National Library of Energy BETA

Sample records for monte carlo simulations

  1. Monte Carlo Simulations of APEX

    SciTech Connect (OSTI)

    Xu, G.

    1995-10-01

    Monte Carlo simulationsof the APEX apparatus, a spectrometer designed to meausre positron-electron pairs produced in heavy-ion collisions, carried out using GEANT are reported. The results of these simulations are compared with data from measurements of conversion electron, positron and part emitting sources as well as with the results of in-beam measurements of positrons and electrons. The overall description of the performance of the apparatus is excellent.

  2. Monte Carlo simulation for the transport beamline

    SciTech Connect (OSTI)

    Romano, F.; Cuttone, G.; Jia, S. B.; Varisano, A.; Attili, A.; Marchetto, F.; Russo, G.; Cirrone, G. A. P.; Schillaci, F.; Scuderi, V.; Carpinelli, M.

    2013-07-26

    In the framework of the ELIMED project, Monte Carlo (MC) simulations are widely used to study the physical transport of charged particles generated by laser-target interactions and to preliminarily evaluate fluence and dose distributions. An energy selection system and the experimental setup for the TARANIS laser facility in Belfast (UK) have been already simulated with the GEANT4 (GEometry ANd Tracking) MC toolkit. Preliminary results are reported here. Future developments are planned to implement a MC based 3D treatment planning in order to optimize shots number and dose delivery.

  3. Multilevel Monte Carlo simulation of Coulomb collisions

    SciTech Connect (OSTI)

    Rosin, M.S.; Ricketson, L.F.; Dimits, A.M.; Caflisch, R.E.; Cohen, B.I.

    2014-10-01

    We present a new, for plasma physics, highly efficient multilevel Monte Carlo numerical method for simulating Coulomb collisions. The method separates and optimally minimizes the finite-timestep and finite-sampling errors inherent in the Langevin representation of the Landau–Fokker–Planck equation. It does so by combining multiple solutions to the underlying equations with varying numbers of timesteps. For a desired level of accuracy ε, the computational cost of the method is O(ε{sup −2}) or O(ε{sup −2}(lnε){sup 2}), depending on the underlying discretization, Milstein or Euler–Maruyama respectively. This is to be contrasted with a cost of O(ε{sup −3}) for direct simulation Monte Carlo or binary collision methods. We successfully demonstrate the method with a classic beam diffusion test case in 2D, making use of the Lévy area approximation for the correlated Milstein cross terms, and generating a computational saving of a factor of 100 for ε=10{sup −5}. We discuss the importance of the method for problems in which collisions constitute the computational rate limiting step, and its limitations.

  4. Cluster expansion modeling and Monte Carlo simulation of alnico...

    Office of Scientific and Technical Information (OSTI)

    Accepted Manuscript: Cluster expansion modeling and Monte Carlo simulation of alnico 5-7 permanent magnets This content will become publicly available on March 5, 2016 Prev Next...

  5. Efficient Monte Carlo Simulations of Gas Molecules Inside Porous...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials Previous Next List J. Kim and B. Smit, J. Chem. Theory Comput. 8 (7), 2336 (2012) DOI: 10.1021ct3003699 ...

  6. Monte-Carlo simulation of noise in hard X-ray Transmission Crystal...

    Office of Scientific and Technical Information (OSTI)

    Monte-Carlo simulation of noise in hard X-ray Transmission Crystal Spectrometers: ... Title: Monte-Carlo simulation of noise in hard X-ray Transmission Crystal Spectrometers: ...

  7. Linac Coherent Light Source Monte Carlo Simulation

    Energy Science and Technology Software Center (OSTI)

    2006-03-15

    This suite consists of codes to generate an initial x-ray photon distribution and to propagate the photons through various objects. The suite is designed specifically for simulating the Linac Coherent Light Source, and x-ray free electron laser (XFEL) being built at the Stanford Linear Accelerator Center. The purpose is to provide sufficiently detailed characteristics of the laser to engineers who are designing the laser diagnostics.

  8. Molecular Monte Carlo Simulations Using Graphics Processing Units...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    allocation of the GPU hardware resources. We make comparisons between the GPU and the serial CPU Monte Carlo implementations to assess speedup over conventional microprocessors....

  9. Quantum Monte Carlo Simulation of Overpressurized Liquid {sup 4}He

    SciTech Connect (OSTI)

    Vranjes, L.; Boronat, J.; Casulleras, J.; Cazorla, C.

    2005-09-30

    A diffusion Monte Carlo simulation of superfluid {sup 4}He at zero temperature and pressures up to 275 bar is presented. Increasing the pressure beyond freezing ({approx}25 bar), the liquid enters the overpressurized phase in a metastable state. In this regime, we report results of the equation of state and the pressure dependence of the static structure factor, the condensate fraction, and the excited-state energy corresponding to the roton. Along this large pressure range, both the condensate fraction and the roton energy decrease but do not become zero. The roton energies obtained are compared with recent experimental data in the overpressurized regime.

  10. Cluster Monte Carlo simulations of the nematic-isotropic transition

    SciTech Connect (OSTI)

    Priezjev, N. V.; Pelcovits, Robert A.

    2001-06-01

    We report the results of simulations of the three-dimensional Lebwohl-Lasher model of the nematic-isotropic transition using a single cluster Monte Carlo algorithm. The algorithm, first introduced by Kunz and Zumbach to study two-dimensional nematics, is a modification of the Wolff algorithm for spin systems, and greatly reduces critical slowing down. We calculate the free energy in the neighborhood of the transition for systems up to linear size 70. We find a double well structure with a barrier that grows with increasing system size. We thus obtain an upper estimate of the value of the transition temperature in the thermodynamic limit.

  11. Monte Carlo Simulation Tool Installation and Operation Guide

    SciTech Connect (OSTI)

    Aguayo Navarrete, Estanislao; Ankney, Austin S.; Berguson, Timothy J.; Kouzes, Richard T.; Orrell, John L.; Troy, Meredith D.; Wiseman, Clinton G.

    2013-09-02

    This document provides information on software and procedures for Monte Carlo simulations based on the Geant4 toolkit, the ROOT data analysis software and the CRY cosmic ray library. These tools have been chosen for its application to shield design and activation studies as part of the simulation task for the Majorana Collaboration. This document includes instructions for installation, operation and modification of the simulation code in a high cyber-security computing environment, such as the Pacific Northwest National Laboratory network. It is intended as a living document, and will be periodically updated. It is a starting point for information collection by an experimenter, and is not the definitive source. Users should consult with one of the authors for guidance on how to find the most current information for their needs.

  12. Optimization of Monte Carlo transport simulations in stochastic media

    SciTech Connect (OSTI)

    Liang, C.; Ji, W.

    2012-07-01

    This paper presents an accurate and efficient approach to optimize radiation transport simulations in a stochastic medium of high heterogeneity, like the Very High Temperature Gas-cooled Reactor (VHTR) configurations packed with TRISO fuel particles. Based on a fast nearest neighbor search algorithm, a modified fast Random Sequential Addition (RSA) method is first developed to speed up the generation of the stochastic media systems packed with both mono-sized and poly-sized spheres. A fast neutron tracking method is then developed to optimize the next sphere boundary search in the radiation transport procedure. In order to investigate their accuracy and efficiency, the developed sphere packing and neutron tracking methods are implemented into an in-house continuous energy Monte Carlo code to solve an eigenvalue problem in VHTR unit cells. Comparison with the MCNP benchmark calculations for the same problem indicates that the new methods show considerably higher computational efficiency. (authors)

  13. Complete Monte Carlo Simulation of Neutron Scattering Experiments

    SciTech Connect (OSTI)

    Drosg, M.

    2011-12-13

    In the far past, it was not possible to accurately correct for the finite geometry and the finite sample size of a neutron scattering set-up. The limited calculation power of the ancient computers as well as the lack of powerful Monte Carlo codes and the limitation in the data base available then prevented a complete simulation of the actual experiment. Using e.g. the Monte Carlo neutron transport code MCNPX [1], neutron scattering experiments can be simulated almost completely with a high degree of precision using a modern PC, which has a computing power that is ten thousand times that of a super computer of the early 1970s. Thus, (better) corrections can also be obtained easily for previous published data provided that these experiments are sufficiently well documented. Better knowledge of reference data (e.g. atomic mass, relativistic correction, and monitor cross sections) further contributes to data improvement. Elastic neutron scattering experiments from liquid samples of the helium isotopes performed around 1970 at LANL happen to be very well documented. Considering that the cryogenic targets are expensive and complicated, it is certainly worthwhile to improve these data by correcting them using this comparatively straightforward method. As two thirds of all differential scattering cross section data of {sup 3}He(n,n){sup 3}He are connected to the LANL data, it became necessary to correct the dependent data measured in Karlsruhe, Germany, as well. A thorough simulation of both the LANL experiments and the Karlsruhe experiment is presented, starting from the neutron production, followed by the interaction in the air, the interaction with the cryostat structure, and finally the scattering medium itself. In addition, scattering from the hydrogen reference sample was simulated. For the LANL data, the multiple scattering corrections are smaller by a factor of five at least, making this work relevant. Even more important are the corrections to the Karlsruhe data

  14. Improving computational efficiency of Monte Carlo simulations with variance reduction

    SciTech Connect (OSTI)

    Turner, A.

    2013-07-01

    CCFE perform Monte-Carlo transport simulations on large and complex tokamak models such as ITER. Such simulations are challenging since streaming and deep penetration effects are equally important. In order to make such simulations tractable, both variance reduction (VR) techniques and parallel computing are used. It has been found that the application of VR techniques in such models significantly reduces the efficiency of parallel computation due to 'long histories'. VR in MCNP can be accomplished using energy-dependent weight windows. The weight window represents an 'average behaviour' of particles, and large deviations in the arriving weight of a particle give rise to extreme amounts of splitting being performed and a long history. When running on parallel clusters, a long history can have a detrimental effect on the parallel efficiency - if one process is computing the long history, the other CPUs complete their batch of histories and wait idle. Furthermore some long histories have been found to be effectively intractable. To combat this effect, CCFE has developed an adaptation of MCNP which dynamically adjusts the WW where a large weight deviation is encountered. The method effectively 'de-optimises' the WW, reducing the VR performance but this is offset by a significant increase in parallel efficiency. Testing with a simple geometry has shown the method does not bias the result. This 'long history method' has enabled CCFE to significantly improve the performance of MCNP calculations for ITER on parallel clusters, and will be beneficial for any geometry combining streaming and deep penetration effects. (authors)

  15. Monte Carlo Simulations of Cosmic Rays Hadronic Interactions

    SciTech Connect (OSTI)

    Aguayo Navarrete, Estanislao; Orrell, John L.; Kouzes, Richard T.

    2011-04-01

    This document describes the construction and results of the MaCoR software tool, developed to model the hadronic interactions of cosmic rays with different geometries of materials. The ubiquity of cosmic radiation in the environment results in the activation of stable isotopes, referred to as cosmogenic activities. The objective is to use this application in conjunction with a model of the MAJORANA DEMONSTRATOR components, from extraction to deployment, to evaluate cosmogenic activation of such components before and after deployment. The cosmic ray showers include several types of particles with a wide range of energy (MeV to GeV). It is infeasible to compute an exact result with a deterministic algorithm for this problem; Monte Carlo simulations are a more suitable approach to model cosmic ray hadronic interactions. In order to validate the results generated by the application, a test comparing experimental muon flux measurements and those predicted by the application is presented. The experimental and simulated results have a deviation of 3%.

  16. Monte Carlo Benchmark

    Energy Science and Technology Software Center (OSTI)

    2010-10-20

    The "Monte Carlo Benchmark" (MCB) is intended to model the computatiional performance of Monte Carlo algorithms on parallel architectures. It models the solution of a simple heuristic transport equation using a Monte Carlo technique. The MCB employs typical features of Monte Carlo algorithms such as particle creation, particle tracking, tallying particle information, and particle destruction. Particles are also traded among processors using MPI calls.

  17. On-the-fly nuclear data processing methods for Monte Carlo simulations of fast spectrum systems

    SciTech Connect (OSTI)

    Walsh, Jon

    2015-08-31

    The presentation summarizes work performed over summer 2015 related to Monte Carlo simulations. A flexible probability table interpolation scheme has been implemented and tested with results comparing favorably to the continuous phase-space on-the-fly approach.

  18. Monte Carlo Example Programs

    Energy Science and Technology Software Center (OSTI)

    2006-05-09

    The Monte Carlo example programs VARHATOM and DMCATOM are two small, simple FORTRAN programs that illustrate the use of the Monte Carlo Mathematical technique for calculating the ground state energy of the hydrogen atom.

  19. Quantum Monte Carlo simulation of spin-polarized H

    SciTech Connect (OSTI)

    Markic, L. Vranjes; Boronat, J.; Casulleras, J.

    2007-02-01

    The ground-state properties of spin polarized hydrogen H{down_arrow} are obtained by means of diffusion Monte Carlo calculations. Using the most accurate to date ab initio H{down_arrow}-H{down_arrow} interatomic potential we have studied its gas phase, from the very dilute regime until densities above its freezing point. At very small densities, the equation of state of the gas is very well described in terms of the gas parameter {rho}a{sup 3}, with a the s-wave scattering length. The solid phase has also been studied up to high pressures. The gas-solid phase transition occurs at a pressure of 173 bar, a much higher value than suggested by previous approximate descriptions.

  20. Accuracy of Monte Carlo simulations compared to in-vivo MDCT dosimetry

    SciTech Connect (OSTI)

    Bostani, Maryam McMillan, Kyle; Cagnon, Chris H.; McNitt-Gray, Michael F.; Mueller, Jonathon W.; Cody, Dianna D.; DeMarco, John J.

    2015-02-15

    Purpose: The purpose of this study was to assess the accuracy of a Monte Carlo simulation-based method for estimating radiation dose from multidetector computed tomography (MDCT) by comparing simulated doses in ten patients to in-vivo dose measurements. Methods: MD Anderson Cancer Center Institutional Review Board approved the acquisition of in-vivo rectal dose measurements in a pilot study of ten patients undergoing virtual colonoscopy. The dose measurements were obtained by affixing TLD capsules to the inner lumen of rectal catheters. Voxelized patient models were generated from the MDCT images of the ten patients, and the dose to the TLD for all exposures was estimated using Monte Carlo based simulations. The Monte Carlo simulation results were compared to the in-vivo dose measurements to determine accuracy. Results: The calculated mean percent difference between TLD measurements and Monte Carlo simulations was −4.9% with standard deviation of 8.7% and a range of −22.7% to 5.7%. Conclusions: The results of this study demonstrate very good agreement between simulated and measured doses in-vivo. Taken together with previous validation efforts, this work demonstrates that the Monte Carlo simulation methods can provide accurate estimates of radiation dose in patients undergoing CT examinations.

  1. The LSNDMC Monte Carlo

    SciTech Connect (OSTI)

    McIlhany, K.; Whitehouse, D.; Smith, D.; Eisner, A.M.; Wang, Y.X.

    1994-12-31

    A Monte Carlo program describing the response of the Liquid Scintillation Neutrino Detector (LSND) at the Los Alamos Meson Physics Facility (LAMPF) was written using the GEANT geometry and simulation package. Neutrino interactions were simulated in the detector through the production of Cerenkov and scintillation light in the range of 2-3 eV. Since GEANT does not normally track photons to electron-volt energies, the tracking program (TRAK) was modified to produce both Cerenkov and scintillator light, the latter being simulated using the Birks equation. The LSND Monte Carlo program was used to predict the quantity of scintillator (b-PBD) used in the mineral oil to provide a ratio of roughly 4:1 light output resulting from scintillation and Cerenkov light respectively.

  2. MONTE CARLO SIMULATION OF METASTABLE OXYGEN PHOTOCHEMISTRY IN COMETARY ATMOSPHERES

    SciTech Connect (OSTI)

    Bisikalo, D. V.; Shematovich, V. I. [Institute of Astronomy of the Russian Academy of Sciences, Moscow (Russian Federation); Grard, J.-C.; Hubert, B. [Laboratory for Planetary and Atmospheric Physics (LPAP), University of Lige, Lige (Belgium); Jehin, E.; Decock, A. [Origines Cosmologiques et Astrophysiques (ORCA), University of Lige (Belgium); Hutsemkers, D. [Extragalactic Astrophysics and Space Observations (EASO), University of Lige (Belgium); Manfroid, J., E-mail: B.Hubert@ulg.ac.be [High Energy Astrophysics Group (GAPHE), University of Lige (Belgium)

    2015-01-01

    Cometary atmospheres are produced by the outgassing of material, mainly H{sub 2}O, CO, and CO{sub 2} from the nucleus of the comet under the energy input from the Sun. Subsequent photochemical processes lead to the production of other species generally absent from the nucleus, such as OH. Although all comets are different, they all have a highly rarefied atmosphere, which is an ideal environment for nonthermal photochemical processes to take place and influence the detailed state of the atmosphere. We develop a Monte Carlo model of the coma photochemistry. We compute the energy distribution functions (EDF) of the metastable O({sup 1}D) and O({sup 1}S) species and obtain the red (630nm) and green (557.7nm) spectral line shapes of the full coma, consistent with the computed EDFs and the expansion velocity. We show that both species have a severely non-Maxwellian EDF, that results in broad spectral lines and the suprathermal broadening dominates due to the expansion motion. We apply our model to the atmosphere of comet C/1996 B2 (Hyakutake) and 103P/Hartley 2. The computed width of the green line, expressed in terms of speed, is lower than that of the red line. This result is comparable to previous theoretical analyses, but in disagreement with observations. We explain that the spectral line shape does not only depend on the exothermicity of the photochemical production mechanisms, but also on thermalization, due to elastic collisions, reducing the width of the emission line coming from the O({sup 1}D) level, which has a longer lifetime.

  3. Isotropic Monte Carlo Grain Growth

    Energy Science and Technology Software Center (OSTI)

    2013-04-25

    IMCGG performs Monte Carlo simulations of normal grain growth in metals on a hexagonal grid in two dimensions with periodic boundary conditions. This may be performed with either an isotropic or a misorientation - and incliantion-dependent grain boundary energy.

  4. A hybrid Monte Carlo method for equilibrium equation of state...

    Office of Scientific and Technical Information (OSTI)

    MONTE CARLO SIMULATION METHODS Benchmark for perturbation theory methods NPT, NVT - single ... EXPLOSIVES; MIXTURES; MONTE CARLO METHOD; PERTURBATION THEORY; SHOCK WAVES; SIMULATION

  5. 3D Direct Simulation Monte Carlo Code Which Solves for Geometrics

    Energy Science and Technology Software Center (OSTI)

    1998-01-13

    Pegasus is a 3D Direct Simulation Monte Carlo Code which solves for geometries which can be represented by bodies of revolution. Included are all the surface chemistry enhancements in the 2D code Icarus as well as a real vacuum pump model. The code includes multiple species transport.

  6. The effects of mapping CT images to Monte Carlo materials on GEANT4 proton simulation accuracy

    SciTech Connect (OSTI)

    Barnes, Samuel; McAuley, Grant; Slater, James; Wroe, Andrew

    2013-04-15

    Purpose: Monte Carlo simulations of radiation therapy require conversion from Hounsfield units (HU) in CT images to an exact tissue composition and density. The number of discrete densities (or density bins) used in this mapping affects the simulation accuracy, execution time, and memory usage in GEANT4 and other Monte Carlo code. The relationship between the number of density bins and CT noise was examined in general for all simulations that use HU conversion to density. Additionally, the effect of this on simulation accuracy was examined for proton radiation. Methods: Relative uncertainty from CT noise was compared with uncertainty from density binning to determine an upper limit on the number of density bins required in the presence of CT noise. Error propagation analysis was also performed on continuously slowing down approximation range calculations to determine the proton range uncertainty caused by density binning. These results were verified with Monte Carlo simulations. Results: In the presence of even modest CT noise (5 HU or 0.5%) 450 density bins were found to only cause a 5% increase in the density uncertainty (i.e., 95% of density uncertainty from CT noise, 5% from binning). Larger numbers of density bins are not required as CT noise will prevent increased density accuracy; this applies across all types of Monte Carlo simulations. Examining uncertainty in proton range, only 127 density bins are required for a proton range error of <0.1 mm in most tissue and <0.5 mm in low density tissue (e.g., lung). Conclusions: By considering CT noise and actual range uncertainty, the number of required density bins can be restricted to a very modest 127 depending on the application. Reducing the number of density bins provides large memory and execution time savings in GEANT4 and other Monte Carlo packages.

  7. Numerical thermalization in particle-in-cell simulations with Monte-Carlo collisions

    SciTech Connect (OSTI)

    Lai, P. Y.; Lin, T. Y.; Lin-Liu, Y. R.; Chen, S. H.

    2014-12-15

    Numerical thermalization in collisional one-dimensional (1D) electrostatic (ES) particle-in-cell (PIC) simulations was investigated. Two collision models, the pitch-angle scattering of electrons by the stationary ion background and large-angle collisions between the electrons and the neutral background, were included in the PIC simulation using Monte-Carlo methods. The numerical results show that the thermalization times in both models were considerably reduced by the additional Monte-Carlo collisions as demonstrated by comparisons with Turner's previous simulation results based on a head-on collision model [M. M. Turner, Phys. Plasmas 13, 033506 (2006)]. However, the breakdown of Dawson's scaling law in the collisional 1D ES PIC simulation is more complicated than that was observed by Turner, and the revised scaling law of the numerical thermalization time with numerical parameters are derived on the basis of the simulation results obtained in this study.

  8. Particle Splitting for Monte-Carlo Simulation of the National...

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: English Subject: 42 ENGINEERING; EFFICIENCY; LAWRENCE LIVERMORE NATIONAL LABORATORY; NEUTRONS; OPTIMIZATION; SIMULATION; STATISTICS; ...

  9. Posters Monte Carlo Simulation of Longwave Fluxes Through Broken Scattering Cloud Fields

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    5 Posters Monte Carlo Simulation of Longwave Fluxes Through Broken Scattering Cloud Fields E. E. Takara and R. G. Ellingson University of Maryland College Park, Maryland To simplify the analysis, we made several assumptions: the clouds were cuboidal; they were all identically sized and shaped; and they had constant optical properties. Results and Discussion The model was run for a set of cloud fields with clouds of varying optical thickness and scattering albedo. The predicted effective cloud

  10. Molecular dynamics and Monte Carlo simulations resolve apparent diffusion rate differences for proteins confined in nanochannels

    SciTech Connect (OSTI)

    Tringe, J. W.; Ileri, N.; Levie, H. W.; Stroeve, P.; Ustach, V.; Faller, R.; Renaud, P.

    2015-08-01

    We use Molecular Dynamics and Monte Carlo simulations to examine molecular transport phenomena in nanochannels, explaining four orders of magnitude difference in wheat germ agglutinin (WGA) protein diffusion rates observed by fluorescence correlation spectroscopy (FCS) and by direct imaging of fluorescently-labeled proteins. We first use the ESPResSo Molecular Dynamics code to estimate the surface transport distance for neutral and charged proteins. We then employ a Monte Carlo model to calculate the paths of protein molecules on surfaces and in the bulk liquid transport medium. Our results show that the transport characteristics depend strongly on the degree of molecular surface coverage. Atomic force microscope characterization of surfaces exposed to WGA proteins for 1000 s show large protein aggregates consistent with the predicted coverage. These calculations and experiments provide useful insight into the details of molecular motion in confined geometries.

  11. Molecular dynamics and Monte Carlo simulations resolve apparent diffusion rate differences for proteins confined in nanochannels

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Tringe, J. W.; Ileri, N.; Levie, H. W.; Stroeve, P.; Ustach, V.; Faller, R.; Renaud, P.

    2015-08-01

    We use Molecular Dynamics and Monte Carlo simulations to examine molecular transport phenomena in nanochannels, explaining four orders of magnitude difference in wheat germ agglutinin (WGA) protein diffusion rates observed by fluorescence correlation spectroscopy (FCS) and by direct imaging of fluorescently-labeled proteins. We first use the ESPResSo Molecular Dynamics code to estimate the surface transport distance for neutral and charged proteins. We then employ a Monte Carlo model to calculate the paths of protein molecules on surfaces and in the bulk liquid transport medium. Our results show that the transport characteristics depend strongly on the degree of molecular surface coverage.more » Atomic force microscope characterization of surfaces exposed to WGA proteins for 1000 s show large protein aggregates consistent with the predicted coverage. These calculations and experiments provide useful insight into the details of molecular motion in confined geometries.« less

  12. Nonequilibrium candidate Monte Carlo: A new tool for efficient equilibrium simulation

    SciTech Connect (OSTI)

    Nilmeier, Jerome P.; Crooks, Gavin E.; Minh, David D. L.; Chodera, John D.

    2011-11-08

    Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also rapidly sample uncorrelated configurations. Here, we introduce a new class of moves based on nonequilibrium dynamics: candidate configurations are generated through a finite-time process in which a system is actively driven out of equilibrium, and accepted with criteria that preserve the equilibrium distribution. The acceptance rule is similar to the Metropolis acceptance probability, but related to the nonequilibrium work rather than the instantaneous energy difference. Our method is applicable to sampling from both a single thermodynamic state or a mixture of thermodynamic states, and allows both coordinates and thermodynamic parameters to be driven in nonequilibrium proposals. While generating finite-time switching trajectories incurs an additional cost, driving some degrees of freedom while allowing others to evolve naturally can lead to large enhancements in acceptance probabilities, greatly reducing structural correlation times. Using nonequilibrium driven processes vastly expands the repertoire of useful Monte Carlo proposals in simulations of dense solvated systems.

  13. Radiation doses in volume-of-interest breast computed tomography—A Monte Carlo simulation study

    SciTech Connect (OSTI)

    Lai, Chao-Jen Zhong, Yuncheng; Yi, Ying; Wang, Tianpeng; Shaw, Chris C.

    2015-06-15

    Purpose: Cone beam breast computed tomography (breast CT) with true three-dimensional, nearly isotropic spatial resolution has been developed and investigated over the past decade to overcome the problem of lesions overlapping with breast anatomical structures on two-dimensional mammographic images. However, the ability of breast CT to detect small objects, such as tissue structure edges and small calcifications, is limited. To resolve this problem, the authors proposed and developed a volume-of-interest (VOI) breast CT technique to image a small VOI using a higher radiation dose to improve that region’s visibility. In this study, the authors performed Monte Carlo simulations to estimate average breast dose and average glandular dose (AGD) for the VOI breast CT technique. Methods: Electron–Gamma-Shower system code-based Monte Carlo codes were used to simulate breast CT. The Monte Carlo codes estimated were validated using physical measurements of air kerma ratios and point doses in phantoms with an ion chamber and optically stimulated luminescence dosimeters. The validated full cone x-ray source was then collimated to simulate half cone beam x-rays to image digital pendant-geometry, hemi-ellipsoidal, homogeneous breast phantoms and to estimate breast doses with full field scans. 13-cm in diameter, 10-cm long hemi-ellipsoidal homogeneous phantoms were used to simulate median breasts. Breast compositions of 25% and 50% volumetric glandular fractions (VGFs) were used to investigate the influence on breast dose. The simulated half cone beam x-rays were then collimated to a narrow x-ray beam with an area of 2.5 × 2.5 cm{sup 2} field of view at the isocenter plane and to perform VOI field scans. The Monte Carlo results for the full field scans and the VOI field scans were then used to estimate the AGD for the VOI breast CT technique. Results: The ratios of air kerma ratios and dose measurement results from the Monte Carlo simulation to those from the physical

  14. Radiation doses in cone-beam breast computed tomography: A Monte Carlo simulation study

    SciTech Connect (OSTI)

    Yi Ying; Lai, Chao-Jen; Han Tao; Zhong Yuncheng; Shen Youtao; Liu Xinming; Ge Shuaiping; You Zhicheng; Wang Tianpeng; Shaw, Chris C.

    2011-02-15

    Purpose: In this article, we describe a method to estimate the spatial dose variation, average dose and mean glandular dose (MGD) for a real breast using Monte Carlo simulation based on cone beam breast computed tomography (CBBCT) images. We present and discuss the dose estimation results for 19 mastectomy breast specimens, 4 homogeneous breast models, 6 ellipsoidal phantoms, and 6 cylindrical phantoms. Methods: To validate the Monte Carlo method for dose estimation in CBBCT, we compared the Monte Carlo dose estimates with the thermoluminescent dosimeter measurements at various radial positions in two polycarbonate cylinders (11- and 15-cm in diameter). Cone-beam computed tomography (CBCT) images of 19 mastectomy breast specimens, obtained with a bench-top experimental scanner, were segmented and used to construct 19 structured breast models. Monte Carlo simulation of CBBCT with these models was performed and used to estimate the point doses, average doses, and mean glandular doses for unit open air exposure at the iso-center. Mass based glandularity values were computed and used to investigate their effects on the average doses as well as the mean glandular doses. Average doses for 4 homogeneous breast models were estimated and compared to those of the corresponding structured breast models to investigate the effect of tissue structures. Average doses for ellipsoidal and cylindrical digital phantoms of identical diameter and height were also estimated for various glandularity values and compared with those for the structured breast models. Results: The absorbed dose maps for structured breast models show that doses in the glandular tissue were higher than those in the nearby adipose tissue. Estimated average doses for the homogeneous breast models were almost identical to those for the structured breast models (p=1). Normalized average doses estimated for the ellipsoidal phantoms were similar to those for the structured breast models (root mean square (rms

  15. An Evaluation of Monte Carlo Simulations of Neutron Multiplicity Measurements of Plutonium Metal

    SciTech Connect (OSTI)

    Mattingly, John; Miller, Eric; Solomon, Clell J. Jr.; Dennis, Ben; Meldrum, Amy; Clarke, Shaun; Pozzi, Sara

    2012-06-21

    In January 2009, Sandia National Laboratories conducted neutron multiplicity measurements of a polyethylene-reflected plutonium metal sphere. Over the past 3 years, those experiments have been collaboratively analyzed using Monte Carlo simulations conducted by University of Michigan (UM), Los Alamos National Laboratory (LANL), Sandia National Laboratories (SNL), and North Carolina State University (NCSU). Monte Carlo simulations of the experiments consistently overpredict the mean and variance of the measured neutron multiplicity distribution. This paper presents a sensitivity study conducted to evaluate the potential sources of the observed errors. MCNPX-PoliMi simulations of plutonium neutron multiplicity measurements exhibited systematic over-prediction of the neutron multiplicity distribution. The over-prediction tended to increase with increasing multiplication. MCNPX-PoliMi had previously been validated against only very low multiplication benchmarks. We conducted sensitivity studies to try to identify the cause(s) of the simulation errors; we eliminated the potential causes we identified, except for Pu-239 {bar {nu}}. A very small change (-1.1%) in the Pu-239 {bar {nu}} dramatically improved the accuracy of the MCNPX-PoliMi simulation for all 6 measurements. This observation is consistent with the trend observed in the bias exhibited by the MCNPX-PoliMi simulations: a very small error in {bar {nu}} is 'magnified' by increasing multiplication. We applied a scalar adjustment to Pu-239 {bar {nu}} (independent of neutron energy); an adjustment that depends on energy is probably more appropriate.

  16. MCViNE- An object oriented Monte Carlo neutron ray tracing simulation package

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Lin, J. Y. Y.; Smith, Hillary L.; Granroth, Garrett E.; Abernathy, Douglas L.; Lumsden, Mark D.; Winn, Barry L.; Aczel, Adam A.; Aivazis, Michael; Fultz, Brent

    2015-11-28

    MCViNE (Monte-Carlo VIrtual Neutron Experiment) is an open-source Monte Carlo (MC) neutron ray-tracing software for performing computer modeling and simulations that mirror real neutron scattering experiments. We exploited the close similarity between how instrument components are designed and operated and how such components can be modeled in software. For example we used object oriented programming concepts for representing neutron scatterers and detector systems, and recursive algorithms for implementing multiple scattering. Combining these features together in MCViNE allows one to handle sophisticated neutron scattering problems in modern instruments, including, for example, neutron detection by complex detector systems, and single and multiplemore » scattering events in a variety of samples and sample environments. In addition, MCViNE can use simulation components from linear-chain-based MC ray tracing packages which facilitates porting instrument models from those codes. Furthermore it allows for components written solely in Python, which expedites prototyping of new components. These developments have enabled detailed simulations of neutron scattering experiments, with non-trivial samples, for time-of-flight inelastic instruments at the Spallation Neutron Source. Examples of such simulations for powder and single-crystal samples with various scattering kernels, including kernels for phonon and magnon scattering, are presented. As a result, with simulations that closely reproduce experimental results, scattering mechanisms can be turned on and off to determine how they contribute to the measured scattering intensities, improving our understanding of the underlying physics.« less

  17. MCViNE- An object oriented Monte Carlo neutron ray tracing simulation package

    SciTech Connect (OSTI)

    Lin, J. Y. Y.; Smith, Hillary L.; Granroth, Garrett E.; Abernathy, Douglas L.; Lumsden, Mark D.; Winn, Barry L.; Aczel, Adam A.; Aivazis, Michael; Fultz, Brent

    2015-11-28

    MCViNE (Monte-Carlo VIrtual Neutron Experiment) is an open-source Monte Carlo (MC) neutron ray-tracing software for performing computer modeling and simulations that mirror real neutron scattering experiments. We exploited the close similarity between how instrument components are designed and operated and how such components can be modeled in software. For example we used object oriented programming concepts for representing neutron scatterers and detector systems, and recursive algorithms for implementing multiple scattering. Combining these features together in MCViNE allows one to handle sophisticated neutron scattering problems in modern instruments, including, for example, neutron detection by complex detector systems, and single and multiple scattering events in a variety of samples and sample environments. In addition, MCViNE can use simulation components from linear-chain-based MC ray tracing packages which facilitates porting instrument models from those codes. Furthermore it allows for components written solely in Python, which expedites prototyping of new components. These developments have enabled detailed simulations of neutron scattering experiments, with non-trivial samples, for time-of-flight inelastic instruments at the Spallation Neutron Source. Examples of such simulations for powder and single-crystal samples with various scattering kernels, including kernels for phonon and magnon scattering, are presented. As a result, with simulations that closely reproduce experimental results, scattering mechanisms can be turned on and off to determine how they contribute to the measured scattering intensities, improving our understanding of the underlying physics.

  18. Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study

    SciTech Connect (OSTI)

    Alfonso, Dominic R.; Tafen, De Nyago

    2015-04-28

    The atomic diffusion in fcc NiAl binary alloys was studied by kinetic Monte Carlo simulation. The environment dependent hopping barriers were computed using a pair interaction model whose parameters were fitted to relevant data derived from electronic structure calculations. Long time diffusivities were calculated and the effect of composition change on the tracer diffusion coefficients was analyzed. These results indicate that this variation has noticeable impact on the atomic diffusivities. A reduction in the mobility of both Ni and Al is demonstrated with increasing Al content. As a result, examination of the pair interaction between atoms was carried out for the purpose of understanding the predicted trends.

  19. Monte Carlo simulations of channeling spectra recorded for samples containing complex defects

    SciTech Connect (OSTI)

    Jagielski, Jacek; Turos, Prof. Andrzej; Nowicki, Lech; Jozwik, P.; Shutthanandan, Vaithiyalingam; Zhang, Yanwen; Sathish, N.; Thome, Lionel; Stonert, A.; Jozwik-Biala, Iwona

    2012-01-01

    The aim of the present paper is to describe the current status of the development of McChasy, a Monte Carlo simulation code, to make it suitable for the analysis of dislocations and dislocation loops in crystals. Such factors like the shape of the bent channel and geometrical distortions of the crystalline structure in the vicinity of dislocation has been discussed. The results obtained demonstrate that the new procedure applied to the spectra recorded on crystals containing dislocation yields damage profiles which are independent of the energy of the analyzing beam.

  20. Monte Carlo simulations of channeling spectra recorded for samples containing complex defects

    SciTech Connect (OSTI)

    Jagielski, Jacek K.; Turos, Andrzej W.; Nowicki, L.; Jozwik, Przemyslaw A.; Shutthanandan, V.; Zhang, Yanwen; Sathish, N.; Thome, Lionel; Stonert, A.; Jozwik Biala, Iwona

    2012-02-15

    The main aim of the present paper is to describe the current status of the development of McChasy, a Monte Carlo simulation code, to make it suitable for the analysis of dislocations and dislocation loops in crystals. Such factors like the shape of the bent channel and geometrical distortions of the crystalline structure in the vicinity of dislocation has been discussed. Several examples of the analysis performed at different energies of analyzing ions are presented. The results obtained demonstrate that the new procedure applied to the spectra recorded on crystals containing dislocation yields damage profiles which are independent of the energy of the analyzing beam.

  1. Monte Carlo Simulation of Electron Transport in 4H- and 6H-SiC

    SciTech Connect (OSTI)

    Sun, C. C.; You, A. H.; Wong, E. K.

    2010-07-07

    The Monte Carlo (MC) simulation of electron transport properties at high electric field region in 4H- and 6H-SiC are presented. This MC model includes two non-parabolic conduction bands. Based on the material parameters, the electron scattering rates included polar optical phonon scattering, optical phonon scattering and acoustic phonon scattering are evaluated. The electron drift velocity, energy and free flight time are simulated as a function of applied electric field at an impurity concentration of 1x10{sup 18} cm{sup 3} in room temperature. The simulated drift velocity with electric field dependencies is in a good agreement with experimental results found in literature. The saturation velocities for both polytypes are close, but the scattering rates are much more pronounced for 6H-SiC. Our simulation model clearly shows complete electron transport properties in 4H- and 6H-SiC.

  2. Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo

    SciTech Connect (OSTI)

    Zen, Andrea; Luo, Ye Mazzola, Guglielmo Sorella, Sandro; Guidoni, Leonardo

    2015-04-14

    Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum chemistry. In this article, we present a room temperature simulation of liquid water based on the potential energy surface obtained by a many-body wave function through quantum Monte Carlo (QMC) methods. The simulated properties are in good agreement with recent neutron scattering and X-ray experiments, particularly concerning the position of the oxygen-oxygen peak in the radial distribution function, at variance of previous density functional theory attempts. Given the excellent performances of QMC on large scale supercomputers, this work opens new perspectives for predictive and reliable ab initio simulations of complex chemical systems.

  3. Direct simulation Monte Carlo investigation of the Richtmyer-Meshkov instability.

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gallis, Michail A.; Koehler, Timothy P.; Torczynski, John R.; Plimpton, Steven J.

    2015-08-14

    The Richtmyer-Meshkov instability (RMI) is investigated using the Direct Simulation Monte Carlo (DSMC) method of molecular gas dynamics. Due to the inherent statistical noise and the significant computational requirements, DSMC is hardly ever applied to hydrodynamic flows. Here, DSMC RMI simulations are performed to quantify the shock-driven growth of a single-mode perturbation on the interface between two atmospheric-pressure monatomic gases prior to re-shocking as a function of the Atwood and Mach numbers. The DSMC results qualitatively reproduce all features of the RMI and are in reasonable quantitative agreement with existing theoretical and empirical models. The DSMC simulations indicate that theremore » is a universal behavior, consistent with previous work in this field that RMI growth follows.« less

  4. Direct simulation Monte Carlo investigation of the Richtmyer-Meshkov instability.

    SciTech Connect (OSTI)

    Gallis, Michail A.; Koehler, Timothy P.; Torczynski, John R.; Plimpton, Steven J.

    2015-08-14

    The Richtmyer-Meshkov instability (RMI) is investigated using the Direct Simulation Monte Carlo (DSMC) method of molecular gas dynamics. Due to the inherent statistical noise and the significant computational requirements, DSMC is hardly ever applied to hydrodynamic flows. Here, DSMC RMI simulations are performed to quantify the shock-driven growth of a single-mode perturbation on the interface between two atmospheric-pressure monatomic gases prior to re-shocking as a function of the Atwood and Mach numbers. The DSMC results qualitatively reproduce all features of the RMI and are in reasonable quantitative agreement with existing theoretical and empirical models. The DSMC simulations indicate that there is a universal behavior, consistent with previous work in this field that RMI growth follows.

  5. Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

    SciTech Connect (OSTI)

    Dinpajooh, Mohammadhasan; Bai, Peng; Allan, Douglas A.; Siepmann, J. Ilja

    2015-09-21

    Since the seminal paper by Panagiotopoulos [Mol. Phys. 61, 813 (1997)], the Gibbs ensemble Monte Carlo (GEMC) method has been the most popular particle-based simulation approach for the computation of vapor–liquid phase equilibria. However, the validity of GEMC simulations in the near-critical region has been questioned because rigorous finite-size scaling approaches cannot be applied to simulations with fluctuating volume. Valleau [Mol. Simul. 29, 627 (2003)] has argued that GEMC simulations would lead to a spurious overestimation of the critical temperature. More recently, Patel et al. [J. Chem. Phys. 134, 024101 (2011)] opined that the use of analytical tail corrections would be problematic in the near-critical region. To address these issues, we perform extensive GEMC simulations for Lennard-Jones particles in the near-critical region varying the system size, the overall system density, and the cutoff distance. For a system with N = 5500 particles, potential truncation at 8σ and analytical tail corrections, an extrapolation of GEMC simulation data at temperatures in the range from 1.27 to 1.305 yields T{sub c} = 1.3128 ± 0.0016, ρ{sub c} = 0.316 ± 0.004, and p{sub c} = 0.1274 ± 0.0013 in excellent agreement with the thermodynamic limit determined by Potoff and Panagiotopoulos [J. Chem. Phys. 109, 10914 (1998)] using grand canonical Monte Carlo simulations and finite-size scaling. Critical properties estimated using GEMC simulations with different overall system densities (0.296 ≤ ρ{sub t} ≤ 0.336) agree to within the statistical uncertainties. For simulations with tail corrections, data obtained using r{sub cut} = 3.5σ yield T{sub c} and p{sub c} that are higher by 0.2% and 1.4% than simulations with r{sub cut} = 5 and 8σ but still with overlapping 95% confidence intervals. In contrast, GEMC simulations with a truncated and shifted potential show that r{sub cut} = 8σ is insufficient to obtain accurate results. Additional GEMC simulations for hard

  6. Quantum Monte Carlo for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Quantum Monte Carlo for the Electronic Structure of Atoms and Molecules Brian Austin Lester Group, U.C. Berkeley BES Requirements Workshop Rockville, MD February 9, 2010 Outline  Applying QMC to diverse chemical systems  Select systems with high interest and impact  Phenol: bond dissociation energy  Retinal: excitation energy  Algorithmic details  Parallel Strategy  Wave function evaluation O-H Bond Dissociation Energy of Phenol  Ph-OH Ph-O * + H * (36 valence electrons)

  7. Code System to Perform Monte Carlo Simulation of Electron Gamma-Ray Showers in Arbitrary Marerials.

    Energy Science and Technology Software Center (OSTI)

    2002-10-15

    Version 00 PENELOPE performs Monte Carlo simulation of electron-photon showers in arbitrary materials. Initially, it was devised to simulate the PENetration and Energy LOss of Positrons and Electrons in matter; photons were introduced later. The adopted scattering model gives a reliable description of radiation transport in the energy range from a few hundred eV to about 1GeV. PENELOPE generates random electron-photon showers in complex material structures consisting of any number of distinct homogeneous regions (bodies)more » with different compositions. The Penelope Forum list archives and other information can be accessed at http://www.nea.fr/lists/penelope.html. PENELOPE-MPI extends capabilities of PENELOPE-2001 (RSICC C00682MNYCP02; NEA-1525/05) by providing for usage of MPI type parallel drivers and extends the original version's ability to read different types of input data sets such as voxel. The motivation is to increase efficiency of Monte Carlo simulations for medical applications. The physics of the calculations have not been changed, and the original description of PENELOPE-2001 (which follows) is still valid. PENELOPE-2001 contains substantial changes and improvements to the previous versions 1996 and 2000. As for the physics, the model for electron/positron elastic scattering has been revised. Bremsstrahlung emission is now simulated using partial-wave data instead of analytical approximate formulae. Photoelectric absorption in K and L-shells is described from the corresponding partial cross sections. Fluorescence radiation from vacancies in K and L-shells is followed. Refinements were also introduced in electron/positron transport mechanics, mostly to account for energy dependence of the mean free paths for hard events. Simulation routines were re-programmed in a more structured way, and new example MAIN programs were written with a more flexible input and expanded output.« less

  8. Surface Structures of Cubo-octahedral Pt-Mo Catalyst Nanoparticles from Monte Carlo Simulations

    SciTech Connect (OSTI)

    Wang, Guofeng; Van Hove, M.A.; Ross, P.N.; Baskes, M.I.

    2005-03-31

    The surface structures of cubo-octahedral Pt-Mo nanoparticles have been investigated using the Monte Carlo method and modified embedded atom method potentials that we developed for Pt-Mo alloys. The cubo-octahedral Pt-Mo nanoparticles are constructed with disordered fcc configurations, with sizes from 2.5 to 5.0 nm, and with Pt concentrations from 60 to 90 at. percent. The equilibrium Pt-Mo nanoparticle configurations were generated through Monte Carlo simulations allowing both atomic displacements and element exchanges at 600 K. We predict that the Pt atoms weakly segregate to the surfaces of such nanoparticles. The Pt concentrations in the surface are calculated to be 5 to 14 at. percent higher than the Pt concentrations of the nanoparticles. Moreover, the Pt atoms preferentially segregate to the facet sites of the surface, while the Pt and Mo atoms tend to alternate along the edges and vertices of these nanoparticles. We found that decreasing the size or increasing the Pt concentration leads to higher Pt concentrations but fewer Pt-Mo pairs in the Pt-Mo nanoparticle surfaces.

  9. GPU Acceleration of Mean Free Path Based Kernel Density Estimators for Monte Carlo Neutronics Simulations

    SciTech Connect (OSTI)

    Burke, TImothy P.; Kiedrowski, Brian C.; Martin, William R.; Brown, Forrest B.

    2015-11-19

    Kernel Density Estimators (KDEs) are a non-parametric density estimation technique that has recently been applied to Monte Carlo radiation transport simulations. Kernel density estimators are an alternative to histogram tallies for obtaining global solutions in Monte Carlo tallies. With KDEs, a single event, either a collision or particle track, can contribute to the score at multiple tally points with the uncertainty at those points being independent of the desired resolution of the solution. Thus, KDEs show potential for obtaining estimates of a global solution with reduced variance when compared to a histogram. Previously, KDEs have been applied to neutronics for one-group reactor physics problems and fixed source shielding applications. However, little work was done to obtain reaction rates using KDEs. This paper introduces a new form of the MFP KDE that is capable of handling general geometries. Furthermore, extending the MFP KDE to 2-D problems in continuous energy introduces inaccuracies to the solution. An ad-hoc solution to these inaccuracies is introduced that produces errors smaller than 4% at material interfaces.

  10. Massively parallel Monte Carlo for many-particle simulations on GPUs

    SciTech Connect (OSTI)

    Anderson, Joshua A.; Jankowski, Eric; Grubb, Thomas L.; Engel, Michael; Glotzer, Sharon C.

    2013-12-01

    Current trends in parallel processors call for the design of efficient massively parallel algorithms for scientific computing. Parallel algorithms for Monte Carlo simulations of thermodynamic ensembles of particles have received little attention because of the inherent serial nature of the statistical sampling. In this paper, we present a massively parallel method that obeys detailed balance and implement it for a system of hard disks on the GPU. We reproduce results of serial high-precision Monte Carlo runs to verify the method. This is a good test case because the hard disk equation of state over the range where the liquid transforms into the solid is particularly sensitive to small deviations away from the balance conditions. On a Tesla K20, our GPU implementation executes over one billion trial moves per second, which is 148 times faster than on a single Intel Xeon E5540 CPU core, enables 27 times better performance per dollar, and cuts energy usage by a factor of 13. With this improved performance we are able to calculate the equation of state for systems of up to one million hard disks. These large system sizes are required in order to probe the nature of the melting transition, which has been debated for the last forty years. In this paper we present the details of our computational method, and discuss the thermodynamics of hard disks separately in a companion paper.

  11. Use of decision tree analysis and Monte Carlo simulation for downhole material selection

    SciTech Connect (OSTI)

    Cheldi, T.; Cavassi, P.; Lazzari, L.; Pezzotta, L.

    1997-08-01

    The paper describes how corrosion engineers can use the decision tree analysis in order to evaluate and select the best materials for the compilation of a new oil field, characterized by high CO{sub 2} and H{sub 2}S content. The method has been based on the decision tree analysis and the Monte Carlo simulation to obtain the probability distribution of some events to occur (for instance, number of workovers, corrosion inhibitor efficiency, coating damage rate). The corrosion study leads to four different technical solutions, showing different risk and reliability: carbon steel with corrosion allowance and inhibitor injection, coated tubing, and two corrosion resistant alloys, a superduplex stainless steel and a superaustenitic stainless steel. The cost comparison has been carried out by using the Expected Monetary Value criterion applied to the Life Cycle Cost evaluation. The paper presents and discusses the decision tree and the results of simulations.

  12. Direct Monte Carlo simulation of the chemical equilibrium composition of detonation products

    SciTech Connect (OSTI)

    Shaw, M.S.

    1993-06-01

    A new Monte Carlo simulation method has been developed by the author which gives the equilibrium chemical composition of a molecular fluid directly. The usual NPT ensemble (isothermal-isobaric) is implemented with N being the number of atoms instead of molecules. Changes in chemical composition are treated as correlated spatial moves of atoms. Given the interaction potentials between molecular products, ``exact`` EOS points including the equilibrium chemical composition can be determined from the simulations. This method is applied to detonation products at conditions in the region near the Chapman- Jouget state. For the example of NO, it is shown that the CJ detonation velocity can be determined to a few meters per second. A rather small change in cross potentials is shown to shift the chemical equilibrium and the CJ conditions significantly.

  13. Kinetic Monte Carlo simulations of scintillation processes in NaI(Tl)

    SciTech Connect (OSTI)

    Kerisit, Sebastien N.; Wang, Zhiguo; Williams, Richard; Grim, Joel; Gao, Fei

    2014-04-26

    Developing a comprehensive understanding of the processes that govern the scintillation behavior of inorganic scintillators provides a pathway to optimize current scintillators and allows for the science-driven search for new scintillator materials. Recent experimental data on the excitation density dependence of the light yield of inorganic scintillators presents an opportunity to incorporate parameterized interactions between excitations in scintillation models and thus enable more realistic simulations of the nonproportionality of inorganic scintillators. Therefore, a kinetic Monte Carlo (KMC) model of elementary scintillation processes in NaI(Tl) is developed in this work to simulate the kinetics of scintillation for a range of temperatures and Tl concentrations as well as the scintillation efficiency as a function of excitation density. The ability of the KMC model to reproduce available experimental data allows for elucidating the elementary processes that give rise to the kinetics and efficiency of scintillation observed experimentally for a range of conditions.

  14. Simulation of atomic diffusion in the Fcc NiAl system: A kinetic Monte Carlo study

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Alfonso, Dominic R.; Tafen, De Nyago

    2015-04-28

    The atomic diffusion in fcc NiAl binary alloys was studied by kinetic Monte Carlo simulation. The environment dependent hopping barriers were computed using a pair interaction model whose parameters were fitted to relevant data derived from electronic structure calculations. Long time diffusivities were calculated and the effect of composition change on the tracer diffusion coefficients was analyzed. These results indicate that this variation has noticeable impact on the atomic diffusivities. A reduction in the mobility of both Ni and Al is demonstrated with increasing Al content. As a result, examination of the pair interaction between atoms was carried out formore » the purpose of understanding the predicted trends.« less

  15. A bottom collider vertex detector design, Monte-Carlo simulation and analysis package

    SciTech Connect (OSTI)

    Lebrun, P.

    1990-10-01

    A detailed simulation of the BCD vertex detector is underway. Specifications and global design issues are briefly reviewed. The BCD design based on double sided strip detector is described in more detail. The GEANT3-based Monte-Carlo program and the analysis package used to estimate detector performance are discussed in detail. The current status of the expected resolution and signal to noise ratio for the golden'' CP violating mode B{sub d} {yields} {pi}{sup +}{pi}{sup {minus}} is presented. These calculations have been done at FNAL energy ({radical}s = 2.0 TeV). Emphasis is placed on design issues, analysis techniques and related software rather than physics potentials. 20 refs., 46 figs.

  16. Monte Carlo simulation of elongating metallic nanowires in the presence of surfactants

    SciTech Connect (OSTI)

    Gimenez, M. Cecilia; Reinaudi, Luis Leiva, Ezequiel P. M.

    2015-12-28

    Nanowires of different metals undergoing elongation were studied by means of canonical Monte Carlo simulations and the embedded atom method representing the interatomic potentials. The presence of a surfactant medium was emulated by the introduction of an additional stabilization energy, represented by a parameter Q. Several values of the parameter Q and temperatures were analyzed. In general, it was observed for all studied metals that, as Q increases, there is a greater elongation before the nanowire breaks. In the case of silver, linear monatomic chains several atoms long formed at intermediate values of Q and low temperatures. Similar observations were made for the case of silver-gold alloys when the medium interacted selectively with Ag.

  17. Density-functional Monte-Carlo simulation of CuZn order-disorder transition

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Khan, Suffian N.; Eisenbach, Markus

    2016-01-25

    We perform a Wang-Landau Monte Carlo simulation of a Cu0.5Zn0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT) via the all-electron Korringa-Kohn- Rostoker method and self-consistent potentials. Here we find CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific-heat, and short-range order as a function ofmore » internal energy.« less

  18. Billion-atom synchronous parallel kinetic Monte Carlo simulations of critical 3D Ising systems

    SciTech Connect (OSTI)

    Martinez, E.; Monasterio, P.R.; Marian, J.

    2011-02-20

    An extension of the synchronous parallel kinetic Monte Carlo (spkMC) algorithm developed by Martinez et al. [J. Comp. Phys. 227 (2008) 3804] to discrete lattices is presented. The method solves the master equation synchronously by recourse to null events that keep all processors' time clocks current in a global sense. Boundary conflicts are resolved by adopting a chessboard decomposition into non-interacting sublattices. We find that the bias introduced by the spatial correlations attendant to the sublattice decomposition is within the standard deviation of serial calculations, which confirms the statistical validity of our algorithm. We have analyzed the parallel efficiency of spkMC and find that it scales consistently with problem size and sublattice partition. We apply the method to the calculation of scale-dependent critical exponents in billion-atom 3D Ising systems, with very good agreement with state-of-the-art multispin simulations.

  19. Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai -Zhuang; Ho, Kai -Ming

    2015-03-05

    The concerns about the supply and resource of rare earth (RE) metals have generated a lot of interests in searching for high performance RE-free permanent magnets. Alnico alloys are traditional non-RE permanent magnets and have received much attention recently due their good performance at high temperature. In this paper, we develop an accurate and efficient cluster expansion energy model for alnico 5–7. Monte Carlo simulations using the cluster expansion method are performed to investigate the structure of alnico 5–7 at atomistic and nano scales. The alnico 5–7 master alloy is found to decompose into FeCo-rich and NiAl-rich phases at lowmore » temperature. The boundary between these two phases is quite sharp (~2 nm) for a wide range of temperature. The compositions of the main constituents in these two phases become higher when the temperature gets lower. Both FeCo-rich and NiAl-rich phases are in B2 ordering with Fe and Al on α-site and Ni and Co on β-site. The degree of order of the NiAl-rich phase is much higher than that of the FeCo-rich phase. In addition, a small magnetic moment is also observed in NiAl-rich phase but the moment reduces as the temperature is lowered, implying that the magnetic properties of alnico 5–7 could be improved by lowering annealing temperature to diminish the magnetism in NiAl-rich phase. Furthermore, the results from our Monte Carlo simulations are consistent with available experimental results.« less

  20. Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets

    SciTech Connect (OSTI)

    Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai -Zhuang; Ho, Kai -Ming

    2015-03-05

    The concerns about the supply and resource of rare earth (RE) metals have generated a lot of interests in searching for high performance RE-free permanent magnets. Alnico alloys are traditional non-RE permanent magnets and have received much attention recently due their good performance at high temperature. In this paper, we develop an accurate and efficient cluster expansion energy model for alnico 5–7. Monte Carlo simulations using the cluster expansion method are performed to investigate the structure of alnico 5–7 at atomistic and nano scales. The alnico 5–7 master alloy is found to decompose into FeCo-rich and NiAl-rich phases at low temperature. The boundary between these two phases is quite sharp (~2 nm) for a wide range of temperature. The compositions of the main constituents in these two phases become higher when the temperature gets lower. Both FeCo-rich and NiAl-rich phases are in B2 ordering with Fe and Al on α-site and Ni and Co on β-site. The degree of order of the NiAl-rich phase is much higher than that of the FeCo-rich phase. In addition, a small magnetic moment is also observed in NiAl-rich phase but the moment reduces as the temperature is lowered, implying that the magnetic properties of alnico 5–7 could be improved by lowering annealing temperature to diminish the magnetism in NiAl-rich phase. Furthermore, the results from our Monte Carlo simulations are consistent with available experimental results.

  1. Cluster expansion modeling and Monte Carlo simulation of alnico 57 permanent magnets

    SciTech Connect (OSTI)

    Nguyen, Manh Cuong; Zhao, Xin; Wang, Cai -Zhuang; Ho, Kai -Ming

    2015-03-05

    The concerns about the supply and resource of rare earth (RE) metals have generated a lot of interests in searching for high performance RE-free permanent magnets. Alnico alloys are traditional non-RE permanent magnets and have received much attention recently due their good performance at high temperature. In this paper, we develop an accurate and efficient cluster expansion energy model for alnico 57. Monte Carlo simulations using the cluster expansion method are performed to investigate the structure of alnico 57 at atomistic and nano scales. The alnico 57 master alloy is found to decompose into FeCo-rich and NiAl-rich phases at low temperature. The boundary between these two phases is quite sharp (~2 nm) for a wide range of temperature. The compositions of the main constituents in these two phases become higher when the temperature gets lower. Both FeCo-rich and NiAl-rich phases are in B2 ordering with Fe and Al on ?-site and Ni and Co on ?-site. The degree of order of the NiAl-rich phase is much higher than that of the FeCo-rich phase. In addition, a small magnetic moment is also observed in NiAl-rich phase but the moment reduces as the temperature is lowered, implying that the magnetic properties of alnico 57 could be improved by lowering annealing temperature to diminish the magnetism in NiAl-rich phase. Furthermore, the results from our Monte Carlo simulations are consistent with available experimental results.

  2. Code System for Monte Carlo Simulation of Electron and Photon Transport.

    SciTech Connect (OSTI)

    2015-07-01

    Version 01 PENELOPE performs Monte Carlo simulation of coupled electron-photon transport in arbitrary materials and complex quadric geometries. A mixed procedure is used for the simulation of electron and positron interactions (elastic scattering, inelastic scattering and bremsstrahlung emission), in which ‘hard’ events (i.e. those with deflection angle and/or energy loss larger than pre-selected cutoffs) are simulated in a detailed way, while ‘soft’ interactions are calculated from multiple scattering approaches. Photon interactions (Rayleigh scattering, Compton scattering, photoelectric effect and electron-positron pair production) and positron annihilation are simulated in a detailed way. PENELOPE reads the required physical information about each material (which includes tables of physical properties, interaction cross sections, relaxation data, etc.) from the input material data file. The material data file is created by means of the auxiliary program MATERIAL, which extracts atomic interaction data from the database of ASCII files. PENELOPE mailing list archives and additional information about the code can be found at http://www.nea.fr/lists/penelope.html. See Abstract for additional features.

  3. Monte Carlo Simulation of the Irradiation of Alanine Coated Film Dosimeters with Accelerated Electrons

    SciTech Connect (OSTI)

    Uribe, R. M.; Salvat, F.; Cleland, M. R.; Berejka, A.

    2009-03-10

    The Monte Carlo code PENELOPE was used to simulate the irradiation of alanine coated film dosimeters with electron beams of energies from 1 to 5 MeV being produced by a high-current industrial electron accelerator. This code includes a geometry package that defines complex quadratic geometries, such as those of the irradiation of products in an irradiation processing facility. In the present case the energy deposited on a water film at the surface of a wood parallelepiped was calculated using the program PENMAIN, which is a generic main program included in the PENELOPE distribution package. The results from the simulation were then compared with measurements performed by irradiating alanine film dosimeters with electrons using a 150 kW Dynamitron electron accelerator. The alanine films were placed on top of a set of wooden planks using the same geometrical arrangement as the one used for the simulation. The way the results from the simulation can be correlated with the actual measurements, taking into account the irradiation parameters, is described. An estimation of the percentage difference between measurements and calculations is also presented.

  4. Code System for Monte Carlo Simulation of Electron and Photon Transport.

    Energy Science and Technology Software Center (OSTI)

    2015-07-01

    Version 01 PENELOPE performs Monte Carlo simulation of coupled electron-photon transport in arbitrary materials and complex quadric geometries. A mixed procedure is used for the simulation of electron and positron interactions (elastic scattering, inelastic scattering and bremsstrahlung emission), in which ‘hard’ events (i.e. those with deflection angle and/or energy loss larger than pre-selected cutoffs) are simulated in a detailed way, while ‘soft’ interactions are calculated from multiple scattering approaches. Photon interactions (Rayleigh scattering, Compton scattering,more » photoelectric effect and electron-positron pair production) and positron annihilation are simulated in a detailed way. PENELOPE reads the required physical information about each material (which includes tables of physical properties, interaction cross sections, relaxation data, etc.) from the input material data file. The material data file is created by means of the auxiliary program MATERIAL, which extracts atomic interaction data from the database of ASCII files. PENELOPE mailing list archives and additional information about the code can be found at http://www.nea.fr/lists/penelope.html. See Abstract for additional features.« less

  5. Predicting image blur in proton radiography: comparisons between measurements and Monte Carlo simulations

    SciTech Connect (OSTI)

    von Wittenau, A; Aufderheide, M B; Henderson, G L

    2010-05-07

    Given the cost and lead-times involved in high-energy proton radiography, it is prudent to model proposed radiographic experiments to see if the images predicted would return useful information. We recently modified our raytracing transmission radiography modeling code HADES to perform simplified Monte Carlo simulations of the transport of protons in a proton radiography beamline. Beamline objects include the initial diffuser, vacuum magnetic fields, windows, angle-selecting collimators, and objects described as distorted 2D (planar or cylindrical) meshes or as distorted 3D hexahedral meshes. We present an overview of the algorithms used for the modeling and code timings for simulations through typical 2D and 3D meshes. We next calculate expected changes in image blur as scattering materials are placed upstream and downstream of a resolution test object (a 3 mm thick sheet of tantalum, into which 0.4 mm wide slits have been cut), and as the current supplied to the focusing magnets is varied. We compare and contrast the resulting simulations with the results of measurements obtained at the 800 MeV Los Alamos LANSCE Line-C proton radiography facility.

  6. MONTE CARLO SIMULATIONS OF PERIODIC PULSED REACTOR WITH MOVING GEOMETRY PARTS

    SciTech Connect (OSTI)

    Cao, Yan; Gohar, Yousry

    2015-11-01

    In a periodic pulsed reactor, the reactor state varies periodically from slightly subcritical to slightly prompt supercritical for producing periodic power pulses. Such periodic state change is accomplished by a periodic movement of specific reactor parts, such as control rods or reflector sections. The analysis of such reactor is difficult to perform with the current reactor physics computer programs. Based on past experience, the utilization of the point kinetics approximations gives considerable errors in predicting the magnitude and the shape of the power pulse if the reactor has significantly different neutron life times in different zones. To accurately simulate the dynamics of this type of reactor, a Monte Carlo procedure using the transfer function TRCL/TR of the MCNP/MCNPX computer programs is utilized to model the movable reactor parts. In this paper, two algorithms simulating the geometry part movements during a neutron history tracking have been developed. Several test cases have been developed to evaluate these procedures. The numerical test cases have shown that the developed algorithms can be utilized to simulate the reactor dynamics with movable geometry parts.

  7. MUSiC - An Automated Scan for Deviations between Data and Monte Carlo Simulation

    SciTech Connect (OSTI)

    Meyer, Arnd

    2010-02-10

    A model independent analysis approach is presented, systematically scanning the data for deviations from the standard model Monte Carlo expectation. Such an analysis can contribute to the understanding of the CMS detector and the tuning of event generators. The approach is sensitive to a variety of models of new physics, including those not yet thought of.

  8. Self-evolving atomistic kinetic Monte Carlo simulations of defects in materials

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Xu, Haixuan; Beland, Laurent K.; Stoller, Roger E.; Osetskiy, Yury N.

    2015-01-29

    The recent development of on-the-fly atomistic kinetic Monte Carlo methods has led to an increased amount attention on the methods and their corresponding capabilities and applications. In this review, the framework and current status of Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) are discussed. SEAKMC particularly focuses on defect interaction and evolution with atomistic details without assuming potential defect migration/interaction mechanisms and energies. The strength and limitation of using an active volume, the key concept introduced in SEAKMC, are discussed. Potential criteria for characterizing an active volume are discussed and the influence of active volume size on saddle point energies ismore » illustrated. A procedure starting with a small active volume followed by larger active volumes was found to possess higher efficiency. Applications of SEAKMC, ranging from point defect diffusion, to complex interstitial cluster evolution, to helium interaction with tungsten surfaces, are summarized. A comparison of SEAKMC with molecular dynamics and conventional object kinetic Monte Carlo is demonstrated. Overall, SEAKMC is found to be complimentary to conventional molecular dynamics, especially when the harmonic approximation of transition state theory is accurate. However it is capable of reaching longer time scales than molecular dynamics and it can be used to systematically increase the accuracy of other methods such as object kinetic Monte Carlo. Furthermore, the challenges and potential development directions are also outlined.« less

  9. MCMini: Monte Carlo on GPGPU

    SciTech Connect (OSTI)

    Marcus, Ryan C.

    2012-07-25

    MCMini is a proof of concept that demonstrates the possibility for Monte Carlo neutron transport using OpenCL with a focus on performance. This implementation, written in C, shows that tracing particles and calculating reactions on a 3D mesh can be done in a highly scalable fashion. These results demonstrate a potential path forward for MCNP or other Monte Carlo codes.

  10. Kinetic Monte Carlo Simulations and Molecular Conductance Measurements of the Bacterial Decaheme Cytochrome MtrF

    SciTech Connect (OSTI)

    Byun, H. S.; Pirbadian, S.; Nakano, Aiichiro; Shi, Liang; El-Naggar, Mohamed Y.

    2014-09-05

    Microorganisms overcome the considerable hurdle of respiring extracellular solid substrates by deploying large multiheme cytochrome complexes that form 20 nanometer conduits to traffic electrons through the periplasm and across the cellular outer membrane. Here we report the first kinetic Monte Carlo simulations and single-molecule scanning tunneling microscopy (STM) measurements of the Shewanella oneidensis MR-1 outer membrane decaheme cytochrome MtrF, which can perform the final electron transfer step from cells to minerals and microbial fuel cell anodes. We find that the calculated electron transport rate through MtrF is consistent with previously reported in vitro measurements of the Shewanella Mtr complex, as well as in vivo respiration rates on electrode surfaces assuming a reasonable (experimentally verified) coverage of cytochromes on the cell surface. The simulations also reveal a rich phase diagram in the overall electron occupation density of the hemes as a function of electron injection and ejection rates. Single molecule tunneling spectroscopy confirms MtrF's ability to mediate electron transport between an STM tip and an underlying Au(111) surface, but at rates higher than expected from previously calculated heme-heme electron transfer rates for solvated molecules.

  11. Accelerating Markov chain Monte Carlo simulation by differential evolution with self-adaptive randomized subspace sampling

    SciTech Connect (OSTI)

    Vrugt, Jasper A; Hyman, James M; Robinson, Bruce A; Higdon, Dave; Ter Braak, Cajo J F; Diks, Cees G H

    2008-01-01

    Markov chain Monte Carlo (MCMC) methods have found widespread use in many fields of study to estimate the average properties of complex systems, and for posterior inference in a Bayesian framework. Existing theory and experiments prove convergence of well constructed MCMC schemes to the appropriate limiting distribution under a variety of different conditions. In practice, however this convergence is often observed to be disturbingly slow. This is frequently caused by an inappropriate selection of the proposal distribution used to generate trial moves in the Markov Chain. Here we show that significant improvements to the efficiency of MCMC simulation can be made by using a self-adaptive Differential Evolution learning strategy within a population-based evolutionary framework. This scheme, entitled DiffeRential Evolution Adaptive Metropolis or DREAM, runs multiple different chains simultaneously for global exploration, and automatically tunes the scale and orientation of the proposal distribution in randomized subspaces during the search. Ergodicity of the algorithm is proved, and various examples involving nonlinearity, high-dimensionality, and multimodality show that DREAM is generally superior to other adaptive MCMC sampling approaches. The DREAM scheme significantly enhances the applicability of MCMC simulation to complex, multi-modal search problems.

  12. Monte Carlo N-Particle Transport Code System To Simulate Time-Analysis Quantities.

    Energy Science and Technology Software Center (OSTI)

    2012-04-15

    Version: 00 US DOE 10CFR810 Jurisdiction. The Monte Carlo simulation of correlation measurements that rely on the detection of fast neutrons and photons from fission requires that particle emissions and interactions following a fission event be described as close to reality as possible. The -PoliMi extension to MCNP and to MCNPX was developed to simulate correlated-particle and the subsequent interactions as close as possible to the physical behavior. Initially, MCNP-PoliMi, a modification of MCNP4C, wasmore » developed. The first version was developed in 2001-2002 and released in early 2004 to the Radiation Safety Information Computational Center (RSICC). It was developed for research purposes, to simulate correlated counts in organic scintillation detectors, sensitive to fast neutrons and gamma rays. Originally, the field of application was nuclear safeguards; however subsequent improvements have enhanced the ability to model measurements in other research fields as well. During 2010-2011 the -PoliMi modification was ported into MCNPX-2.7.0, leading to the development of MCNPX-PoliMi. Now the -PoliMi v2.0 modifications are distributed as a patch to MCNPX-2.7.0 which currently is distributed in the RSICC PACKAGE BCC-004 MCNP6_BETA2/MCNP5/MCNPX. Also included in the package is MPPost, a versatile code that provides simulated detector response. By taking advantage of the modifications in MCNPX-PoliMi, MPPost can provide an accurate simulation of the detector response for a variety of detection scenarios.« less

  13. Reactor physics simulations with coupled Monte Carlo calculation and computational fluid dynamics.

    SciTech Connect (OSTI)

    Seker, V.; Thomas, J. W.; Downar, T. J.; Purdue Univ.

    2007-01-01

    A computational code system based on coupling the Monte Carlo code MCNP5 and the Computational Fluid Dynamics (CFD) code STAR-CD was developed as an audit tool for lower order nuclear reactor calculations. This paper presents the methodology of the developed computer program 'McSTAR'. McSTAR is written in FORTRAN90 programming language and couples MCNP5 and the commercial CFD code STAR-CD. MCNP uses a continuous energy cross section library produced by the NJOY code system from the raw ENDF/B data. A major part of the work was to develop and implement methods to update the cross section library with the temperature distribution calculated by STARCD for every region. Three different methods were investigated and implemented in McSTAR. The user subroutines in STAR-CD are modified to read the power density data and assign them to the appropriate variables in the program and to write an output data file containing the temperature, density and indexing information to perform the mapping between MCNP and STAR-CD cells. Preliminary testing of the code was performed using a 3x3 PWR pin-cell problem. The preliminary results are compared with those obtained from a STAR-CD coupled calculation with the deterministic transport code DeCART. Good agreement in the k{sub eff} and the power profile was observed. Increased computational capabilities and improvements in computational methods have accelerated interest in high fidelity modeling of nuclear reactor cores during the last several years. High-fidelity has been achieved by utilizing full core neutron transport solutions for the neutronics calculation and computational fluid dynamics solutions for the thermal-hydraulics calculation. Previous researchers have reported the coupling of 3D deterministic neutron transport method to CFD and their application to practical reactor analysis problems. One of the principal motivations of the work here was to utilize Monte Carlo methods to validate the coupled deterministic neutron

  14. Monte Carlo simulation based study of a proposed multileaf collimator for a telecobalt machine

    SciTech Connect (OSTI)

    Sahani, G.; Dash Sharma, P. K.; Hussain, S. A.; Dutt Sharma, Sunil; Sharma, D. N.

    2013-02-15

    Purpose: The objective of the present work was to propose a design of a secondary multileaf collimator (MLC) for a telecobalt machine and optimize its design features through Monte Carlo simulation. Methods: The proposed MLC design consists of 72 leaves (36 leaf pairs) with additional jaws perpendicular to leaf motion having the capability of shaping a maximum square field size of 35 Multiplication-Sign 35 cm{sup 2}. The projected widths at isocenter of each of the central 34 leaf pairs and 2 peripheral leaf pairs are 10 and 5 mm, respectively. The ends of the leaves and the x-jaws were optimized to obtain acceptable values of dosimetric and leakage parameters. Monte Carlo N-Particle code was used for generating beam profiles and depth dose curves and estimating the leakage radiation through the MLC. A water phantom of dimension 50 Multiplication-Sign 50 Multiplication-Sign 40 cm{sup 3} with an array of voxels (4 Multiplication-Sign 0.3 Multiplication-Sign 0.6 cm{sup 3}= 0.72 cm{sup 3}) was used for the study of dosimetric and leakage characteristics of the MLC. Output files generated for beam profiles were exported to the PTW radiation field analyzer software through locally developed software for analysis of beam profiles in order to evaluate radiation field width, beam flatness, symmetry, and beam penumbra. Results: The optimized version of the MLC can define radiation fields of up to 35 Multiplication-Sign 35 cm{sup 2} within the prescribed tolerance values of 2 mm. The flatness and symmetry were found to be well within the acceptable tolerance value of 3%. The penumbra for a 10 Multiplication-Sign 10 cm{sup 2} field size is 10.7 mm which is less than the generally acceptable value of 12 mm for a telecobalt machine. The maximum and average radiation leakage through the MLC were found to be 0.74% and 0.41% which are well below the International Electrotechnical Commission recommended tolerance values of 2% and 0.75%, respectively. The maximum leakage through the

  15. Cascade annealing simulations of bcc iron using object kinetic Monte Carlo

    SciTech Connect (OSTI)

    Xu, Haixuan; Osetskiy, Yury N; Stoller, Roger E

    2012-01-01

    Simulations of displacement cascade annealing were carried out using object kinetic Monte Carlo based on an extensive MD database including various primary knock-on atom energies and directions. The sensitivity of the results to a broad range of material and model parameters was examined. The diffusion mechanism of interstitial clusters has been identified to have the most significant impact on the fraction of stable interstitials that escape the cascade region. The maximum level of recombination was observed for the limiting case in which all interstitial clusters exhibit 3D random walk diffusion. The OKMC model was parameterized using two alternative sets of defect migration and binding energies, one from ab initio calculations and the second from an empirical potential. The two sets of data predict essentially the same fraction of surviving defects but different times associated with the defect escape processes. This study provides a comprehensive picture of the first phase of long-term defect evolution in bcc iron and generates information that can be used as input data for mean field rate theory (MFRT) to predict the microstructure evolution of materials under irradiation. In addition, the limitations of the current OKMC model are discussed and a potential way to overcome these limitations is outlined.

  16. Directed nanoscale self-assembly of molecular wires interconnecting nodal points using Monte Carlo simulations

    SciTech Connect (OSTI)

    Boscoboinik, A. M.; Manzi, S. J.; Tysoe, W. T.; Pereyra, V. D.; Boscoboinik, J. A.

    2015-09-10

    The influence of directing agents in the self-assembly of molecular wires to produce two-dimensional electronic nanoarchitectures is studied here using a Monte Carlo approach to simulate the effect of arbitrarily locating nodal points on a surface, from which the growth of self-assembled molecular wires can be nucleated. This is compared to experimental results reported for the self-assembly of molecular wires when 1,4-phenylenediisocyanide (PDI) is adsorbed on Au(111). The latter results in the formation of (Au-PDI)n organometallic chains, which were shown to be conductive when linked between gold nanoparticles on an insulating substrate. The present study analyzes, by means of stochastic methods, the influence of variables that affect the growth and design of self-assembled conductive nanoarchitectures, such as the distance between nodes, coverage of the monomeric units that leads to the formation of the desired architectures, and the interaction between the monomeric units. As a result, this study proposes an approach and sets the stage for the production of complex 2D nanoarchitectures using a bottom-up strategy but including the use of current state-of-the-art top-down technology as an integral part of the self-assembly strategy.

  17. Directed nanoscale self-assembly of molecular wires interconnecting nodal points using Monte Carlo simulations

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Boscoboinik, A. M.; Manzi, S. J.; Tysoe, W. T.; Pereyra, V. D.; Boscoboinik, J. A.

    2015-09-10

    The influence of directing agents in the self-assembly of molecular wires to produce two-dimensional electronic nanoarchitectures is studied here using a Monte Carlo approach to simulate the effect of arbitrarily locating nodal points on a surface, from which the growth of self-assembled molecular wires can be nucleated. This is compared to experimental results reported for the self-assembly of molecular wires when 1,4-phenylenediisocyanide (PDI) is adsorbed on Au(111). The latter results in the formation of (Au-PDI)n organometallic chains, which were shown to be conductive when linked between gold nanoparticles on an insulating substrate. The present study analyzes, by means of stochasticmore » methods, the influence of variables that affect the growth and design of self-assembled conductive nanoarchitectures, such as the distance between nodes, coverage of the monomeric units that leads to the formation of the desired architectures, and the interaction between the monomeric units. As a result, this study proposes an approach and sets the stage for the production of complex 2D nanoarchitectures using a bottom-up strategy but including the use of current state-of-the-art top-down technology as an integral part of the self-assembly strategy.« less

  18. Self-consistent inclusion of classical large-angle Coulomb collisions in plasma Monte Carlo simulations

    SciTech Connect (OSTI)

    Turrell, A.E. Sherlock, M.; Rose, S.J.

    2015-10-15

    Large-angle Coulomb collisions allow for the exchange of a significant proportion of the energy of a particle in a single collision, but are not included in models of plasmas based on fluids, the Vlasov–Fokker–Planck equation, or currently available plasma Monte Carlo techniques. Their unique effects include the creation of fast ‘knock-on’ ions, which may be more likely to undergo certain reactions, and distortions to ion distribution functions relative to what is predicted by small-angle collision only theories. We present a computational method which uses Monte Carlo techniques to include the effects of large-angle Coulomb collisions in plasmas and which self-consistently evolves distribution functions according to the creation of knock-on ions of any generation. The method is used to demonstrate ion distribution function distortions in an inertial confinement fusion (ICF) relevant scenario of the slowing of fusion products.

  19. Particle-In-Cell/Monte Carlo Simulation of Ion Back Bombardment in Photoinjectors

    SciTech Connect (OSTI)

    Qiang, Ji; Corlett, John; Staples, John

    2009-03-02

    In this paper, we report on studies of ion back bombardment in high average current dc and rf photoinjectors using a particle-in-cell/Monte Carlo method. Using H{sub 2} ion as an example, we observed that the ion density and energy deposition on the photocathode in rf guns are order of magnitude lower than that in a dc gun. A higher rf frequency helps mitigate the ion back bombardment of the cathode in rf guns.

  20. Theoretically informed Monte Carlo simulation of liquid crystals by sampling of alignment-tensor fields.

    SciTech Connect (OSTI)

    Armas-Perez, Julio C.; Londono-Hurtado, Alejandro; Guzman, Orlando; Hernandez-Ortiz, Juan P.; de Pablo, Juan J.

    2015-07-27

    A theoretically informed coarse-grained Monte Carlo method is proposed for studying liquid crystals. The free energy functional of the system is described in the framework of the Landau-de Gennes formalism. The alignment field and its gradients are approximated by finite differences, and the free energy is minimized through a stochastic sampling technique. The validity of the proposed method is established by comparing the results of the proposed approach to those of traditional free energy minimization techniques. Its usefulness is illustrated in the context of three systems, namely, a nematic liquid crystal confined in a slit channel, a nematic liquid crystal droplet, and a chiral liquid crystal in the bulk. It is found that for systems that exhibit multiple metastable morphologies, the proposed Monte Carlo method is generally able to identify lower free energy states that are often missed by traditional approaches. Importantly, the Monte Carlo method identifies such states from random initial configurations, thereby obviating the need for educated initial guesses that can be difficult to formulate.

  1. Quantum Monte Carlo simulation of a two-dimensional Bose gas

    SciTech Connect (OSTI)

    Pilati, S.; Boronat, J.; Casulleras, J.; Giorgini, S.

    2005-02-01

    The equation of state of a homogeneous two-dimensional Bose gas is calculated using quantum Monte Carlo methods. The low-density universal behavior is investigated using different interatomic model potentials, both finite ranged and strictly repulsive and zero ranged, supporting a bound state. The condensate fraction and the pair distribution function are calculated as a function of the gas parameter, ranging from the dilute to the strongly correlated regime. In the case of the zero-range pseudopotential we discuss the stability of the gaslike state for large values of the two-dimensional scattering length, and we calculate the critical density where the system becomes unstable against cluster formation.

  2. Replica-exchange Wang Landau sampling: pushing the limits of Monte Carlo simulations in materials sciences

    SciTech Connect (OSTI)

    Perera, Meewanage Dilina N; Li, Ying Wai; Eisenbach, Markus; Vogel, Thomas; Landau, David P

    2015-01-01

    We describe the study of thermodynamics of materials using replica-exchange Wang Landau (REWL) sampling, a generic framework for massively parallel implementations of the Wang Landau Monte Carlo method. To evaluate the performance and scalability of the method, we investigate the magnetic phase transition in body-centered cubic (bcc) iron using the classical Heisenberg model parameterized with first principles calculations. We demonstrate that our framework leads to a significant speedup without compromising the accuracy and precision and facilitates the study of much larger systems than is possible with its serial counterpart.

  3. Evaluation of Monte Carlo Electron-Transport Algorithms in the...

    Office of Scientific and Technical Information (OSTI)

    Series Codes for Stochastic-Media Simulations. Citation Details In-Document Search Title: Evaluation of Monte Carlo Electron-Transport Algorithms in the Integrated Tiger Series ...

  4. HILO: Quasi Diffusion Accelerated Monte Carlo on Hybrid Architectures

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    fidelity simulation of a diverse range of kinetic systems. Available for thumbnail of Feynman Center (505) 665-9090 Email HILO: Quasi Diffusion Accelerated Monte Carlo on Hybrid...

  5. Monte Carlo Simulations of the Degradation of the Engineered Barriers System in the Yucca Mountain Repository Using the EBSPA Code

    SciTech Connect (OSTI)

    Qin, Z.; Shoesmith, D.W.

    2007-07-01

    Based on a probabilistic model previously proposed, a Monte Carlo simulation code (EBSPA) has been developed to predict the lifetime of the engineered barriers system within the Yucca Mountain nuclear waste repository. The degradation modes considered in the EBSPA are general passive corrosion and hydrogen-induced cracking for the drip shield; and general passive corrosion, crevice corrosion and stress corrosion cracking for the waste package. Two scenarios have been simulated using the EBSPA code: (a) a conservative scenario for the conditions thought likely to prevail in the repository, and (b) an aggressive scenario in which the impact of the degradation processes is overstated. (authors)

  6. Integrated Cost and Schedule using Monte Carlo Simulation of a CPM Model - 12419

    SciTech Connect (OSTI)

    Hulett, David T.; Nosbisch, Michael R.

    2012-07-01

    . - Good-quality risk data that are usually collected in risk interviews of the project team, management and others knowledgeable in the risk of the project. The risks from the risk register are used as the basis of the risk data in the risk driver method. The risk driver method is based in the fundamental principle that identifiable risks drive overall cost and schedule risk. - A Monte Carlo simulation software program that can simulate schedule risk, burn WM2012 rate risk and time-independent resource risk. The results include the standard histograms and cumulative distributions of possible cost and time results for the project. However, by simulating both cost and time simultaneously we can collect the cost-time pairs of results and hence show the scatter diagram ('football chart') that indicates the joint probability of finishing on time and on budget. Also, we can derive the probabilistic cash flow for comparison with the time-phased project budget. Finally the risks to schedule completion and to cost can be prioritized, say at the P-80 level of confidence, to help focus the risk mitigation efforts. If the cost and schedule estimates including contingency reserves are not acceptable to the project stakeholders the project team should conduct risk mitigation workshops and studies, deciding which risk mitigation actions to take, and re-run the Monte Carlo simulation to determine the possible improvement to the project's objectives. Finally, it is recommended that the contingency reserves of cost and of time, calculated at a level that represents an acceptable degree of certainty and uncertainty for the project stakeholders, be added as a resource-loaded activity to the project schedule for strategic planning purposes. The risk analysis described in this paper is correct only for the current plan, represented by the schedule. The project contingency reserve of time and cost that are the main results of this analysis apply if that plan is to be followed. Of course project

  7. Statistical Exploration of Electronic Structure of Molecules from Quantum Monte-Carlo Simulations

    SciTech Connect (OSTI)

    Prabhat, Mr; Zubarev, Dmitry; Lester, Jr., William A.

    2010-12-22

    In this report, we present results from analysis of Quantum Monte Carlo (QMC) simulation data with the goal of determining internal structure of a 3N-dimensional phase space of an N-electron molecule. We are interested in mining the simulation data for patterns that might be indicative of the bond rearrangement as molecules change electronic states. We examined simulation output that tracks the positions of two coupled electrons in the singlet and triplet states of an H2 molecule. The electrons trace out a trajectory, which was analyzed with a number of statistical techniques. This project was intended to address the following scientific questions: (1) Do high-dimensional phase spaces characterizing electronic structure of molecules tend to cluster in any natural way? Do we see a change in clustering patterns as we explore different electronic states of the same molecule? (2) Since it is hard to understand the high-dimensional space of trajectories, can we project these trajectories to a lower dimensional subspace to gain a better understanding of patterns? (3) Do trajectories inherently lie in a lower-dimensional manifold? Can we recover that manifold? After extensive statistical analysis, we are now in a better position to respond to these questions. (1) We definitely see clustering patterns, and differences between the H2 and H2tri datasets. These are revealed by the pamk method in a fairly reliable manner and can potentially be used to distinguish bonded and non-bonded systems and get insight into the nature of bonding. (2) Projecting to a lower dimensional subspace ({approx}4-5) using PCA or Kernel PCA reveals interesting patterns in the distribution of scalar values, which can be related to the existing descriptors of electronic structure of molecules. Also, these results can be immediately used to develop robust tools for analysis of noisy data obtained during QMC simulations (3) All dimensionality reduction and estimation techniques that we tried seem to

  8. Monte Carlo simulations of adult and pediatric computed tomography exams: Validation studies of organ doses with physical phantoms

    SciTech Connect (OSTI)

    Long, Daniel J.; Lee, Choonsik; Tien, Christopher; Fisher, Ryan; Hoerner, Matthew R.; Hintenlang, David; Bolch, Wesley E.

    2013-01-15

    Purpose: To validate the accuracy of a Monte Carlo source model of the Siemens SOMATOM Sensation 16 CT scanner using organ doses measured in physical anthropomorphic phantoms. Methods: The x-ray output of the Siemens SOMATOM Sensation 16 multidetector CT scanner was simulated within the Monte Carlo radiation transport code, MCNPX version 2.6. The resulting source model was able to perform various simulated axial and helical computed tomographic (CT) scans of varying scan parameters, including beam energy, filtration, pitch, and beam collimation. Two custom-built anthropomorphic phantoms were used to take dose measurements on the CT scanner: an adult male and a 9-month-old. The adult male is a physical replica of University of Florida reference adult male hybrid computational phantom, while the 9-month-old is a replica of University of Florida Series B 9-month-old voxel computational phantom. Each phantom underwent a series of axial and helical CT scans, during which organ doses were measured using fiber-optic coupled plastic scintillator dosimeters developed at University of Florida. The physical setup was reproduced and simulated in MCNPX using the CT source model and the computational phantoms upon which the anthropomorphic phantoms were constructed. Average organ doses were then calculated based upon these MCNPX results. Results: For all CT scans, good agreement was seen between measured and simulated organ doses. For the adult male, the percent differences were within 16% for axial scans, and within 18% for helical scans. For the 9-month-old, the percent differences were all within 15% for both the axial and helical scans. These results are comparable to previously published validation studies using GE scanners and commercially available anthropomorphic phantoms. Conclusions: Overall results of this study show that the Monte Carlo source model can be used to accurately and reliably calculate organ doses for patients undergoing a variety of axial or helical CT

  9. Evaluation of the interindividual human variation in bioactivation of methyleugenol using physiologically based kinetic modeling and Monte Carlo simulations

    SciTech Connect (OSTI)

    Al-Subeihi, Ala' A.A.; Alhusainy, Wasma; Kiwamoto, Reiko; Spenkelink, Bert; Bladeren, Peter J. van; Rietjens, Ivonne M.C.M.; Punt, Ans

    2015-03-01

    The present study aims at predicting the level of formation of the ultimate carcinogenic metabolite of methyleugenol, 1′-sulfooxymethyleugenol, in the human population by taking variability in key bioactivation and detoxification reactions into account using Monte Carlo simulations. Depending on the metabolic route, variation was simulated based on kinetic constants obtained from incubations with a range of individual human liver fractions or by combining kinetic constants obtained for specific isoenzymes with literature reported human variation in the activity of these enzymes. The results of the study indicate that formation of 1′-sulfooxymethyleugenol is predominantly affected by variation in i) P450 1A2-catalyzed bioactivation of methyleugenol to 1′-hydroxymethyleugenol, ii) P450 2B6-catalyzed epoxidation of methyleugenol, iii) the apparent kinetic constants for oxidation of 1′-hydroxymethyleugenol, and iv) the apparent kinetic constants for sulfation of 1′-hydroxymethyleugenol. Based on the Monte Carlo simulations a so-called chemical-specific adjustment factor (CSAF) for intraspecies variation could be derived by dividing different percentiles by the 50th percentile of the predicted population distribution for 1′-sulfooxymethyleugenol formation. The obtained CSAF value at the 90th percentile was 3.2, indicating that the default uncertainty factor of 3.16 for human variability in kinetics may adequately cover the variation within 90% of the population. Covering 99% of the population requires a larger uncertainty factor of 6.4. In conclusion, the results showed that adequate predictions on interindividual human variation can be made with Monte Carlo-based PBK modeling. For methyleugenol this variation was observed to be in line with the default variation generally assumed in risk assessment. - Highlights: • Interindividual human differences in methyleugenol bioactivation were simulated. • This was done using in vitro incubations, PBK modeling

  10. Goal-oriented sensitivity analysis for lattice kinetic Monte Carlo simulations

    SciTech Connect (OSTI)

    Arampatzis, Georgios; Department of Mathematics and Statistics, University of Massachusetts, Amherst, Massachusetts 01003 ; Katsoulakis, Markos A.

    2014-03-28

    In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo (KMC). Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-coupled- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g., coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as goal-oriented sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore, the resulting KMC sensitivity algorithm has an easy implementation that is based on the BortzKalosLebowitz algorithm's philosophy, where events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption, and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach. We also provide a complete implementation of the proposed sensitivity analysis algorithms, including various spatial KMC examples, in a supplementary MATLAB

  11. Relative efficiency calculations of biological and physical systems exposed to charged particle beams through Monte Carlo simulation

    SciTech Connect (OSTI)

    Avila, Olga; Brandan, Maria-Ester

    1998-08-28

    A theoretical investigation of thermoluminescence response of Lithium Fluoride after heavy ion irradiation has been performed through Monte Carlo simulation of the energy deposition process. Efficiencies for the total TL signal of LiF irradiated with 0.7, 1.5 and 3 MeV protons and 3, 5.3 and 7.5 MeV helium ions have been calculated using the radial dose distribution profiles obtained from the MC procedure and applying Track Structure Theory and Modified Track Structure Theory. Results were compared with recent experimental data. The models correctly describe the observed decrease in efficiency as a function of the ion LET.

  12. Study the sensitivity of dose calculation in prism treatment planning system using Monte Carlo simulation of 6 MeV electron beam

    SciTech Connect (OSTI)

    Hardiansyah, D.; Haryanto, F.; Male, S.

    2014-09-30

    Prism is a non-commercial Radiotherapy Treatment Planning System (RTPS) develop by Ira J. Kalet from Washington University. Inhomogeneity factor is included in Prism TPS dose calculation. The aim of this study is to investigate the sensitivity of dose calculation on Prism using Monte Carlo simulation. Phase space source from head linear accelerator (LINAC) for Monte Carlo simulation is implemented. To achieve this aim, Prism dose calculation is compared with EGSnrc Monte Carlo simulation. Percentage depth dose (PDD) and R50 from both calculations are observed. BEAMnrc is simulated electron transport in LINAC head and produced phase space file. This file is used as DOSXYZnrc input to simulated electron transport in phantom. This study is started with commissioning process in water phantom. Commissioning process is adjusted Monte Carlo simulation with Prism RTPS. Commissioning result is used for study of inhomogeneity phantom. Physical parameters of inhomogeneity phantom that varied in this study are: density, location and thickness of tissue. Commissioning result is shown that optimum energy of Monte Carlo simulation for 6 MeV electron beam is 6.8 MeV. This commissioning is used R50 and PDD with Practical length (R{sub p}) as references. From inhomogeneity study, the average deviation for all case on interest region is below 5 %. Based on ICRU recommendations, Prism has good ability to calculate the radiation dose in inhomogeneity tissue.

  13. A Monte Carlo simulation framework for electron beam dose calculations using Varian phase space files for TrueBeam Linacs

    SciTech Connect (OSTI)

    Rodrigues, Anna; Yin, Fang-Fang; Wu, Qiuwen; Sawkey, Daren

    2015-05-15

    Purpose: To develop a framework for accurate electron Monte Carlo dose calculation. In this study, comprehensive validations of vendor provided electron beam phase space files for Varian TrueBeam Linacs against measurement data are presented. Methods: In this framework, the Monte Carlo generated phase space files were provided by the vendor and used as input to the downstream plan-specific simulations including jaws, electron applicators, and water phantom computed in the EGSnrc environment. The phase space files were generated based on open field commissioning data. A subset of electron energies of 6, 9, 12, 16, and 20 MeV and open and collimated field sizes 3 × 3, 4 × 4, 5 × 5, 6 × 6, 10 × 10, 15 × 15, 20 × 20, and 25 × 25 cm{sup 2} were evaluated. Measurements acquired with a CC13 cylindrical ionization chamber and electron diode detector and simulations from this framework were compared for a water phantom geometry. The evaluation metrics include percent depth dose, orthogonal and diagonal profiles at depths R{sub 100}, R{sub 50}, R{sub p}, and R{sub p+} for standard and extended source-to-surface distances (SSD), as well as cone and cut-out output factors. Results: Agreement for the percent depth dose and orthogonal profiles between measurement and Monte Carlo was generally within 2% or 1 mm. The largest discrepancies were observed within depths of 5 mm from phantom surface. Differences in field size, penumbra, and flatness for the orthogonal profiles at depths R{sub 100}, R{sub 50}, and R{sub p} were within 1 mm, 1 mm, and 2%, respectively. Orthogonal profiles at SSDs of 100 and 120 cm showed the same level of agreement. Cone and cut-out output factors agreed well with maximum differences within 2.5% for 6 MeV and 1% for all other energies. Cone output factors at extended SSDs of 105, 110, 115, and 120 cm exhibited similar levels of agreement. Conclusions: We have presented a Monte Carlo simulation framework for electron beam dose calculations for

  14. Exact Monte Carlo for molecules

    SciTech Connect (OSTI)

    Lester, W.A. Jr.; Reynolds, P.J.

    1985-03-01

    A brief summary of the fixed-node quantum Monte Carlo method is presented. Results obtained for binding energies, the classical barrier height for H + H2, and the singlet-triplet splitting in methylene are presented and discussed. 17 refs.

  15. A review of the use and potential of the GATE Monte Carlo simulation code for radiation therapy and dosimetry applications

    SciTech Connect (OSTI)

    Sarrut, David; Universit Lyon 1; Centre Lon Brard ; Bardis, Manuel; Marcatili, Sara; Mauxion, Thibault; Boussion, Nicolas; Freud, Nicolas; Ltang, Jean-Michel; Jan, Sbastien; Maigne, Lydia; Perrot, Yann; Pietrzyk, Uwe; Robert, Charlotte; and others

    2014-06-15

    In this paper, the authors' review the applicability of the open-source GATE Monte Carlo simulation platform based on the GEANT4 toolkit for radiation therapy and dosimetry applications. The many applications of GATE for state-of-the-art radiotherapy simulations are described including external beam radiotherapy, brachytherapy, intraoperative radiotherapy, hadrontherapy, molecular radiotherapy, and in vivo dose monitoring. Investigations that have been performed using GEANT4 only are also mentioned to illustrate the potential of GATE. The very practical feature of GATE making it easy to model both a treatment and an imaging acquisition within the same frameworkis emphasized. The computational times associated with several applications are provided to illustrate the practical feasibility of the simulations using current computing facilities.

  16. Simulation of energy absorption spectrum in NaI crystal detector for multiple gamma energy using Monte Carlo method

    SciTech Connect (OSTI)

    Wirawan, Rahadi; Waris, Abdul; Djamal, Mitra; Handayani, Gunawan

    2015-04-16

    The spectrum of gamma energy absorption in the NaI crystal (scintillation detector) is the interaction result of gamma photon with NaI crystal, and it’s associated with the photon gamma energy incoming to the detector. Through a simulation approach, we can perform an early observation of gamma energy absorption spectrum in a scintillator crystal detector (NaI) before the experiment conducted. In this paper, we present a simulation model result of gamma energy absorption spectrum for energy 100-700 keV (i.e. 297 keV, 400 keV and 662 keV). This simulation developed based on the concept of photon beam point source distribution and photon cross section interaction with the Monte Carlo method. Our computational code has been successfully predicting the multiple energy peaks absorption spectrum, which derived from multiple photon energy sources.

  17. Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation

    SciTech Connect (OSTI)

    Moucka, Filip; Bratko, Dusan Luzar, Alenka

    2015-03-28

    Using a newly developed grand canonical Monte Carlo approach based on fractional exchanges of dissolved ions and water molecules, we studied equilibrium partitioning of both components between laterally extended apolar confinements and surrounding electrolyte solution. Accurate calculations of the Hamiltonian and tensorial pressure components at anisotropic conditions in the pore required the development of a novel algorithm for a self-consistent correction of nonelectrostatic cut-off effects. At pore widths above the kinetic threshold to capillary evaporation, the molality of the salt inside the confinement grows in parallel with that of the bulk phase, but presents a nonuniform width-dependence, being depleted at some and elevated at other separations. The presence of the salt enhances the layered structure in the slit and lengthens the range of inter-wall pressure exerted by the metastable liquid. Solvation pressure becomes increasingly repulsive with growing salt molality in the surrounding bath. Depending on the sign of the excess molality in the pore, the wetting free energy of pore walls is either increased or decreased by the presence of the salt. Because of simultaneous rise in the solution surface tension, which increases the free-energy cost of vapor nucleation, the rise in the apparent hydrophobicity of the walls has not been shown to enhance the volatility of the metastable liquid in the pores.

  18. Extraction of diffuse correlation spectroscopy flow index by integration of Nth-order linear model with Monte Carlo simulation

    SciTech Connect (OSTI)

    Shang, Yu; Lin, Yu; Yu, Guoqiang; Li, Ting; Chen, Lei; Toborek, Michal

    2014-05-12

    Conventional semi-infinite solution for extracting blood flow index (BFI) from diffuse correlation spectroscopy (DCS) measurements may cause errors in estimation of BFI (αD{sub B}) in tissues with small volume and large curvature. We proposed an algorithm integrating Nth-order linear model of autocorrelation function with the Monte Carlo simulation of photon migrations in tissue for the extraction of αD{sub B}. The volume and geometry of the measured tissue were incorporated in the Monte Carlo simulation, which overcome the semi-infinite restrictions. The algorithm was tested using computer simulations on four tissue models with varied volumes/geometries and applied on an in vivo stroke model of mouse. Computer simulations shows that the high-order (N ≥ 5) linear algorithm was more accurate in extracting αD{sub B} (errors < ±2%) from the noise-free DCS data than the semi-infinite solution (errors: −5.3% to −18.0%) for different tissue models. Although adding random noises to DCS data resulted in αD{sub B} variations, the mean values of errors in extracting αD{sub B} were similar to those reconstructed from the noise-free DCS data. In addition, the errors in extracting the relative changes of αD{sub B} using both linear algorithm and semi-infinite solution were fairly small (errors < ±2.0%) and did not rely on the tissue volume/geometry. The experimental results from the in vivo stroke mice agreed with those in simulations, demonstrating the robustness of the linear algorithm. DCS with the high-order linear algorithm shows the potential for the inter-subject comparison and longitudinal monitoring of absolute BFI in a variety of tissues/organs with different volumes/geometries.

  19. Quantifying the number of color centers in single fluorescent nanodiamonds by photon correlation spectroscopy and Monte Carlo simulation

    SciTech Connect (OSTI)

    Hui, Y.Y.; Chang, Y.-R.; Lee, H.-Y.; Chang, H.-C.; Lim, T.-S.; Fann Wunshain

    2009-01-05

    The number of negatively charged nitrogen-vacancy centers (N-V){sup -} in fluorescent nanodiamond (FND) has been determined by photon correlation spectroscopy and Monte Carlo simulations at the single particle level. By taking account of the random dipole orientation of the multiple (N-V){sup -} fluorophores and simulating the probability distribution of their effective numbers (N{sub e}), we found that the actual number (N{sub a}) of the fluorophores is in linear correlation with N{sub e}, with correction factors of 1.8 and 1.2 in measurements using linearly and circularly polarized lights, respectively. We determined N{sub a}=8{+-}1 for 28 nm FND particles prepared by 3 MeV proton irradiation.

  20. Characterization of scatter in digital mammography from use of Monte Carlo simulations and comparison to physical measurements

    SciTech Connect (OSTI)

    Leon, Stephanie M. Wagner, Louis K.; Brateman, Libby F.

    2014-11-01

    Purpose: Monte Carlo simulations were performed with the goal of verifying previously published physical measurements characterizing scatter as a function of apparent thickness. A secondary goal was to provide a way of determining what effect tissue glandularity might have on the scatter characteristics of breast tissue. The overall reason for characterizing mammography scatter in this research is the application of these data to an image processing-based scatter-correction program. Methods: MCNPX was used to simulate scatter from an infinitesimal pencil beam using typical mammography geometries and techniques. The spreading of the pencil beam was characterized by two parameters: mean radial extent (MRE) and scatter fraction (SF). The SF and MRE were found as functions of target, filter, tube potential, phantom thickness, and the presence or absence of a grid. The SF was determined by separating scatter and primary by the angle of incidence on the detector, then finding the ratio of the measured scatter to the total number of detected events. The accuracy of the MRE was determined by placing ring-shaped tallies around the impulse and fitting those data to the point-spread function (PSF) equation using the value for MRE derived from the physical measurements. The goodness-of-fit was determined for each data set as a means of assessing the accuracy of the physical MRE data. The effect of breast glandularity on the SF, MRE, and apparent tissue thickness was also considered for a limited number of techniques. Results: The agreement between the physical measurements and the results of the Monte Carlo simulations was assessed. With a grid, the SFs ranged from 0.065 to 0.089, with absolute differences between the measured and simulated SFs averaging 0.02. Without a grid, the range was 0.280.51, with absolute differences averaging ?0.01. The goodness-of-fit values comparing the Monte Carlo data to the PSF from the physical measurements ranged from 0.96 to 1.00 with a grid

  1. Tracking in full Monte Carlo detector simulations of 500 GeV e{sup +}e{sup {minus}} collisions

    SciTech Connect (OSTI)

    Ronan, M.T.

    2000-03-01

    In full Monte Carlo simulation models of future Linear Collider detectors, charged tracks are reconstructed from 3D space points in central tracking detectors. The track reconstruction software is being developed for detailed physics studies that take realistic detector resolution and background modeling into account. At this stage of the analysis, reference tracking efficiency and resolutions for ideal detector conditions are presented. High performance detectors are being designed to carry out precision studies of e{sup +}e{sup {minus}} annihilation events in the energy range of 500 GeV to 1.5 TeV. Physics processes under study include Higgs mass and branching ratio measurements, measurement of possible manifestations of Supersymmetry (SUSY), precision Electro-Weak (EW) studies and searches for new phenomena beyond their current expectations. The relatively-low background machine environment at future Linear Colliders will allow precise measurements if proper consideration is given to the effects of the backgrounds on these studies. In current North American design studies, full Monte Carlo detector simulation and analysis is being used to allow detector optimization taking into account realistic models of machine backgrounds. In this paper the design of tracking software that is being developed for full detector reconstruction is discussed. In this study, charged tracks are found from simulated space point hits allowing for the straight-forward addition of background hits and for the accounting of missing information. The status of the software development effort is quantified by some reference performance measures, which will be modified by future work to include background effects.

  2. Quantum Monte Carlo by message passing

    SciTech Connect (OSTI)

    Bonca, J.; Gubernatis, J.E.

    1993-01-01

    We summarize results of quantum Monte Carlo simulations of the degenerate single-impurity Anderson model using the impurity algorithm of Hirsch and Fye. Using methods of Bayesian statistical inference, coupled with the principle of maximum entropy, we extracted the single-particle spectral density from the imaginary-time Green's function. The variations of resulting spectral densities with model parameters agree qualitatively with the spectral densities predicted by NCA calculations. All the simulations were performed on a cluster of 16 IBM R6000/560 workstations under the control of the message-passing software PVM. We described the trivial parallelization of our quantum Monte Carlo code both for the cluster and the CM-5 computer. Other issues for effective parallelization of the impurity algorithm are also discussed.

  3. Quantum Monte Carlo by message passing

    SciTech Connect (OSTI)

    Bonca, J.; Gubernatis, J.E.

    1993-05-01

    We summarize results of quantum Monte Carlo simulations of the degenerate single-impurity Anderson model using the impurity algorithm of Hirsch and Fye. Using methods of Bayesian statistical inference, coupled with the principle of maximum entropy, we extracted the single-particle spectral density from the imaginary-time Green`s function. The variations of resulting spectral densities with model parameters agree qualitatively with the spectral densities predicted by NCA calculations. All the simulations were performed on a cluster of 16 IBM R6000/560 workstations under the control of the message-passing software PVM. We described the trivial parallelization of our quantum Monte Carlo code both for the cluster and the CM-5 computer. Other issues for effective parallelization of the impurity algorithm are also discussed.

  4. New approach for absolute fluence distribution calculations in Monte Carlo simulations of light propagation in turbid media

    SciTech Connect (OSTI)

    Böcklin, Christoph Baumann, Dirk; Fröhlich, Jürg

    2014-02-14

    A novel way to attain three dimensional fluence rate maps from Monte-Carlo simulations of photon propagation is presented in this work. The propagation of light in a turbid medium is described by the radiative transfer equation and formulated in terms of radiance. For many applications, particularly in biomedical optics, the fluence rate is a more useful quantity and directly derived from the radiance by integrating over all directions. Contrary to the usual way which calculates the fluence rate from absorbed photon power, the fluence rate in this work is directly calculated from the photon packet trajectory. The voxel based algorithm works in arbitrary geometries and material distributions. It is shown that the new algorithm is more efficient and also works in materials with a low or even zero absorption coefficient. The capabilities of the new algorithm are demonstrated on a curved layered structure, where a non-scattering, non-absorbing layer is sandwiched between two highly scattering layers.

  5. Monte Carlo simulation methods in moment-based scale-bridging algorithms for thermal radiative-transfer problems

    SciTech Connect (OSTI)

    Densmore, J.D.; Park, H.; Wollaber, A.B.; Rauenzahn, R.M.; Knoll, D.A.

    2015-03-01

    We present a moment-based acceleration algorithm applied to Monte Carlo simulation of thermal radiative-transfer problems. Our acceleration algorithm employs a continuum system of moments to accelerate convergence of stiff absorption–emission physics. The combination of energy-conserving tallies and the use of an asymptotic approximation in optically thick regions remedy the difficulties of local energy conservation and mitigation of statistical noise in such regions. We demonstrate the efficiency and accuracy of the developed method. We also compare directly to the standard linearization-based method of Fleck and Cummings [1]. A factor of 40 reduction in total computational time is achieved with the new algorithm for an equivalent (or more accurate) solution as compared with the Fleck–Cummings algorithm.

  6. A High-Resolution Spatially Explicit Monte-Carlo Simulation Approach to Commercial and Residential Electricity and Water Demand Modeling

    SciTech Connect (OSTI)

    Morton, April M; McManamay, Ryan A; Nagle, Nicholas N; Piburn, Jesse O; Stewart, Robert N; Surendran Nair, Sujithkumar

    2016-01-01

    Abstract As urban areas continue to grow and evolve in a world of increasing environmental awareness, the need for high resolution spatially explicit estimates for energy and water demand has become increasingly important. Though current modeling efforts mark significant progress in the effort to better understand the spatial distribution of energy and water consumption, many are provided at a course spatial resolution or rely on techniques which depend on detailed region-specific data sources that are not publicly available for many parts of the U.S. Furthermore, many existing methods do not account for errors in input data sources and may therefore not accurately reflect inherent uncertainties in model outputs. We propose an alternative and more flexible Monte-Carlo simulation approach to high-resolution residential and commercial electricity and water consumption modeling that relies primarily on publicly available data sources. The method s flexible data requirement and statistical framework ensure that the model is both applicable to a wide range of regions and reflective of uncertainties in model results. Key words: Energy Modeling, Water Modeling, Monte-Carlo Simulation, Uncertainty Quantification Acknowledgment This manuscript has been authored by employees of UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the U.S. Department of Energy. Accordingly, the United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.

  7. Optimized nested Markov chain Monte Carlo sampling: theory (Conference...

    Office of Scientific and Technical Information (OSTI)

    Optimized nested Markov chain Monte Carlo sampling: theory Citation Details In-Document Search Title: Optimized nested Markov chain Monte Carlo sampling: theory Metropolis Monte ...

  8. Three-dimensional Monte-Carlo simulation of gamma-ray scattering and production in the atmosphere

    SciTech Connect (OSTI)

    Morris, D.J. )

    1989-05-15

    Monte Carlo codes have been developed to simulate gamma-ray scattering and production in the atmosphere. The scattering code simulates interactions of low-energy gamma rays (20 to several hundred keV) from an astronomical point source in the atmosphere; a modified code also simulates scattering in a spacecraft. Four incident spectra, typical of gamma-ray bursts, solar flares, and the Crab pulsar, and 511 keV line radiation have been studied. These simulations are consistent with observations of solar flare radiation scattered from the atmosphere. The production code simulates the interactions of cosmic rays which produce high-energy (above 10 MeV) photons and electrons. It has been used to calculate gamma-ray and electron albedo intensities at Palestine, Texas and at the equator; the results agree with observations in most respects. With minor modifications this code can be used to calculate intensities of other high-energy particles. Both codes are fully three-dimensional, incorporating a curved atmosphere; the production code also incorporates the variation with both zenith and azimuth of the incident cosmic-ray intensity due to geomagnetic effects. These effects are clearly reflected in the calculated albedo by intensity contrasts between the horizon and nadir, and between the east and west horizons.

  9. Energy Monte Carlo (EMCEE) | Open Energy Information

    Open Energy Info (EERE)

    with a specific set of distributions. Both programs run as spreadsheet workbooks in Microsoft Excel. EMCEE and Emc2 require Crystal Ball, a commercially available Monte Carlo...

  10. SU-E-T-586: Field Size Dependence of Output Factor for Uniform Scanning Proton Beams: A Comparison of TPS Calculation, Measurement and Monte Carlo Simulation

    SciTech Connect (OSTI)

    Zheng, Y; Singh, H; Islam, M

    2014-06-01

    Purpose: Output dependence on field size for uniform scanning beams, and the accuracy of treatment planning system (TPS) calculation are not well studied. The purpose of this work is to investigate the dependence of output on field size for uniform scanning beams and compare it among TPS calculation, measurements and Monte Carlo simulations. Methods: Field size dependence was studied using various field sizes between 2.5 cm diameter to 10 cm diameter. The field size factor was studied for a number of proton range and modulation combinations based on output at the center of spread out Bragg peak normalized to a 10 cm diameter field. Three methods were used and compared in this study: 1) TPS calculation, 2) ionization chamber measurement, and 3) Monte Carlos simulation. The XiO TPS (Electa, St. Louis) was used to calculate the output factor using a pencil beam algorithm; a pinpoint ionization chamber was used for measurements; and the Fluka code was used for Monte Carlo simulations. Results: The field size factor varied with proton beam parameters, such as range, modulation, and calibration depth, and could decrease over 10% from a 10 cm to 3 cm diameter field for a large range proton beam. The XiO TPS predicted the field size factor relatively well at large field size, but could differ from measurements by 5% or more for small field and large range beams. Monte Carlo simulations predicted the field size factor within 1.5% of measurements. Conclusion: Output factor can vary largely with field size, and needs to be accounted for accurate proton beam delivery. This is especially important for small field beams such as in stereotactic proton therapy, where the field size dependence is large and TPS calculation is inaccurate. Measurements or Monte Carlo simulations are recommended for output determination for such cases.

  11. Using Monte Carlo ray tracing simulations to model the quantum harmonic oscillator modes observed in uranium nitride

    SciTech Connect (OSTI)

    Lin, J. Y. Y. [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Aczel, Adam A [ORNL] [ORNL; Abernathy, Douglas L [ORNL] [ORNL; Nagler, Stephen E [ORNL] [ORNL; Buyers, W. J. L. [National Research Council of Canada] [National Research Council of Canada; Granroth, Garrett E [ORNL] [ORNL

    2014-01-01

    Recently an extended series of equally spaced vibrational modes was observed in uranium nitride (UN) by performing neutron spectroscopy measurements using the ARCS and SEQUOIA time-of- flight chopper spectrometers [A.A. Aczel et al, Nature Communications 3, 1124 (2012)]. These modes are well described by 3D isotropic quantum harmonic oscillator (QHO) behavior of the nitrogen atoms, but there are additional contributions to the scattering that complicate the measured response. In an effort to better characterize the observed neutron scattering spectrum of UN, we have performed Monte Carlo ray tracing simulations of the ARCS and SEQUOIA experiments with various sample kernels, accounting for the nitrogen QHO scattering, contributions that arise from the acoustic portion of the partial phonon density of states (PDOS), and multiple scattering. These simulations demonstrate that the U and N motions can be treated independently, and show that multiple scattering contributes an approximate Q-independent background to the spectrum at the oscillator mode positions. Temperature dependent studies of the lowest few oscillator modes have also been made with SEQUOIA, and our simulations indicate that the T-dependence of the scattering from these modes is strongly influenced by the uranium lattice.

  12. SU-E-J-145: Validation of An Analytical Model for in Vivo Range Verification Using GATE Monte Carlo Simulation in Proton Therapy

    SciTech Connect (OSTI)

    Lee, C; Lin, H; Chao, T; Hsiao, I; Chuang, K

    2015-06-15

    Purpose: Predicted PET images on the basis of analytical filtering approach for proton range verification has been successful developed and validated using FLUKA Monte Carlo (MC) codes and phantom measurements. The purpose of the study is to validate the effectiveness of analytical filtering model for proton range verification on GATE/GEANT4 Monte Carlo simulation codes. Methods: In this study, we performed two experiments for validation of predicted β+-isotope by the analytical model with GATE/GEANT4 simulations. The first experiments to evaluate the accuracy of predicting β+-yields as a function of irradiated proton energies. In second experiment, we simulate homogeneous phantoms of different materials irradiated by a mono-energetic pencil-like proton beam. The results of filtered β+-yields distributions by the analytical model is compared with those of MC simulated β+-yields in proximal and distal fall-off ranges. Results: The results investigate the distribution between filtered β+-yields and MC simulated β+-yields distribution in different conditions. First, we found that the analytical filtering can be applied over the whole range of the therapeutic energies. Second, the range difference between filtered β+-yields and MC simulated β+-yields at the distal fall-off region are within 1.5mm for all materials used. The findings validated the usefulness of analytical filtering model on range verification of proton therapy on GATE Monte Carlo simulations. In addition, there is a larger discrepancy between filtered prediction and MC simulated β+-yields using GATE code, especially in proximal region. This discrepancy might Result from the absence of wellestablished theoretical models for predicting the nuclear interactions. Conclusion: Despite the fact that large discrepancies of the distributions between MC-simulated and predicted β+-yields were observed, the study prove the effectiveness of analytical filtering model for proton range verification using

  13. SU-E-T-314: The Application of Cloud Computing in Pencil Beam Scanning Proton Therapy Monte Carlo Simulation

    SciTech Connect (OSTI)

    Wang, Z; Gao, M

    2014-06-01

    Purpose: Monte Carlo simulation plays an important role for proton Pencil Beam Scanning (PBS) technique. However, MC simulation demands high computing power and is limited to few large proton centers that can afford a computer cluster. We study the feasibility of utilizing cloud computing in the MC simulation of PBS beams. Methods: A GATE/GEANT4 based MC simulation software was installed on a commercial cloud computing virtual machine (Linux 64-bits, Amazon EC2). Single spot Integral Depth Dose (IDD) curves and in-air transverse profiles were used to tune the source parameters to simulate an IBA machine. With the use of StarCluster software developed at MIT, a Linux cluster with 2100 nodes can be conveniently launched in the cloud. A proton PBS plan was then exported to the cloud where the MC simulation was run. Results: The simulated PBS plan has a field size of 1010cm{sup 2}, 20cm range, 10cm modulation, and contains over 10,000 beam spots. EC2 instance type m1.medium was selected considering the CPU/memory requirement and 40 instances were used to form a Linux cluster. To minimize cost, master node was created with on-demand instance and worker nodes were created with spot-instance. The hourly cost for the 40-node cluster was $0.63 and the projected cost for a 100-node cluster was $1.41. Ten million events were simulated to plot PDD and profile, with each job containing 500k events. The simulation completed within 1 hour and an overall statistical uncertainty of < 2% was achieved. Good agreement between MC simulation and measurement was observed. Conclusion: Cloud computing is a cost-effective and easy to maintain platform to run proton PBS MC simulation. When proton MC packages such as GATE and TOPAS are combined with cloud computing, it will greatly facilitate the pursuing of PBS MC studies, especially for newly established proton centers or individual researchers.

  14. Monte%20Carlo.jpg | OSTI, US Dept of Energy Office of Scientific and

    Office of Scientific and Technical Information (OSTI)

    Technical Information Monte%20Carlo

  15. Four decades of implicit Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wollaber, Allan B.

    2016-04-25

    In 1971, Fleck and Cummings derived a system of equations to enable robust Monte Carlo simulations of time-dependent, thermal radiative transfer problems. Denoted the “Implicit Monte Carlo” (IMC) equations, their solution remains the de facto standard of high-fidelity radiative transfer simulations. Over the course of 44 years, their numerical properties have become better understood, and accuracy enhancements, novel acceleration methods, and variance reduction techniques have been suggested. In this review, we rederive the IMC equations—explicitly highlighting assumptions as they are made—and outfit the equations with a Monte Carlo interpretation. We put the IMC equations in context with other approximate formsmore » of the radiative transfer equations and present a new demonstration of their equivalence to another well-used linearization solved with deterministic transport methods for frequency-independent problems. We discuss physical and numerical limitations of the IMC equations for asymptotically small time steps, stability characteristics and the potential of maximum principle violations for large time steps, and solution behaviors in an asymptotically thick diffusive limit. We provide a new stability analysis for opacities with general monomial dependence on temperature. Here, we consider spatial accuracy limitations of the IMC equations and discussion acceleration and variance reduction techniques.« less

  16. Web-based, GPU-accelerated, Monte Carlo simulation and visualization of indirect radiation imaging detector performance

    SciTech Connect (OSTI)

    Dong, Han; Sharma, Diksha; Badano, Aldo

    2014-12-15

    Purpose: Monte Carlo simulations play a vital role in the understanding of the fundamental limitations, design, and optimization of existing and emerging medical imaging systems. Efforts in this area have resulted in the development of a wide variety of open-source software packages. One such package, hybridMANTIS, uses a novel hybrid concept to model indirect scintillator detectors by balancing the computational load using dual CPU and graphics processing unit (GPU) processors, obtaining computational efficiency with reasonable accuracy. In this work, the authors describe two open-source visualization interfaces, webMANTIS and visualMANTIS to facilitate the setup of computational experiments via hybridMANTIS. Methods: The visualization tools visualMANTIS and webMANTIS enable the user to control simulation properties through a user interface. In the case of webMANTIS, control via a web browser allows access through mobile devices such as smartphones or tablets. webMANTIS acts as a server back-end and communicates with an NVIDIA GPU computing cluster that can support multiuser environments where users can execute different experiments in parallel. Results: The output consists of point response and pulse-height spectrum, and optical transport statistics generated by hybridMANTIS. The users can download the output images and statistics through a zip file for future reference. In addition, webMANTIS provides a visualization window that displays a few selected optical photon path as they get transported through the detector columns and allows the user to trace the history of the optical photons. Conclusions: The visualization tools visualMANTIS and webMANTIS provide features such as on the fly generation of pulse-height spectra and response functions for microcolumnar x-ray imagers while allowing users to save simulation parameters and results from prior experiments. The graphical interfaces simplify the simulation setup and allow the user to go directly from specifying

  17. Monte-Carlo simulation of nano-collected current from a silicon sample containing a linear arrangement of uncapped nanocrystals

    SciTech Connect (OSTI)

    Ledra, Mohammed; El Hdiy, Abdelillah

    2015-09-21

    A Monte-Carlo simulation algorithm is used to study electron beam induced current in an intrinsic silicon sample, which contains at its surface a linear arrangement of uncapped nanocrystals positioned in the irradiation trajectory around the hemispherical collecting nano-contact. The induced current is generated by the use of electron beam energy of 5 keV in a perpendicular configuration. Each nanocrystal is considered as a recombination center, and the surface recombination velocity at the free surface is taken to be zero. It is shown that the induced current is affected by the distance separating each nanocrystal from the nano-contact. An increase of this separation distance translates to a decrease of the nanocrystals density and an increase of the minority carrier diffusion length. The results reveal a threshold separation distance from which nanocrystals have no more effect on the collection efficiency, and the diffusion length reaches the value obtained in the absence of nanocrystals. A cross-section characterizing the nano-contact ability to trap carriers was determined.

  18. Three-dimensional electromagnetic Monte Carlo particle-in-cell simulations of critical ionization velocity experiments in space

    SciTech Connect (OSTI)

    Wang, J.; Biasca, R.; Liewer, P.C.

    1996-01-01

    Although the existence of the critical ionization velocity (CIV) is known from laboratory experiments, no agreement has been reached as to whether CIV exists in the natural space environment. In this paper the authors move towards more realistic models of CIV and present the first fully three-dimensional, electromagnetic particle-in-cell Monte-Carlo collision (PIC-MCC) simulations of typical space-based CIV experiments. In their model, the released neutral gas is taken to be a spherical cloud traveling across a magnetized ambient plasma. Simulations are performed for neutral clouds with various sizes and densities. The effects of the cloud parameters on ionization yield, wave energy growth, electron heating, momentum coupling, and the three-dimensional structure of the newly ionized plasma are discussed. The simulations suggest that the quantitative characteristics of momentum transfers among the ion beam, neutral cloud, and plasma waves is the key indicator of whether CIV can occur in space. The missing factors in space-based CIV experiments may be the conditions necessary for a continuous enhancement of the beam ion momentum. For a typical shaped charge release experiment, favorable CIV conditions may exist only in a very narrow, intermediate spatial region some distance from the release point due to the effects of the cloud density and size. When CIV does occur, the newly ionized plasma from the cloud forms a very complex structure due to the combined forces from the geomagnetic field, the motion induced emf, and the polarization. Hence the detection of CIV also critically depends on the sensor location. 32 refs., 8 figs., 2 tabs.

  19. Monte-Carlo particle dynamics in a variable specific impulse...

    Office of Scientific and Technical Information (OSTI)

    Monte-Carlo particle dynamics in a variable specific impulse magnetoplasma rocket Citation Details In-Document Search Title: Monte-Carlo particle dynamics in a variable specific ...

  20. Applications of FLUKA Monte Carlo Code for Nuclear and Accelerator...

    Office of Scientific and Technical Information (OSTI)

    Applications of FLUKA Monte Carlo Code for Nuclear and Accelerator Physics Citation Details In-Document Search Title: Applications of FLUKA Monte Carlo Code for Nuclear and ...

  1. Fundamentals of Monte Carlo (Technical Report) | SciTech Connect

    Office of Scientific and Technical Information (OSTI)

    Fundamentals of Monte Carlo Citation Details In-Document Search Title: Fundamentals of Monte Carlo Authors: Wollaber, Allan Benton 1 + Show Author Affiliations Los Alamos ...

  2. Radius of influence for a cosmic-ray soil moisture probe : theory and Monte Carlo simulations.

    SciTech Connect (OSTI)

    Desilets, Darin

    2011-02-01

    The lateral footprint of a cosmic-ray soil moisture probe was determined using diffusion theory and neutron transport simulations. The footprint is radial and can be described by a single parameter, an e-folding length that is closely related to the slowing down length in air. In our work the slowing down length is defined as the crow-flight distance traveled by a neutron from nuclear emission as a fast neutron to detection at a lower energy threshold defined by the detector. Here the footprint is defined as the area encompassed by two e-fold distances, i.e. the area from which 86% of the recorded neutrons originate. The slowing down length is approximately 150 m at sea level for neutrons detected over a wide range of energies - from 10{sup 0} to 10{sup 5} eV. Both theory and simulations indicate that the slowing down length is inversely proportional to air density and linearly proportional to the height of the sensor above the ground for heights up to 100 m. Simulations suggest that the radius of influence for neutrons >1 eV is only slightly influenced by soil moisture content, and depends weakly on the energy sensitivity of the neutron detector. Good agreement between the theoretical slowing down length in air and the simulated slowing down length near the air/ground interface support the conclusion that the footprint is determined mainly by the neutron scattering properties of air.

  3. Studies of light collection in depolished inorganic scintillators using Monte Carlo Simulations

    SciTech Connect (OSTI)

    Altamirano, A.; Salinas, C. J. Solano; Wahl, D.

    2009-04-30

    Scintillators are materials which emit light when energetic particles deposit energy in their volume. It is a quasi-universal requirement that the light detected in scintillator setups be maximised. The following project aims to study how the light collection is affected by surface depolishing using the simulation programs GEANT4 and LITRANI.

  4. Hydrogen adsorption and desorption with 3D silicon nanotube-network and film-network structures: Monte Carlo simulations

    SciTech Connect (OSTI)

    Li, Ming; Kang, Zhan; Huang, Xiaobo

    2015-08-28

    Hydrogen is clean, sustainable, and renewable, thus is viewed as promising energy carrier. However, its industrial utilization is greatly hampered by the lack of effective hydrogen storage and release method. Carbon nanotubes (CNTs) were viewed as one of the potential hydrogen containers, but it has been proved that pure CNTs cannot attain the desired target capacity of hydrogen storage. In this paper, we present a numerical study on the material-driven and structure-driven hydrogen adsorption of 3D silicon networks and propose a deformation-driven hydrogen desorption approach based on molecular simulations. Two types of 3D nanostructures, silicon nanotube-network (Si-NN) and silicon film-network (Si-FN), are first investigated in terms of hydrogen adsorption and desorption capacity with grand canonical Monte Carlo simulations. It is revealed that the hydrogen storage capacity is determined by the lithium doping ratio and geometrical parameters, and the maximum hydrogen uptake can be achieved by a 3D nanostructure with optimal configuration and doping ratio obtained through design optimization technique. For hydrogen desorption, a mechanical-deformation-driven-hydrogen-release approach is proposed. Compared with temperature/pressure change-induced hydrogen desorption method, the proposed approach is so effective that nearly complete hydrogen desorption can be achieved by Si-FN nanostructures under sufficient compression but without structural failure observed. The approach is also reversible since the mechanical deformation in Si-FN nanostructures can be elastically recovered, which suggests a good reusability. This study may shed light on the mechanism of hydrogen adsorption and desorption and thus provide useful guidance toward engineering design of microstructural hydrogen (or other gas) adsorption materials.

  5. TH-A-18C-04: Ultrafast Cone-Beam CT Scatter Correction with GPU-Based Monte Carlo Simulation

    SciTech Connect (OSTI)

    Xu, Y; Bai, T; Yan, H; Ouyang, L; Wang, J; Pompos, A; Jiang, S; Jia, X; Zhou, L

    2014-06-15

    Purpose: Scatter artifacts severely degrade image quality of cone-beam CT (CBCT). We present an ultrafast scatter correction framework by using GPU-based Monte Carlo (MC) simulation and prior patient CT image, aiming at automatically finish the whole process including both scatter correction and reconstructions within 30 seconds. Methods: The method consists of six steps: 1) FDK reconstruction using raw projection data; 2) Rigid Registration of planning CT to the FDK results; 3) MC scatter calculation at sparse view angles using the planning CT; 4) Interpolation of the calculated scatter signals to other angles; 5) Removal of scatter from the raw projections; 6) FDK reconstruction using the scatter-corrected projections. In addition to using GPU to accelerate MC photon simulations, we also use a small number of photons and a down-sampled CT image in simulation to further reduce computation time. A novel denoising algorithm is used to eliminate MC scatter noise caused by low photon numbers. The method is validated on head-and-neck cases with simulated and clinical data. Results: We have studied impacts of photo histories, volume down sampling factors on the accuracy of scatter estimation. The Fourier analysis was conducted to show that scatter images calculated at 31 angles are sufficient to restore those at all angles with <0.1% error. For the simulated case with a resolution of 512×512×100, we simulated 10M photons per angle. The total computation time is 23.77 seconds on a Nvidia GTX Titan GPU. The scatter-induced shading/cupping artifacts are substantially reduced, and the average HU error of a region-of-interest is reduced from 75.9 to 19.0 HU. Similar results were found for a real patient case. Conclusion: A practical ultrafast MC-based CBCT scatter correction scheme is developed. The whole process of scatter correction and reconstruction is accomplished within 30 seconds. This study is supported in part by NIH (1R01CA154747-01), The Core Technology Research

  6. Quantifying the effect of anode surface roughness on diagnostic x-ray spectra using Monte Carlo simulation

    SciTech Connect (OSTI)

    Mehranian, A.; Ay, M. R.; Alam, N. Riyahi; Zaidi, H.

    2010-02-15

    Purpose: The accurate prediction of x-ray spectra under typical conditions encountered in clinical x-ray examination procedures and the assessment of factors influencing them has been a long-standing goal of the diagnostic radiology and medical physics communities. In this work, the influence of anode surface roughness on diagnostic x-ray spectra is evaluated using MCNP4C-based Monte Carlo simulations. Methods: An image-based modeling method was used to create realistic models from surface-cracked anodes. An in-house computer program was written to model the geometric pattern of cracks and irregularities from digital images of focal track surface in order to define the modeled anodes into MCNP input file. To consider average roughness and mean crack depth into the models, the surface of anodes was characterized by scanning electron microscopy and surface profilometry. It was found that the average roughness (R{sub a}) in the most aged tube studied is about 50 {mu}m. The correctness of MCNP4C in simulating diagnostic x-ray spectra was thoroughly verified by calling its Gaussian energy broadening card and comparing the simulated spectra with experimentally measured ones. The assessment of anode roughness involved the comparison of simulated spectra in deteriorated anodes with those simulated in perfectly plain anodes considered as reference. From these comparisons, the variations in output intensity, half value layer (HVL), heel effect, and patient dose were studied. Results: An intensity loss of 4.5% and 16.8% was predicted for anodes aged by 5 and 50 {mu}m deep cracks (50 kVp, 6 deg. target angle, and 2.5 mm Al total filtration). The variations in HVL were not significant as the spectra were not hardened by more than 2.5%; however, the trend for this variation was to increase with roughness. By deploying several point detector tallies along the anode-cathode direction and averaging exposure over them, it was found that for a 6 deg. anode, roughened by 50 {mu}m deep

  7. Compact x-ray sources for mammographic applications: Monte Carlo simulations of image quality

    SciTech Connect (OSTI)

    Oliva, P.; Golosio, B.; Stumbo, S.; Bravin, A.; Tomassini, P.

    2009-11-15

    Thomson scattering x-ray sources can provide spectral distributions that are ideally suited for mammography with sufficient fluence rates. In this article, the authors investigate the effects of different spectral distributions on the image quality in simulated images of a breast mammographic phantom containing details of different compositions and thicknesses. They simulated monochromatic, quasimonochromatic, and polychromatic x-ray sources in order to define the energy for maximum figure of merit (signal-difference-to-noise ratio squared/mean glandular dose), the effect of an energy spread, and the effect of the presence of higher-order harmonics. The advantages of these sources with respect to conventional polychromatic sources as a function of phantom and detail thickness were also investigated. The results show that the energy for the figure of merit peak is between 16 and 27.4 keV, depending on the phantom thickness and detail composition and thickness. An energy spread of about 1 keV standard deviation, easily achievable with compact x-ray sources, does not appreciably affect the image quality.

  8. Status of Monte-Carlo Event Generators

    SciTech Connect (OSTI)

    Hoeche, Stefan; /SLAC

    2011-08-11

    Recent progress on general-purpose Monte-Carlo event generators is reviewed with emphasis on the simulation of hard QCD processes and subsequent parton cascades. Describing full final states of high-energy particle collisions in contemporary experiments is an intricate task. Hundreds of particles are typically produced, and the reactions involve both large and small momentum transfer. The high-dimensional phase space makes an exact solution of the problem impossible. Instead, one typically resorts to regarding events as factorized into different steps, ordered descending in the mass scales or invariant momentum transfers which are involved. In this picture, a hard interaction, described through fixed-order perturbation theory, is followed by multiple Bremsstrahlung emissions off initial- and final-state and, finally, by the hadronization process, which binds QCD partons into color-neutral hadrons. Each of these steps can be treated independently, which is the basic concept inherent to general-purpose event generators. Their development is nowadays often focused on an improved description of radiative corrections to hard processes through perturbative QCD. In this context, the concept of jets is introduced, which allows to relate sprays of hadronic particles in detectors to the partons in perturbation theory. In this talk, we briefly review recent progress on perturbative QCD in event generation. The main focus lies on the general-purpose Monte-Carlo programs HERWIG, PYTHIA and SHERPA, which will be the workhorses for LHC phenomenology. A detailed description of the physics models included in these generators can be found in [8]. We also discuss matrix-element generators, which provide the parton-level input for general-purpose Monte Carlo.

  9. TH-A-18C-09: Ultra-Fast Monte Carlo Simulation for Cone Beam CT Imaging of Brain Trauma

    SciTech Connect (OSTI)

    Sisniega, A; Zbijewski, W; Stayman, J; Yorkston, J; Aygun, N; Koliatsos, V; Siewerdsen, J

    2014-06-15

    Purpose: Application of cone-beam CT (CBCT) to low-contrast soft tissue imaging, such as in detection of traumatic brain injury, is challenged by high levels of scatter. A fast, accurate scatter correction method based on Monte Carlo (MC) estimation is developed for application in high-quality CBCT imaging of acute brain injury. Methods: The correction involves MC scatter estimation executed on an NVIDIA GTX 780 GPU (MC-GPU), with baseline simulation speed of ~1e7 photons/sec. MC-GPU is accelerated by a novel, GPU-optimized implementation of variance reduction (VR) techniques (forced detection and photon splitting). The number of simulated tracks and projections is reduced for additional speed-up. Residual noise is removed and the missing scatter projections are estimated via kernel smoothing (KS) in projection plane and across gantry angles. The method is assessed using CBCT images of a head phantom presenting a realistic simulation of fresh intracranial hemorrhage (100 kVp, 180 mAs, 720 projections, source-detector distance 700 mm, source-axis distance 480 mm). Results: For a fixed run-time of ~1 sec/projection, GPU-optimized VR reduces the noise in MC-GPU scatter estimates by a factor of 4. For scatter correction, MC-GPU with VR is executed with 4-fold angular downsampling and 1e5 photons/projection, yielding 3.5 minute run-time per scan, and de-noised with optimized KS. Corrected CBCT images demonstrate uniformity improvement of 18 HU and contrast improvement of 26 HU compared to no correction, and a 52% increase in contrast-tonoise ratio in simulated hemorrhage compared to “oracle” constant fraction correction. Conclusion: Acceleration of MC-GPU achieved through GPU-optimized variance reduction and kernel smoothing yields an efficient (<5 min/scan) and accurate scatter correction that does not rely on additional hardware or simplifying assumptions about the scatter distribution. The method is undergoing implementation in a novel CBCT dedicated to brain

  10. Monte Carlo Ion Transport Analysis Code.

    Energy Science and Technology Software Center (OSTI)

    2009-04-15

    Version: 00 TRIPOS is a versatile Monte Carlo ion transport analysis code. It has been applied to the treatment of both surface and bulk radiation effects. The media considered is composed of multilayer polyatomic materials.

  11. Improved Monte Carlo Renormalization Group Method

    DOE R&D Accomplishments [OSTI]

    Gupta, R.; Wilson, K. G.; Umrigar, C.

    1985-01-01

    An extensive program to analyze critical systems using an Improved Monte Carlo Renormalization Group Method (IMCRG) being undertaken at LANL and Cornell is described. Here we first briefly review the method and then list some of the topics being investigated.

  12. Reverse Monte Carlo simulation of Se{sub 80}Te{sub 20} and Se{sub 80}Te{sub 15}Sb{sub 5} glasses

    SciTech Connect (OSTI)

    Abdel-Baset, A. M.; Rashad, M.; Moharram, A. H.

    2013-12-16

    Two-dimensional Monte Carlo of the total pair distribution functions g(r) is determined for Se{sub 80}Te{sub 20} and Se{sub 80}Te{sub 15}Sb{sub 5} alloys, and then it used to assemble the three-dimensional atomic configurations using the reverse Monte Carlo simulation. The partial pair distribution functions g{sub ij}(r) indicate that the basic structure unit in the Se{sub 80}Te{sub 15}Sb{sub 5} glass is di-antimony tri-selenide units connected together through Se-Se and Se-Te chain. The structure of Se{sub 80}Te{sub 20} alloys is a chain of Se-Te and Se-Se in addition to some rings of Se atoms.

  13. THE MCNPX MONTE CARLO RADIATION TRANSPORT CODE

    SciTech Connect (OSTI)

    WATERS, LAURIE S.; MCKINNEY, GREGG W.; DURKEE, JOE W.; FENSIN, MICHAEL L.; JAMES, MICHAEL R.; JOHNS, RUSSELL C.; PELOWITZ, DENISE B.

    2007-01-10

    MCNPX (Monte Carlo N-Particle eXtended) is a general-purpose Monte Carlo radiation transport code with three-dimensional geometry and continuous-energy transport of 34 particles and light ions. It contains flexible source and tally options, interactive graphics, and support for both sequential and multi-processing computer platforms. MCNPX is based on MCNP4B, and has been upgraded to most MCNP5 capabilities. MCNP is a highly stable code tracking neutrons, photons and electrons, and using evaluated nuclear data libraries for low-energy interaction probabilities. MCNPX has extended this base to a comprehensive set of particles and light ions, with heavy ion transport in development. Models have been included to calculate interaction probabilities when libraries are not available. Recent additions focus on the time evolution of residual nuclei decay, allowing calculation of transmutation and delayed particle emission. MCNPX is now a code of great dynamic range, and the excellent neutronics capabilities allow new opportunities to simulate devices of interest to experimental particle physics; particularly calorimetry. This paper describes the capabilities of the current MCNPX version 2.6.C, and also discusses ongoing code development.

  14. Exploring theory space with Monte Carlo reweighting

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gainer, James S.; Lykken, Joseph; Matchev, Konstantin T.; Mrenna, Stephen; Park, Myeonghun

    2014-10-13

    Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. Specifically, we suggest procedures that allow more efficient collaboration between theorists andmore » experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.« less

  15. Exploring theory space with Monte Carlo reweighting

    SciTech Connect (OSTI)

    Gainer, James S.; Lykken, Joseph; Matchev, Konstantin T.; Mrenna, Stephen; Park, Myeonghun

    2014-10-13

    Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. Specifically, we suggest procedures that allow more efficient collaboration between theorists and experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.

  16. Exploring theory space with Monte Carlo reweighting

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Gainer, James S.; Lykken, Joseph; Matchev, Konstantin T.; Mrenna, Stephen; Park, Myeonghun

    2014-10-13

    Theories of new physics often involve a large number of unknown parameters which need to be scanned. Additionally, a putative signal in a particular channel may be due to a variety of distinct models of new physics. This makes experimental attempts to constrain the parameter space of motivated new physics models with a high degree of generality quite challenging. We describe how the reweighting of events may allow this challenge to be met, as fully simulated Monte Carlo samples generated for arbitrary benchmark models can be effectively re-used. In particular, we suggest procedures that allow more efficient collaboration between theoristsmoreand experimentalists in exploring large theory parameter spaces in a rigorous way at the LHC.less

  17. W-boson reconstruction in full Monte Carlo detector simulations of 500 GeV e{sup +}e{sup {minus}} collisions

    SciTech Connect (OSTI)

    Ronan, M.T.

    2000-03-03

    In full Monte Carlo simulation models of future Linear Collider detectors, reconstructed charged tracks and calorimeter clusters are used to perform a complete reconstruction of exclusive W{sup +}W{sup {minus}} production. The event reconstruction and analysis Java software is being developed for detailed physics studies that take realistic detector resolution and background modeling into account. Studies of track-cluster association and jet energy flow for two detector models are discussed. At this stage of the analysis, reference W-boson mass distributions for ideal detector conditions are presented.

  18. Validation of a Monte Carlo model used for simulating tube current modulation in computed tomography over a wide range of phantom conditions/challenges

    SciTech Connect (OSTI)

    Bostani, Maryam McMillan, Kyle; Cagnon, Chris H.; McNitt-Gray, Michael F.; DeMarco, John J.

    2014-11-01

    Purpose: Monte Carlo (MC) simulation methods have been widely used in patient dosimetry in computed tomography (CT), including estimating patient organ doses. However, most simulation methods have undergone a limited set of validations, often using homogeneous phantoms with simple geometries. As clinical scanning has become more complex and the use of tube current modulation (TCM) has become pervasive in the clinic, MC simulations should include these techniques in their methodologies and therefore should also be validated using a variety of phantoms with different shapes and material compositions to result in a variety of differently modulated tube current profiles. The purpose of this work is to perform the measurements and simulations to validate a Monte Carlo model under a variety of test conditions where fixed tube current (FTC) and TCM were used. Methods: A previously developed MC model for estimating dose from CT scans that models TCM, built using the platform of MCNPX, was used for CT dose quantification. In order to validate the suitability of this model to accurately simulate patient dose from FTC and TCM CT scan, measurements and simulations were compared over a wide range of conditions. Phantoms used for testing range from simple geometries with homogeneous composition (16 and 32 cm computed tomography dose index phantoms) to more complex phantoms including a rectangular homogeneous water equivalent phantom, an elliptical shaped phantom with three sections (where each section was a homogeneous, but different material), and a heterogeneous, complex geometry anthropomorphic phantom. Each phantom requires varying levels of x-, y- and z-modulation. Each phantom was scanned on a multidetector row CT (Sensation 64) scanner under the conditions of both FTC and TCM. Dose measurements were made at various surface and depth positions within each phantom. Simulations using each phantom were performed for FTC, detailed x–y–z TCM, and z-axis-only TCM to obtain

  19. Optimal sampling efficiency in Monte Carlo sampling with an approximat...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Optimal sampling efficiency in Monte Carlo sampling with an approximate potential Citation Details In-Document Search Title: Optimal sampling efficiency in Monte ...

  20. Monte Carlo event generators for hadron-hadron collisions

    SciTech Connect (OSTI)

    Knowles, I.G.; Protopopescu, S.D.

    1993-06-01

    A brief review of Monte Carlo event generators for simulating hadron-hadron collisions is presented. Particular emphasis is placed on comparisons of the approaches used to describe physics elements and identifying their relative merits and weaknesses. This review summarizes a more detailed report.

  1. Monte Carlo simulation of a Bonner sphere spectrometer for application to the determination of neutron field in the Experimental Advanced Superconducting Tokamak experimental hall

    SciTech Connect (OSTI)

    Hu, Z. M.; Xie, X. F.; Chen, Z. J.; Peng, X. Y.; Du, T. F.; Cui, Z. Q.; Ge, L. J.; Li, T.; Yuan, X.; Zhang, X.; Li, X. Q.; Zhang, G. H.; Chen, J. X.; Fan, T. S.; Hu, L. Q.; Zhong, G. Q.; Lin, S. Y.; Wan, B. N.; Gorini, G.

    2014-11-15

    To assess the neutron energy spectra and the neutron dose for different positions around the Experimental Advanced Superconducting Tokamak (EAST) device, a Bonner Sphere Spectrometer (BSS) was developed at Peking University, with totally nine polyethylene spheres and a SP9 {sup 3}He counter. The response functions of the BSS were calculated by the Monte Carlo codes MCNP and GEANT4 with dedicated models, and good agreement was found between these two codes. A feasibility study was carried out with a simulated neutron energy spectrum around EAST, and the simulated “experimental” result of each sphere was obtained by calculating the response with MCNP, which used the simulated neutron energy spectrum as the input spectrum. With the deconvolution of the “experimental” measurement, the neutron energy spectrum was retrieved and compared with the preset one. Good consistence was found which offers confidence for the application of the BSS system for dose and spectrum measurements around a fusion device.

  2. TH-A-19A-08: Intel Xeon Phi Implementation of a Fast Multi-Purpose Monte Carlo Simulation for Proton Therapy

    SciTech Connect (OSTI)

    Souris, K; Lee, J; Sterpin, E

    2014-06-15

    Purpose: Recent studies have demonstrated the capability of graphics processing units (GPUs) to compute dose distributions using Monte Carlo (MC) methods within clinical time constraints. However, GPUs have a rigid vectorial architecture that favors the implementation of simplified particle transport algorithms, adapted to specific tasks. Our new, fast, and multipurpose MC code, named MCsquare, runs on Intel Xeon Phi coprocessors. This technology offers 60 independent cores, and therefore more flexibility to implement fast and yet generic MC functionalities, such as prompt gamma simulations. Methods: MCsquare implements several models and hence allows users to make their own tradeoff between speed and accuracy. A 200 MeV proton beam is simulated in a heterogeneous phantom using Geant4 and two configurations of MCsquare. The first one is the most conservative and accurate. The method of fictitious interactions handles the interfaces and secondary charged particles emitted in nuclear interactions are fully simulated. The second, faster configuration simplifies interface crossings and simulates only secondary protons after nuclear interaction events. Integral depth-dose and transversal profiles are compared to those of Geant4. Moreover, the production profile of prompt gammas is compared to PENH results. Results: Integral depth dose and transversal profiles computed by MCsquare and Geant4 are within 3%. The production of secondaries from nuclear interactions is slightly inaccurate at interfaces for the fastest configuration of MCsquare but this is unlikely to have any clinical impact. The computation time varies between 90 seconds for the most conservative settings to merely 59 seconds in the fastest configuration. Finally prompt gamma profiles are also in very good agreement with PENH results. Conclusion: Our new, fast, and multi-purpose Monte Carlo code simulates prompt gammas and calculates dose distributions in less than a minute, which complies with clinical time

  3. Particle-In-Cell/Monte Carlo Simulation of Ion Back BomBardment in a High Average Current RF Photo-Gun

    SciTech Connect (OSTI)

    Qiang, J.

    2009-10-17

    In this paper, we report on study of ion back bombardment in a high average current radio-frequency (RF) photo-gun using a particle-in-cell/Monte Carlo simulation method. Using this method, we systematically studied effects of gas pressure, RF frequency, RF initial phase, electric field profile, magnetic field, laser repetition rate, different ion species on ion particle line density distribution, kinetic energy spectrum, and ion power line density distribution back bombardment onto the photocathode. Those simulation results suggested that effects of ion back bombardment could increase linearly with the background gas pressure and laser repetition rate. The RF frequency has significantly affected the ion motion inside the gun so that the ion power deposition on the photocathode in an RF gun can be several orders of magnitude lower than that in a DC gun. The ion back bombardment can be minimized by appropriately choosing the electric field profile and the initial phase.

  4. Equations of state and stability of MgSiO3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

    SciTech Connect (OSTI)

    Lin, Yangzheng; Cohen, Ronald E.; Stackhouse, Stephen; Driver, Kevin P.; Militzer, Burkhard; Shulenburger, Luke; Kim, Jeongnim

    2014-11-10

    In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from our QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.

  5. Monte Carlo studies of APEX

    SciTech Connect (OSTI)

    Ahmad, I.; Back, B.B.; Betts, R.R.

    1995-08-01

    An essential component in the assessment of the significance of the results from APEX is a demonstrated understanding of the acceptance and response of the apparatus. This requires detailed simulations which can be compared to the results of various source and in-beam measurements. These simulations were carried out using the computer codes EGS and GEANT, both specifically designed for this purpose. As far as is possible, all details of the geometry of APEX were included. We compared the results of these simulations with measurements using electron conversion sources, positron sources and pair sources. The overall agreement is quite acceptable and some of the details are still being worked on. The simulation codes were also used to compare the results of measurements of in-beam positron and conversion electrons with expectations based on known physics or other methods. Again, satisfactory agreement is achieved. We are currently working on the simulation of various pair-producing scenarios such as the decay of a neutral object in the mass range 1.5-2.0 MeV and also the emission of internal pairs from nuclear transitions in the colliding ions. These results are essential input to the final results from APEX on cross section limits for various, previously proposed, sharp-line producing scenarios.

  6. Monte Carlo simulation of TrueBeam flattening-filter-free beams using Varian phase-space files: Comparison with experimental data

    SciTech Connect (OSTI)

    Belosi, Maria F.; Fogliata, Antonella E-mail: afc@iosi.ch; Cozzi, Luca; Clivio, Alessandro; Nicolini, Giorgia; Vanetti, Eugenio; Rodriguez, Miguel; Sempau, Josep; Krauss, Harald; Khamphan, Catherine; Fenoglietto, Pascal; Puxeu, Josep; Fedele, David; Mancosu, Pietro; Brualla, Lorenzo

    2014-05-15

    Purpose: Phase-space files for Monte Carlo simulation of the Varian TrueBeam beams have been made available by Varian. The aim of this study is to evaluate the accuracy of the distributed phase-space files for flattening filter free (FFF) beams, against experimental measurements from ten TrueBeam Linacs. Methods: The phase-space files have been used as input in PRIMO, a recently released Monte Carlo program based on thePENELOPE code. Simulations of 6 and 10 MV FFF were computed in a virtual water phantom for field sizes 3 × 3, 6 × 6, and 10 × 10 cm{sup 2} using 1 × 1 × 1 mm{sup 3} voxels and for 20 × 20 and 40 × 40 cm{sup 2} with 2 × 2 × 2 mm{sup 3} voxels. The particles contained in the initial phase-space files were transported downstream to a plane just above the phantom surface, where a subsequent phase-space file was tallied. Particles were transported downstream this second phase-space file to the water phantom. Experimental data consisted of depth doses and profiles at five different depths acquired at SSD = 100 cm (seven datasets) and SSD = 90 cm (three datasets). Simulations and experimental data were compared in terms of dose difference. Gamma analysis was also performed using 1%, 1 mm and 2%, 2 mm criteria of dose-difference and distance-to-agreement, respectively. Additionally, the parameters characterizing the dose profiles of unflattened beams were evaluated for both measurements and simulations. Results: Analysis of depth dose curves showed that dose differences increased with increasing field size and depth; this effect might be partly motivated due to an underestimation of the primary beam energy used to compute the phase-space files. Average dose differences reached 1% for the largest field size. Lateral profiles presented dose differences well within 1% for fields up to 20 × 20 cm{sup 2}, while the discrepancy increased toward 2% in the 40 × 40 cm{sup 2} cases. Gamma analysis resulted in an agreement of 100% when a 2%, 2 mm criterion

  7. SciDAC Center for Simulation of Wave-Plasma Interactions - Iterated Finite-Orbit Monte Carlo Simulations with Full-Wave Fields for Modeling Tokamak ICRF Wave Heating Experiments - Final Report

    SciTech Connect (OSTI)

    Choi, Myunghee; Chan, Vincent S.

    2014-02-28

    This final report describes the work performed under U.S. Department of Energy Cooperative Agreement DE-FC02-08ER54954 for the period April 1, 2011 through March 31, 2013. The goal of this project was to perform iterated finite-orbit Monte Carlo simulations with full-wall fields for modeling tokamak ICRF wave heating experiments. In year 1, the finite-orbit Monte-Carlo code ORBIT-RF and its iteration algorithms with the full-wave code AORSA were improved to enable systematical study of the factors responsible for the discrepancy in the simulated and the measured fast-ion FIDA signals in the DIII-D and NSTX ICRF fast-wave (FW) experiments. In year 2, ORBIT-RF was coupled to the TORIC full-wave code for a comparative study of ORBIT-RF/TORIC and ORBIT-RF/AORSA results in FW experiments.

  8. SU-E-T-58: Calculation of Dose Distribution of Accuboost Brachytherapy in Deformable Polyvinil Alcohol Breast Phantom Using Biomechanical Modeling and Monte Carlo Simulation

    SciTech Connect (OSTI)

    Mohammadyari, P; Faghihi, R; Shirazi, M Mosleh; Lotfi, M; Meigooni, A

    2014-06-01

    Purpose: the accuboost is the most modern method of breast brachytherapy that is a boost method in compressed tissue by a mammography unit. the dose distribution in uncompressed tissue, as compressed tissue is important that should be characterized. Methods: In this study, the mechanical behavior of breast in mammography loading, the displacement of breast tissue and the dose distribution in compressed and uncompressed tissue, are investigated. Dosimetry was performed by two dosimeter methods of Monte Carlo simulations using MCNP5 code and thermoluminescence dosimeters. For Monte Carlo simulations, the dose values in cubical lattice were calculated using tally F6. The displacement of the breast elements was simulated by Finite element model and calculated using ABAQUS software, from which the 3D dose distribution in uncompressed tissue was determined. The geometry of the model is constructed from MR images of 6 volunteers. Experimental dosimetery was performed by placing the thermoluminescence dosimeters into the polyvinyl alcohol breast equivalent phantom and on the proximal edge of compression plates to the chest. Results: The results indicate that using the cone applicators would deliver more than 95% of dose to the depth of 5 to 17mm, while round applicator will increase the skin dose. Nodal displacement, in presence of gravity and 60N forces, i.e. in mammography compression, was determined with 43% contraction in the loading direction and 37% expansion in orthogonal orientation. Finally, in comparison of the acquired from thermoluminescence dosimeters with MCNP5, they are consistent with each other in breast phantom and in chest's skin with average different percentage of 13.7±5.7 and 7.7±2.3, respectively. Conclusion: The major advantage of this kind of dosimetry is the ability of 3D dose calculation by FE Modeling. Finally, polyvinyl alcohol is a reliable material as a breast tissue equivalent dosimetric phantom that provides the ability of TLD dosimetry

  9. Accelerating Monte Carlo molecular simulations by reweighting and reconstructing Markov chains: Extrapolation of canonical ensemble averages and second derivatives to different temperature and density conditions

    SciTech Connect (OSTI)

    Kadoura, Ahmad; Sun, Shuyu Salama, Amgad

    2014-08-01

    Accurate determination of thermodynamic properties of petroleum reservoir fluids is of great interest to many applications, especially in petroleum engineering and chemical engineering. Molecular simulation has many appealing features, especially its requirement of fewer tuned parameters but yet better predicting capability; however it is well known that molecular simulation is very CPU expensive, as compared to equation of state approaches. We have recently introduced an efficient thermodynamically consistent technique to regenerate rapidly Monte Carlo Markov Chains (MCMCs) at different thermodynamic conditions from the existing data points that have been pre-computed with expensive classical simulation. This technique can speed up the simulation more than a million times, making the regenerated molecular simulation almost as fast as equation of state approaches. In this paper, this technique is first briefly reviewed and then numerically investigated in its capability of predicting ensemble averages of primary quantities at different neighboring thermodynamic conditions to the original simulated MCMCs. Moreover, this extrapolation technique is extended to predict second derivative properties (e.g. heat capacity and fluid compressibility). The method works by reweighting and reconstructing generated MCMCs in canonical ensemble for Lennard-Jones particles. In this paper, system's potential energy, pressure, isochoric heat capacity and isothermal compressibility along isochors, isotherms and paths of changing temperature and density from the original simulated points were extrapolated. Finally, an optimized set of Lennard-Jones parameters (?, ?) for single site models were proposed for methane, nitrogen and carbon monoxide.

  10. Stark-tuned Foerster resonance and dipole blockade for two to five cold Rydberg atoms: Monte Carlo simulations for various spatial configurations

    SciTech Connect (OSTI)

    Ryabtsev, I. I.; Tretyakov, D. B.; Beterov, I. I.; Entin, V. M.; Yakshina, E. A.

    2010-11-15

    Results of numerical Monte Carlo simulations for the Stark-tuned Fo{center_dot}{center_dot}rster resonance and dipole blockade between two to five cold rubidium Rydberg atoms in various spatial configurations are presented. The effects of the atoms' spatial uncertainties on the resonance amplitude and spectra are investigated. The feasibility of observing coherent Rabi-like population oscillations at a Fo{center_dot}{center_dot}rster resonance between two cold Rydberg atoms is analyzed. Spectra and the fidelity of the Rydberg dipole blockade are calculated for various experimental conditions, including nonzero detuning from the Fo{center_dot}{center_dot}rster resonance and finite laser linewidth. The results are discussed in the context of quantum-information processing with Rydberg atoms.

  11. Temperature measurement of cold atoms using single-atom transits and Monte Carlo simulation in a strongly coupled atom-cavity system

    SciTech Connect (OSTI)

    Li, Wenfang; Du, Jinjin; Wen, Ruijuan; Yang, Pengfei; Li, Gang; Zhang, Tiancai; Liang, Junjun

    2014-03-17

    We investigate the transmission of single-atom transits based on a strongly coupled cavity quantum electrodynamics system. By superposing the transit transmissions of a considerable number of atoms, we obtain the absorption spectra of the cavity induced by single atoms and obtain the temperature of the cold atom. The number of atoms passing through the microcavity for each release is also counted, and this number changes exponentially along with the atom temperature. Monte Carlo simulations agree closely with the experimental results, and the initial temperature of the cold atom is determined. Compared with the conventional time-of-flight (TOF) method, this approach avoids some uncertainties in the standard TOF and sheds new light on determining temperature of cold atoms by counting atoms individually in a confined space.

  12. Monte-Carlo simulation of noise in hard X-ray Transmission Crystal Spectrometers: Identification of contributors to the background noise and shielding optimization

    SciTech Connect (OSTI)

    Thfoin, I. Reverdin, C.; Duval, A.; Leboeuf, X.; Lecherbourg, L.; Ross, B.; Hulin, S.; Batani, D.; Santos, J. J.; Vaisseau, X.; Fourment, C.; Giuffrida, L.; Szabo, C. I.; Bastiani-Ceccotti, S.; Brambrink, E.; Koenig, M.; Nakatsutsumi, M.; Morace, A.

    2014-11-15

    Transmission crystal spectrometers (TCS) are used on many laser facilities to record hard X-ray spectra. During experiments, signal recorded on imaging plates is often degraded by a background noise. Monte-Carlo simulations made with the code GEANT4 show that this background noise is mainly generated by diffusion of MeV electrons and very hard X-rays. An experiment, carried out at LULI2000, confirmed that the use of magnets in front of the diagnostic, that bent the electron trajectories, reduces significantly this background. The new spectrometer SPECTIX (Spectromtre PETAL Cristal en TransmIssion X), built for the LMJ/PETAL facility, will include this optimized shielding.

  13. A Monte Carlo algorithm for degenerate plasmas

    SciTech Connect (OSTI)

    Turrell, A.E. Sherlock, M.; Rose, S.J.

    2013-09-15

    A procedure for performing Monte Carlo calculations of plasmas with an arbitrary level of degeneracy is outlined. It has possible applications in inertial confinement fusion and astrophysics. Degenerate particles are initialised according to the FermiDirac distribution function, and scattering is via a Pauli blocked binary collision approximation. The algorithm is tested against degenerate electronion equilibration, and the degenerate resistivity transport coefficient from unmagnetised first order transport theory. The code is applied to the cold fuel shell and alpha particle equilibration problem of inertial confinement fusion.

  14. KINETIC MONTE CARLO SIMULATIONS OF THE EFFECTS OF 1-D DEFECT TRANSPORT ON DEFECT REACTION KINETICS AND VOID LATTICE FORMATION DURING IRRADIATION

    SciTech Connect (OSTI)

    Heinisch, Howard L.; Singh, Bachu N.

    2003-03-01

    Within the last decade molecular dynamics simulations of displacement cascades have revealed that glissile clusters of self-interstitial crowdions are formed directly in cascades. Also, under various conditions, a crowdion cluster can change its Burgers vector and glide along a different close-packed direction. In order to incorporate the migration properties of crowdion clusters into analytical rate theory models, it is necessary to describe the reaction kinetics of defects that migrate one-dimensionally with occasional changes in their Burgers vector. To meet this requirement, atomic-scale kinetic Monte Carlo (KMC) simulations have been used to study the defect reaction kinetics of one-dimensionally migrating crowdion clusters as a function of the frequency of direction changes, specifically to determine the sink strengths for such one-dimensionally migrating defects. The KMC experiments are used to guide the development of analytical expressions for use in reaction rate theories and especially to test their validity. Excellent agreement is found between the results of KMC experiments and the analytical expressions derived for the transition from one-dimensional to three-dimensional reaction kinetics. Furthermore, KMC simulations have been performed to investigate the significant role of crowdion clusters in the formation and stability of void lattices. The necessity for both one-dimensional migration and Burgers vectors changes for achieving a stable void lattice is demonstrated.

  15. Sci—Fri PM: Topics — 07: Monte Carlo Simulation of Primary Dose and PET Isotope Production for the TRIUMF Proton Therapy Facility

    SciTech Connect (OSTI)

    Lindsay, C; Jirasek, A; Blackmore, E; Hoehr, C; Schaffer, P; Trinczek, M; Sossi, V

    2014-08-15

    Uveal melanoma is a rare and deadly tumour of the eye with primary metastases in the liver resulting in an 8% 2-year survival rate upon detection. Large growths, or those in close proximity to the optic nerve, pose a particular challenge to the commonly employed eye-sparing technique of eye-plaque brachytherapy. In these cases external beam charged particle therapy offers improved odds in avoiding catastrophic side effects such as neuropathy or blindness. Since 1995, the British Columbia Cancer Agency in partnership with the TRIUMF national laboratory have offered proton therapy in the treatment of difficult ocular tumors. Having seen 175 patients, yielding 80% globe preservation and 82% metastasis free survival as of 2010, this modality has proven to be highly effective. Despite this success, there have been few studies into the use of the world's largest cyclotron in patient care. Here we describe first efforts of modeling the TRIUMF dose delivery system using the FLUKA Monte Carlo package. Details on geometry, estimating beam parameters, measurement of primary dose and simulation of PET isotope production are discussed. Proton depth dose in both modulated and pristine beams is successfully simulated to sub-millimeter precision in range (within limits of measurement) and 2% agreement to measurement within in a treatment volume. With the goal of using PET signals for in vivo dosimetry (alignment), a first look at PET isotope depth distribution is presented — comparing favourably to a naive method of approximating simulated PET slice activity in a Lucite phantom.

  16. MO-E-17A-03: Monte Carlo CT Dose Calculation: A Comparison Between Experiment and Simulation Using ARCHER-CT

    SciTech Connect (OSTI)

    Liu, T; Du, X; Su, L; Gao, Y; Ji, W; Xu, X; Zhang, D; Shi, J; Liu, B; Kalra, M

    2014-06-15

    Purpose: To compare the CT doses derived from the experiments and GPU-based Monte Carlo (MC) simulations, using a human cadaver and ATOM phantom. Methods: The cadaver of an 88-year old male and the ATOM phantom were scanned by a GE LightSpeed Pro 16 MDCT. For the cadaver study, the Thimble chambers (Model 105?0.6CT and 106?0.6CT) were used to measure the absorbed dose in different deep and superficial organs. Whole-body scans were first performed to construct a complete image database for MC simulations. Abdomen/pelvis helical scans were then conducted using 120/100 kVps, 300 mAs and a pitch factor of 1.375:1. For the ATOM phantom study, the OSL dosimeters were used and helical scans were performed using 120 kVp and x, y, z tube current modulation (TCM). For the MC simulations, sufficient particles were run in both cases such that the statistical errors of the results by ARCHER-CT were limited to 1%. Results: For the human cadaver scan, the doses to the stomach, liver, colon, left kidney, pancreas and urinary bladder were compared. The difference between experiments and simulations was within 19% for the 120 kVp and 25% for the 100 kVp. For the ATOM phantom scan, the doses to the lung, thyroid, esophagus, heart, stomach, liver, spleen, kidneys and thymus were compared. The difference was 39.2% for the esophagus, and within 16% for all other organs. Conclusion: In this study the experimental and simulated CT doses were compared. Their difference is primarily attributed to the systematic errors of the MC simulations, including the accuracy of the bowtie filter modeling, and the algorithm to generate voxelized phantom from DICOM images. The experimental error is considered small and may arise from the dosimeters. R01 grant (R01EB015478) from National Institute of Biomedical Imaging and Bioengineering.

  17. Quantum Monte Carlo methods for nuclear physics

    SciTech Connect (OSTI)

    Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.

    2014-10-19

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  18. Quantum Monte Carlo methods for nuclear physics

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.

    2015-09-09

    Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit,more » and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

  19. Quantum Monte Carlo methods for nuclear physics

    SciTech Connect (OSTI)

    Carlson, J.; Gandolfi, S.; Pederiva, F.; Pieper, Steven C.; Schiavilla, R.; Schmidt, K. E.; Wiringa, R. B.

    2015-09-09

    Quantum Monte Carlo methods have proved valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments, and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. The nuclear interactions and currents are reviewed along with a description of the continuum quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-body interactions. A variety of results are presented, including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. Low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars are also described. Furthermore, a coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.

  20. Quantum Monte Carlo methods for nuclear physics

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Carlson, Joseph A.; Gandolfi, Stefano; Pederiva, Francesco; Pieper, Steven C.; Schiavilla, Rocco; Schmidt, K. E,; Wiringa, Robert B.

    2014-10-19

    Quantum Monte Carlo methods have proved very valuable to study the structure and reactions of light nuclei and nucleonic matter starting from realistic nuclear interactions and currents. These ab-initio calculations reproduce many low-lying states, moments and transitions in light nuclei, and simultaneously predict many properties of light nuclei and neutron matter over a rather wide range of energy and momenta. We review the nuclear interactions and currents, and describe the continuum Quantum Monte Carlo methods used in nuclear physics. These methods are similar to those used in condensed matter and electronic structure but naturally include spin-isospin, tensor, spin-orbit, and three-bodymore » interactions. We present a variety of results including the low-lying spectra of light nuclei, nuclear form factors, and transition matrix elements. We also describe low-energy scattering techniques, studies of the electroweak response of nuclei relevant in electron and neutrino scattering, and the properties of dense nucleonic matter as found in neutron stars. A coherent picture of nuclear structure and dynamics emerges based upon rather simple but realistic interactions and currents.« less

  1. Quantum Monte Carlo Calculations of Light Nuclei Using Chiral...

    Office of Scientific and Technical Information (OSTI)

    Title: Quantum Monte Carlo Calculations of Light Nuclei Using Chiral Potentials Authors: Lynn, J. E. ; Carlson, J. ; Epelbaum, E. ; Gandolfi, S. ; Gezerlis, A. ; Schwenk, A. ...

  2. Calculation of the Gibbs Free Energy of Solvation and Dissociation of HCl in Water via Monte Carlo Simulations and Continuum Solvation Models

    SciTech Connect (OSTI)

    McGrath, Matthew; Kuo, I-F W.; Ngouana, Brice F.; Ghogomu, Julius N.; Mundy, Christopher J.; Marenich, Aleksandr; Cramer, Christopher J.; Truhlar, Donald G.; Siepmann, Joern I.

    2013-08-28

    The free energy of solvation and dissociation of hydrogen chloride in water is calculated through a combined molecular simulation quantum chemical approach at four temperatures between T = 300 and 450 K. The free energy is first decomposed into the sum of two components: the Gibbs free energy of transfer of molecular HCl from the vapor to the aqueous liquid phase and the standard-state free energy of acid dissociation of HCl in aqueous solution. The former quantity is calculated using Gibbs ensemble Monte Carlo simulations using either Kohn-Sham density functional theory or a molecular mechanics force field to determine the system’s potential energy. The latter free energy contribution is computed using a continuum solvation model utilizing either experimental reference data or micro-solvated clusters. The predicted combined solvation and dissociation free energies agree very well with available experimental data. CJM was supported by the US Department of Energy,Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  3. Study of the performance of a novel 1 mm resolution dual-panel PET camera design dedicated to breast cancer imaging using Monte Carlo simulation

    SciTech Connect (OSTI)

    Zhang Jin; Olcott, Peter D.; Chinn, Garry; Foudray, Angela M. K.; Levin, Craig S.

    2007-02-15

    We studied the performance of a dual-panel positron emission tomography (PET) camera dedicated to breast cancer imaging using Monte Carlo simulation. The PET camera under development has two 10x15 cm{sup 2} plates that are constructed from arrays of 1x1x3 mm{sup 3} LSO crystals coupled to novel ultra-thin (<200 {mu}m) silicon position-sensitive avalanche photodiodes (PSAPD). In this design the photodetectors are configured ''edge-on'' with respect to incoming photons which encounter a minimum of 2 cm thick of LSO with directly measured photon interaction depth. Simulations predict that this camera will have 10-15% photon sensitivity, for an 8-4 cm panel separation. Detector measurements show {approx}1 mm{sup 3} intrinsic spatial resolution, <12% energy resolution, and {approx}2 ns coincidence time resolution. By performing simulated dual-panel PET studies using a phantom comprising active breast, heart, and torso tissue, count performance was studied as a function of coincident time and energy windows. We also studied visualization of hot spheres of 2.5-4.0 mm diameter and various locations within the simulated breast tissue for 1x1x3 mm{sup 3}, 2x2x10 mm{sup 3}, 3x3x30 mm{sup 3}, and 4x4x20 mm{sup 3} LSO crystal resolutions and different panel separations. Images were reconstructed by focal plane tomography with attenuation and normalization corrections applied. Simulation results indicate that with an activity concentration ratio of tumor:breast:heart:torso of 10:1:10:1 and 30 s of acquisition time, only the dual-plate PET camera comprising 1x1x3 mm{sup 3} crystals could resolve 2.5 mm diameter spheres with an average peak-to-valley ratio of 1.3.

  4. SU-E-T-242: Monte Carlo Simulations Used to Test the Perturbation of a Reference Ion Chamber Prototype Used for Small Fields

    SciTech Connect (OSTI)

    Vazquez Quino, L; Calvo, O; Huerta, C; DeWeese, M

    2014-06-01

    Purpose: To study the perturbation due to the use of a novel Reference Ion Chamber designed to measure small field dosimetry (KermaX Plus C by IBA). Methods: Using the Phase-space files for TrueBeam photon beams available by Varian in IAEA-compliant format for 6 and 15 MV. Monte Carlo simulations were performed using BEAMnrc and DOSXYZnrc to investigate the perturbation introduced by a reference chamber into the PDDs and profiles measured in water tank. Field sizes ranging from 1×1, 2×2,3×3, 5×5 cm2 were simulated for both energies with and without a 0.5 mm foil of Aluminum which is equivalent to the attenuation equivalent of the reference chamber specifications in a water phantom of 30×30×30 cm3 and a pixel resolution of 2 mm. The PDDs, profiles, and gamma analysis of the simulations were performed as well as a energy spectrum analysis of the phase-space files generated during the simulation. Results: Examination of the energy spectrum analysis performed shown a very small increment of the energy spectrum at the build-up region but no difference is appreciated after dmax. The PDD, profiles and gamma analysis had shown a very good agreement among the simulations with and without the Al foil, with a gamma analysis with a criterion of 2% and 2mm resulting in 99.9% of the points passing this criterion. Conclusion: This work indicates the potential benefits of using the KermaX Plus C as reference chamber in the measurement of PDD and Profiles for small fields since the perturbation due to in the presence of the chamber the perturbation is minimal and the chamber can be considered transparent to the photon beam.

  5. SU-E-T-349: Verification of a Monte Carlo Simulation Tool as a Second Check for TomoTherapy Treatment Planning

    SciTech Connect (OSTI)

    Yuan, J; Zheng, Y; Sohn, J; Wessels, B; Chen, Q

    2014-06-01

    Purpose: To verify a virtual source model used in Monte Carlo (MC) TomoTherapy simulations and to provide a tool for the dose distribution second check for TomoTherapy treatment planning. Methods: Published studies adopted the full MC model to simulate helical TomoTherapy which use phase space files (PSFs) at different scoring planes to facilitate patient dose calculations. We have developed a simple virtual source model (VSM) based on the commissioning data of helical TomoTherapy unit which can be exported from the treatment planning station (TPS). To calculate the patient dose distribution, TPS-generated sinograms are extracted from archived patient XML files and fluence maps are created by incorporating the openclose leaf time with leaf filter, jaw penumbra, and leaf latency. The VSM has been validated for various geometrical set-ups including open fields, heterogeneous media and clinical DQA cases. Results: Good agreement was obtained between our VSM and a published full MC model for the test case of heterogeneous media. For the complex clinical head and neck (HN) case, the MC simulation of the DQA plan agreed with the film measurement with 98% of planar dose pixels passing the 2%/2 mm gamma value test. For the patient treatment plan itself, the MC simulation showed comparable DVHs for the planning target volumes (PTVs) and organs-at-risk (OARs). Deviations observed were consistent with literature. Conclusion: The proposed VSM can be used in the MC method to accurately simulate the patient dose distributions for helical TomoTherapy.

  6. SU-E-T-591: Measurement and Monte Carlo Simulation of Stray Neutrons in Passive Scattering Proton Therapy: Needs and Challenges

    SciTech Connect (OSTI)

    Farah, J; Bonfrate, A; Donadille, L; Dubourg, N; Lacoste, V; Martinetti, F; Sayah, R; Trompier, F; Clairand, I [IRSN - Institute for Radiological Protection and Nuclear Safety, Fontenay-aux-roses (France); Caresana, M [Politecnico di Milano, Milano (Italy); Delacroix, S; Nauraye, C [Institut Curie - Centre de Protontherapie d Orsay, Orsay (France); Herault, J [Centre Antoine Lacassagne, Nice (France); Piau, S; Vabre, I [Institut de Physique Nucleaire d Orsay, Orsay (France)

    2014-06-01

    Purpose: Measure stray radiation inside a passive scattering proton therapy facility, compare values to Monte Carlo (MC) simulations and identify the actual needs and challenges. Methods: Measurements and MC simulations were considered to acknowledge neutron exposure associated with 75 MeV ocular or 180 MeV intracranial passively scattered proton treatments. First, using a specifically-designed high sensitivity Bonner Sphere system, neutron spectra were measured at different positions inside the treatment rooms. Next, measurement-based mapping of neutron ambient dose equivalent was fulfilled using several TEPCs and rem-meters. Finally, photon and neutron organ doses were measured using TLDs, RPLs and PADCs set inside anthropomorphic phantoms (Rando, 1 and 5-years-old CIRS). All measurements were also simulated with MCNPX to investigate the efficiency of MC models in predicting stray neutrons considering different nuclear cross sections and models. Results: Knowledge of the neutron fluence and energy distribution inside a proton therapy room is critical for stray radiation dosimetry. However, as spectrometry unfolding is initiated using a MC guess spectrum and suffers from algorithmic limits a 20% spectrometry uncertainty is expected. H*(10) mapping with TEPCs and rem-meters showed a good agreement between the detectors. Differences within measurement uncertainty (1015%) were observed and are inherent to the energy, fluence and directional response of each detector. For a typical ocular and intracranial treatment respectively, neutron doses outside the clinical target volume of 0.4 and 11 mGy were measured inside the Rando phantom. Photon doses were 210 times lower depending on organs position. High uncertainties (40%) are inherent to TLDs and PADCs measurements due to the need for neutron spectra at detector position. Finally, stray neutrons prediction with MC simulations proved to be extremely dependent on proton beam energy and the used nuclear models and cross

  7. Particle-in-cell/Monte Carlo collision simulation of the ionization process of surface-wave plasma discharges resonantly excited by surface plasmon polaritons

    SciTech Connect (OSTI)

    Chen Zhaoquan [College of Electrical and Information Engineering, Anhui University of Science and Technology, Huainan, Anhui 232001 (China); State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian, Liaoning 116024 (China); State Key Laboratory of Advanced Electromagnetic Engineering and Technology, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Ye Qiubo [College of Electrical and Information Engineering, Anhui University of Science and Technology, Huainan, Anhui 232001 (China); Communications Research Centre, 3701 Carling Ave., Ottawa K2H 8S2 (Canada); Xia Guangqing [State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian, Liaoning 116024 (China); Hong Lingli; Hu Yelin; Zheng Xiaoliang; Li Ping [College of Electrical and Information Engineering, Anhui University of Science and Technology, Huainan, Anhui 232001 (China); Zhou Qiyan [College of Electrical and Information Engineering, Anhui University of Science and Technology, Huainan, Anhui 232001 (China); State Key Laboratory of Advanced Electromagnetic Engineering and Technology, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Hu Xiwei; Liu Minghai [State Key Laboratory of Advanced Electromagnetic Engineering and Technology, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China)

    2013-03-15

    Although surface-wave plasma (SWP) sources have many industrial applications, the ionization process for SWP discharges is not yet well understood. The resonant excitation of surface plasmon polaritons (SPPs) has recently been proposed to produce SWP efficiently, and this work presents a numerical study of the mechanism to produce SWP sources. Specifically, SWP resonantly excited by SPPs at low pressure (0.25 Torr) are modeled using a two-dimensional in the working space and three-dimensional in the velocity space particle-in-cell with the Monte Carlo collision method. Simulation results are sampled at different time steps, in which the detailed information about the distribution of electrons and electromagnetic fields is obtained. Results show that the mode conversion between surface waves of SPPs and electron plasma waves (EPWs) occurs efficiently at the location where the plasma density is higher than 3.57 Multiplication-Sign 10{sup 17} m{sup -3}. Due to the effect of the locally enhanced electric field of SPPs, the mode conversion between the surface waves of SPPs and EPWs is very strong, which plays a significant role in efficiently heating SWP to the overdense state.

  8. Study of the effects of a transverse magnetic field on radio frequency argon discharges by two-dimensional particle-in-cell-Monte-Carlo collision simulations

    SciTech Connect (OSTI)

    Fan, Yu; Zou, Ying; Sun, Jizhong; Wang, Dezhen [Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Ministry of Education), School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China)] [Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Ministry of Education), School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 (China); Stirner, Thomas [Department of Electronic Engineering, University of Applied Sciences Deggendorf, Edlmairstr. 6-8, D-94469 Deggendorf (Germany)] [Department of Electronic Engineering, University of Applied Sciences Deggendorf, Edlmairstr. 6-8, D-94469 Deggendorf (Germany)

    2013-10-15

    The influence of an applied magnetic field on plasma-related devices has a wide range of applications. Its effects on a plasma have been studied for years; however, there are still many issues that are not understood well. This paper reports a detailed kinetic study with the two-dimension-in-space and three-dimension-in-velocity particle-in-cell plus Monte Carlo collision method on the role of EB drift in a capacitive argon discharge, similar to the experiment of You et al.[Thin Solid Films 519, 6981 (2011)]. The parameters chosen in the present study for the external magnetic field are in a range common to many applications. Two basic configurations of the magnetic field are analyzed in detail: the magnetic field direction parallel to the electrode with or without a gradient. With an extensive parametric study, we give detailed influences of the drift on the collective behaviors of the plasma along a two-dimensional domain, which cannot be represented by a 1 spatial and 3 velocity dimensions model. By analyzing the results of the simulations, the occurring collisionless heating mechanism is explained well.

  9. Accelerating population balance-Monte Carlo simulation for coagulation dynamics from the Markov jump model, stochastic algorithm and GPU parallel computing

    SciTech Connect (OSTI)

    Xu, Zuwei; Zhao, Haibo Zheng, Chuguang

    2015-01-15

    This paper proposes a comprehensive framework for accelerating population balance-Monte Carlo (PBMC) simulation of particle coagulation dynamics. By combining Markov jump model, weighted majorant kernel and GPU (graphics processing unit) parallel computing, a significant gain in computational efficiency is achieved. The Markov jump model constructs a coagulation-rule matrix of differentially-weighted simulation particles, so as to capture the time evolution of particle size distribution with low statistical noise over the full size range and as far as possible to reduce the number of time loopings. Here three coagulation rules are highlighted and it is found that constructing appropriate coagulation rule provides a route to attain the compromise between accuracy and cost of PBMC methods. Further, in order to avoid double looping over all simulation particles when considering the two-particle events (typically, particle coagulation), the weighted majorant kernel is introduced to estimate the maximum coagulation rates being used for acceptance–rejection processes by single-looping over all particles, and meanwhile the mean time-step of coagulation event is estimated by summing the coagulation kernels of rejected and accepted particle pairs. The computational load of these fast differentially-weighted PBMC simulations (based on the Markov jump model) is reduced greatly to be proportional to the number of simulation particles in a zero-dimensional system (single cell). Finally, for a spatially inhomogeneous multi-dimensional (multi-cell) simulation, the proposed fast PBMC is performed in each cell, and multiple cells are parallel processed by multi-cores on a GPU that can implement the massively threaded data-parallel tasks to obtain remarkable speedup ratio (comparing with CPU computation, the speedup ratio of GPU parallel computing is as high as 200 in a case of 100 cells with 10 000 simulation particles per cell). These accelerating approaches of PBMC are

  10. Stochastic Engine Final Report: Applying Markov Chain Monte Carlo Methods with Importance Sampling to Large-Scale Data-Driven Simulation

    SciTech Connect (OSTI)

    Glaser, R E; Johannesson, G; Sengupta, S; Kosovic, B; Carle, S; Franz, G A; Aines, R D; Nitao, J J; Hanley, W G; Ramirez, A L; Newmark, R L; Johnson, V M; Dyer, K M; Henderson, K A; Sugiyama, G A; Hickling, T L; Pasyanos, M E; Jones, D A; Grimm, R J; Levine, R A

    2004-03-11

    Accurate prediction of complex phenomena can be greatly enhanced through the use of data and observations to update simulations. The ability to create these data-driven simulations is limited by error and uncertainty in both the data and the simulation. The stochastic engine project addressed this problem through the development and application of a family of Markov Chain Monte Carlo methods utilizing importance sampling driven by forward simulators to minimize time spent search very large state spaces. The stochastic engine rapidly chooses among a very large number of hypothesized states and selects those that are consistent (within error) with all the information at hand. Predicted measurements from the simulator are used to estimate the likelihood of actual measurements, which in turn reduces the uncertainty in the original sample space via a conditional probability method called Bayesian inferencing. This highly efficient, staged Metropolis-type search algorithm allows us to address extremely complex problems and opens the door to solving many data-driven, nonlinear, multidimensional problems. A key challenge has been developing representation methods that integrate the local details of real data with the global physics of the simulations, enabling supercomputers to efficiently solve the problem. Development focused on large-scale problems, and on examining the mathematical robustness of the approach in diverse applications. Multiple data types were combined with large-scale simulations to evaluate systems with {approx}{sup 10}20,000 possible states (detecting underground leaks at the Hanford waste tanks). The probable uses of chemical process facilities were assessed using an evidence-tree representation and in-process updating. Other applications included contaminant flow paths at the Savannah River Site, locating structural flaws in buildings, improving models for seismic travel times systems used to monitor nuclear proliferation, characterizing the source

  11. Hydrogenation of Acetylene-Ethylene Mixtures over Pd and Pd-Ag Alloys: First-Principles Based Kinetic Monte Carlo Simulations

    SciTech Connect (OSTI)

    Mei, Donghai; Neurock, Matthew; Smith, C Michael

    2009-10-22

    The kinetics for the selective hydrogenation of acetylene-ethylene mixtures over model Pd(111) and bimetallic Pd-Ag alloy surfaces were examined using first principles based kinetic Monte Carlo (KMC) simulations to elucidate the effects of alloying as well as process conditions (temperature and hydrogen partial pressure). The mechanisms that control the selective and unselective routes which included hydrogenation, dehydrogenation and C-?C bond breaking pathways were analyzed using first-principle density functional theory (DFT) calculations. The results were used to construct an intrinsic kinetic database that was used in a variable time step kinetic Monte Carlo simulation to follow the kinetics and the molecular transformations in the selective hydrogenation of acetylene-ethylene feeds over Pd and Pd-Ag surfaces. The lateral interactions between coadsorbates that occur through-surface and through-space were estimated using DFT-parameterized bond order conservation and van der Waal interaction models respectively. The simulation results show that the rate of acetylene hydrogenation as well as the ethylene selectivity increase with temperature over both the Pd(111) and the Pd-Ag/Pd(111) alloy surfaces. The selective hydrogenation of acetylene to ethylene proceeds via the formation of a vinyl intermediate. The unselective formation of ethane is the result of the over-hydrogenation of ethylene as well as over-hydrogenation of vinyl to form ethylidene. Ethylidene further hydrogenates to form ethane and dehydrogenates to form ethylidyne. While ethylidyne is not reactive, it can block adsorption sites which limit the availability of hydrogen on the surface and thus act to enhance the selectivity. Alloying Ag into the Pd surface decreases the overall rated but increases the ethylene selectivity significantly by promoting the selective hydrogenation of vinyl to ethylene and concomitantly suppressing the unselective path involving the hydrogenation of vinyl to ethylidene

  12. In-plane magnetization behaviors in the Shastry-Sutherland system TbB{sub 4}: Monte Carlo simulation

    SciTech Connect (OSTI)

    Feng, J. J.; Li, W. C.; Qin, M. H. E-mail: liujm@nju.edu.cn; Xie, Y. L.; Yan, Z. B.; Liu, J.-M. E-mail: liujm@nju.edu.cn; Jia, X. T.

    2015-05-07

    The in-plane magnetization behaviors in TbB{sub 4} are theoretically studied using the frustrated classical XY model, including the exchange and biquadratic interactions, and the anisotropy energy. The magnetization curves at various temperatures are simulated, and the magnetic orders are uncovered by the tracking of the spin configurations. In addition, the effects of the in-plane anisotropy and biquadratic interaction on the magnetization curves are investigated in detail. The simulated results suggest that the magnetic anisotropy within the (001) plane owes to the complex interplay between these couplings, and the anisotropy term plays an important role.

  13. Communication: Water on hexagonal boron nitride from diffusion Monte Carlo

    SciTech Connect (OSTI)

    Al-Hamdani, Yasmine S.; Ma, Ming; Michaelides, Angelos; Alf, Dario; Lilienfeld, O. Anatole von

    2015-05-14

    Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water monomer on a periodic hexagonal boron nitride sheet, which yield a water monomer interaction energy of ?84 5 meV. We use the results to evaluate the performance of several widely used density functional theory (DFT) exchange correlation functionals and find that they all deviate substantially. Differences in interaction energies between different adsorption sites are however better reproduced by DFT.

  14. A Post-Monte-Carlo Sensitivity Analysis Code

    Energy Science and Technology Software Center (OSTI)

    2000-04-04

    SATOOL (Sensitivity Analysis TOOL) is a code for sensitivity analysis, following an uncertainity analysis with Monte Carlo simulations. Sensitivity analysis identifies those input variables, whose variance contributes dominatly to the variance in the output. This analysis can be used to reduce the variance in the output variables by redefining the "sensitive" variables with greater precision, i.e. with lower variance. The code identifies a group of sensitive variables, ranks them in the order of importance andmore » also quantifies the relative importance among the sensitive variables.« less

  15. Element Agglomeration Algebraic Multilevel Monte-Carlo Library

    Energy Science and Technology Software Center (OSTI)

    2015-02-19

    ElagMC is a parallel C++ library for Multilevel Monte Carlo simulations with algebraically constructed coarse spaces. ElagMC enables Multilevel variance reduction techniques in the context of general unstructured meshes by using the specialized element-based agglomeration techniques implemented in ELAG (the Element-Agglomeration Algebraic Multigrid and Upscaling Library developed by U. Villa and P. Vassilevski and currently under review for public release). The ElabMC library can support different type of deterministic problems, including mixed finite element discretizationsmore » of subsurface flow problems.« less

  16. Determination of the effective diffusivity of water in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations

    SciTech Connect (OSTI)

    Mermigkis, Panagiotis G.; Tsalikis, Dimitrios G.; Mavrantzas, Vlasis G.

    2015-10-28

    A kinetic Monte Carlo (kMC) simulation algorithm is developed for computing the effective diffusivity of water molecules in a poly(methyl methacrylate) (PMMA) matrix containing carbon nanotubes (CNTs) at several loadings. The simulations are conducted on a cubic lattice to the bonds of which rate constants are assigned governing the elementary jump events of water molecules from one lattice site to another. Lattice sites belonging to PMMA domains of the membrane are assigned different rates than lattice sites belonging to CNT domains. Values of these two rate constants are extracted from available numerical data for water diffusivity within a PMMA matrix and a CNT pre-computed on the basis of independent atomistic molecular dynamics simulations, which show that water diffusivity in CNTs is 3 orders of magnitude faster than in PMMA. Our discrete-space, continuum-time kMC simulation results for several PMMA-CNT nanocomposite membranes (characterized by different values of CNT length L and diameter D and by different loadings of the matrix in CNTs) demonstrate that the overall or effective diffusivity, D{sub eff}, of water in the entire polymeric membrane is of the same order of magnitude as its diffusivity in PMMA domains and increases only linearly with the concentration C (vol. %) in nanotubes. For a constant value of the concentration C, D{sub eff} is found to vary practically linearly also with the CNT aspect ratio L/D. The kMC data allow us to propose a simple bilinear expression for D{sub eff} as a function of C and L/D that can describe the numerical data for water mobility in the membrane extremely accurately. Additional simulations with two different CNT configurations (completely random versus aligned) show that CNT orientation in the polymeric matrix has only a minor effect on D{sub eff} (as long as CNTs do not fully penetrate the membrane). We have also extensively analyzed and quantified sublinear (anomalous) diffusive phenomena over small to moderate

  17. Monte Carlo Implementation Of Up- Or Down-Scattering Due To Collisions...

    Office of Scientific and Technical Information (OSTI)

    Monte Carlo Implementation Of Up- Or Down-Scattering Due To Collisions With Material At Finite Temperature Citation Details In-Document Search Title: Monte Carlo Implementation Of ...

  18. Recent advances and future prospects for Monte Carlo

    SciTech Connect (OSTI)

    Brown, Forrest B

    2010-01-01

    The history of Monte Carlo methods is closely linked to that of computers: The first known Monte Carlo program was written in 1947 for the ENIAC; a pre-release of the first Fortran compiler was used for Monte Carlo In 1957; Monte Carlo codes were adapted to vector computers in the 1980s, clusters and parallel computers in the 1990s, and teraflop systems in the 2000s. Recent advances include hierarchical parallelism, combining threaded calculations on multicore processors with message-passing among different nodes. With the advances In computmg, Monte Carlo codes have evolved with new capabilities and new ways of use. Production codes such as MCNP, MVP, MONK, TRIPOLI and SCALE are now 20-30 years old (or more) and are very rich in advanced featUres. The former 'method of last resort' has now become the first choice for many applications. Calculations are now routinely performed on office computers, not just on supercomputers. Current research and development efforts are investigating the use of Monte Carlo methods on FPGAs. GPUs, and many-core processors. Other far-reaching research is exploring ways to adapt Monte Carlo methods to future exaflop systems that may have 1M or more concurrent computational processes.

  19. SU-E-T-290: Secondary Dose Monitoring Using Scintillating Fibers in Proton Therapy of Prostate Cancer: A Geant4 Monte Carlo Simulation

    SciTech Connect (OSTI)

    Tesfamicael, B; Gueye, P; Lyons, D; Avery, S; Mahesh, M

    2014-06-01

    Purpose: To monitor the secondary dose distribution originating from a water phantom during proton therapy of prostate cancer using scintillating fibers. Methods: The Geant4 Monte Carlo toolkit version 9.6.p02 was used to simulate prostate cancer proton therapy based treatments. Two cases were studied. In the first case, 8 × 8 = 64 equally spaced fibers inside three 4 × 4 × 2.54 cmm{sup 3} DuPont™ Delrin blocks were used to monitor the emission of secondary particles in the transverse (left and right) and distal regions relative to the beam direction. In the second case, a scintillating block with a thickness of 2.54 cm and equal vertical and longitudinal dimensions as the water phantom was used. Geometrical cuts were used to extract the energy deposited in each fiber and the scintillating block. Results: The transverse dose distributions from secondary particles in both cases agree within <5% and with a very good symmetry. The energy deposited not only gradually increases as one moves from the peripheral row fibers towards the center of the block (aligned with the center of the prostate) but also decreases as one goes from the frontal to distal region of the block. The ratio of the doses from the prostate to the ones in the middle two rows of fibers showed a linear relationship with a slope (−3.55±2.26) × 10−5 MeV per treatment Gy. The distal detectors recorded a very small energy deposited due to water attenuation. Conclusion: With a good calibration and the ability to define a good correlation between the dose to the external fibers and the prostate, such fibers can be used for real time dose verification to the target.

  20. Path integral Monte Carlo simulations of H{sub 2} adsorbed to lithium-doped benzene: A model for hydrogen storage materials

    SciTech Connect (OSTI)

    Lindoy, Lachlan P.; Kolmann, Stephen J.; D’Arcy, Jordan H.; Jordan, Meredith J. T.; Crittenden, Deborah L.

    2015-11-21

    Finite temperature quantum and anharmonic effects are studied in H{sub 2}–Li{sup +}-benzene, a model hydrogen storage material, using path integral Monte Carlo (PIMC) simulations on an interpolated potential energy surface refined over the eight intermolecular degrees of freedom based upon M05-2X/6-311+G(2df,p) density functional theory calculations. Rigid-body PIMC simulations are performed at temperatures ranging from 77 K to 150 K, producing both quantum and classical probability density histograms describing the adsorbed H{sub 2}. Quantum effects broaden the histograms with respect to their classical analogues and increase the expectation values of the radial and angular polar coordinates describing the location of the center-of-mass of the H{sub 2} molecule. The rigid-body PIMC simulations also provide estimates of the change in internal energy, ΔU{sub ads}, and enthalpy, ΔH{sub ads}, for H{sub 2} adsorption onto Li{sup +}-benzene, as a function of temperature. These estimates indicate that quantum effects are important even at room temperature and classical results should be interpreted with caution. Our results also show that anharmonicity is more important in the calculation of U and H than coupling—coupling between the intermolecular degrees of freedom becomes less important as temperature increases whereas anharmonicity becomes more important. The most anharmonic motions in H{sub 2}–Li{sup +}-benzene are the “helicopter” and “ferris wheel” H{sub 2} rotations. Treating these motions as one-dimensional free and hindered rotors, respectively, provides simple corrections to standard harmonic oscillator, rigid rotor thermochemical expressions for internal energy and enthalpy that encapsulate the majority of the anharmonicity. At 150 K, our best rigid-body PIMC estimates for ΔU{sub ads} and ΔH{sub ads} are −13.3 ± 0.1 and −14.5 ± 0.1 kJ mol{sup −1}, respectively.

  1. Monte Carlo Hauser-Feshbach Calculations of Prompt Fission Neutrons...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: Monte Carlo Hauser-Feshbach Calculations of Prompt Fission Neutrons and Gamma Rays: Application to Thermal Neutron-Induced Fission Reactions on U-235 and Pu-239 ...

  2. Generalizing the self-healing diffusion Monte Carlo approach...

    Office of Scientific and Technical Information (OSTI)

    Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: A path for the optimization of low-energy many-body bases Citation Details In-Document Search ...

  3. Monte Carlo Hybrid Applied to Binary Stochastic Mixtures

    Energy Science and Technology Software Center (OSTI)

    2008-08-11

    The purpose of this set of codes isto use an inexpensive, approximate deterministic flux distribution to generate weight windows, wihich will then be used to bound particle weights for the Monte Carlo code run. The process is not automated; the user must run the deterministic code and use the output file as a command-line argument for the Monte Carlo code. Two sets of text input files are included as test problems/templates.

  4. Fast Monte Carlo for radiation therapy: the PEREGRINE Project (Conference)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    | SciTech Connect Fast Monte Carlo for radiation therapy: the PEREGRINE Project Citation Details In-Document Search Title: Fast Monte Carlo for radiation therapy: the PEREGRINE Project × You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of Scientific and Technical Information (OSTI) and is provided as a public service. Visit OSTI to utilize additional information resources in energy science and technology. A paper copy

  5. Multiscale MonteCarlo equilibration: Pure Yang-Mills theory

    SciTech Connect (OSTI)

    Endres, Michael G.; Brower, Richard C.; Orginos, Kostas; Detmold, William; Pochinsky, Andrew V.

    2015-12-29

    In this study, we present a multiscale thermalization algorithm for lattice gauge theory, which enables efficient parallel generation of uncorrelated gauge field configurations. The algorithm combines standard Monte Carlo techniques with ideas drawn from real space renormalization group and multigrid methods. We demonstrate the viability of the algorithm for pure Yang-Mills gauge theory for both heat bath and hybrid Monte Carlo evolution, and show that it ameliorates the problem of topological freezing up to controllable lattice spacing artifacts.

  6. Application of Monte Carlo Methods in Molecular Targeted Radionuclide Therapy

    SciTech Connect (OSTI)

    Hartmann Siantar, C; Descalle, M-A; DeNardo, G L; Nigg, D W

    2002-02-19

    Targeted radionuclide therapy promises to expand the role of radiation beyond the treatment of localized tumors. This novel form of therapy targets metastatic cancers by combining radioactive isotopes with tumor-seeking molecules such as monoclonal antibodies and custom-designed synthetic agents. Ultimately, like conventional radiotherapy, the effectiveness of targeted radionuclide therapy is limited by the maximum dose that can be given to a critical, normal tissue, such as bone marrow, kidneys, and lungs. Because radionuclide therapy relies on biological delivery of radiation, its optimization and characterization are necessarily different than for conventional radiation therapy. We have initiated the development of a new, Monte Carlo transport-based treatment planning system for molecular targeted radiation therapy as part of the MINERVA treatment planning system. This system calculates patient-specific radiation dose estimates using a set of computed tomography scans to describe the 3D patient anatomy, combined with 2D (planar image) and 3D (SPECT, or single photon emission computed tomography) to describe the time-dependent radiation source. The accuracy of such a dose calculation is limited primarily by the accuracy of the initial radiation source distribution, overlaid on the patient's anatomy. This presentation provides an overview of MINERVA functionality for molecular targeted radiation therapy, and describes early validation and implementation results of Monte Carlo simulations.

  7. Peelle's pertinent puzzle using the Monte Carlo technique

    SciTech Connect (OSTI)

    Kawano, Toshihiko; Talou, Patrick; Burr, Thomas; Pan, Feng

    2009-01-01

    We try to understand the long-standing problem of the Peelle's Pertinent Puzzle (PPP) using the Monte Carlo technique. We allow the probability density functions to be any kind of form to assume the impact of distribution, and obtain the least-squares solution directly from numerical simulations. We found that the standard least squares method gives the correct answer if a weighting function is properly provided. Results from numerical simulations show that the correct answer of PPP is 1.1 {+-} 0.25 if the common error is multiplicative. The thought-provoking answer of 0.88 is also correct, if the common error is additive, and if the error is proportional to the measured values. The least squares method correctly gives us the most probable case, where the additive component has a negative value. Finally, the standard method fails for PPP due to a distorted (non Gaussian) joint distribution.

  8. Monte Carlo simulation of a quantum noise limited ?erenkov detector based on air-spaced light guiding taper for megavoltage x-ray imaging

    SciTech Connect (OSTI)

    Teymurazyan, A.; Rowlands, J. A.; Thunder Bay Regional Research Institute , Thunder Bay P7A 7T1; Department of Radiation Oncology, University of Toronto, Toronto M5S 3E2 ; Pang, G.

    2014-04-15

    Purpose: Electronic Portal Imaging Devices (EPIDs) have been widely used in radiation therapy and are still needed on linear accelerators (Linacs) equipped with kilovoltage cone beam CT (kV-CBCT) or MRI systems. Our aim is to develop a new high quantum efficiency (QE) ?erenkov Portal Imaging Device (CPID) that is quantum noise limited at dose levels corresponding to a single Linac pulse. Methods: Recently a new concept of CPID for MV x-ray imaging in radiation therapy was introduced. It relies on ?erenkov effect for x-ray detection. The proposed design consisted of a matrix of optical fibers aligned with the incident x-rays and coupled to an active matrix flat panel imager (AMFPI) for image readout. A weakness of such design is that too few ?erenkov light photons reach the AMFPI for each incident x-ray and an AMFPI with an avalanche gain is required in order to overcome the readout noise for portal imaging application. In this work the authors propose to replace the optical fibers in the CPID with light guides without a cladding layer that are suspended in air. The air between the light guides takes on the role of the cladding layer found in a regular optical fiber. Since air has a significantly lower refractive index (?1 versus 1.38 in a typical cladding layer), a much superior light collection efficiency is achieved. Results: A Monte Carlo simulation of the new design has been conducted to investigate its feasibility. Detector quantities such as quantum efficiency (QE), spatial resolution (MTF), and frequency dependent detective quantum efficiency (DQE) have been evaluated. The detector signal and the quantum noise have been compared to the readout noise. Conclusions: Our studies show that the modified new CPID has a QE and DQE more than an order of magnitude greater than that of current clinical systems and yet a spatial resolution similar to that of current low-QE flat-panel based EPIDs. Furthermore it was demonstrated that the new CPID does not require an

  9. Brachytherapy structural shielding calculations using Monte Carlo generated, monoenergetic data

    SciTech Connect (OSTI)

    Zourari, K.; Peppa, V.; Papagiannis, P.; Ballester, Facundo; Siebert, Frank-Andr

    2014-04-15

    Purpose: To provide a method for calculating the transmission of any broad photon beam with a known energy spectrum in the range of 201090 keV, through concrete and lead, based on the superposition of corresponding monoenergetic data obtained from Monte Carlo simulation. Methods: MCNP5 was used to calculate broad photon beam transmission data through varying thickness of lead and concrete, for monoenergetic point sources of energy in the range pertinent to brachytherapy (201090 keV, in 10 keV intervals). The three parameter empirical model introduced byArcher et al. [Diagnostic x-ray shielding design based on an empirical model of photon attenuation, Health Phys. 44, 507517 (1983)] was used to describe the transmission curve for each of the 216 energy-material combinations. These three parameters, and hence the transmission curve, for any polyenergetic spectrum can then be obtained by superposition along the lines of Kharrati et al. [Monte Carlo simulation of x-ray buildup factors of lead and its applications in shielding of diagnostic x-ray facilities, Med. Phys. 34, 13981404 (2007)]. A simple program, incorporating a graphical user interface, was developed to facilitate the superposition of monoenergetic data, the graphical and tabular display of broad photon beam transmission curves, and the calculation of material thickness required for a given transmission from these curves. Results: Polyenergetic broad photon beam transmission curves of this work, calculated from the superposition of monoenergetic data, are compared to corresponding results in the literature. A good agreement is observed with results in the literature obtained from Monte Carlo simulations for the photon spectra emitted from bare point sources of various radionuclides. Differences are observed with corresponding results in the literature for x-ray spectra at various tube potentials, mainly due to the different broad beam conditions or x-ray spectra assumed. Conclusions: The data of

  10. Use of single scatter electron monte carlo transport for medical radiation sciences

    DOE Patents [OSTI]

    Svatos, Michelle M.

    2001-01-01

    The single scatter Monte Carlo code CREEP models precise microscopic interactions of electrons with matter to enhance physical understanding of radiation sciences. It is designed to simulate electrons in any medium, including materials important for biological studies. It simulates each interaction individually by sampling from a library which contains accurate information over a broad range of energies.

  11. Quantitative Monte Carlo-based holmium-166 SPECT reconstruction

    SciTech Connect (OSTI)

    Elschot, Mattijs; Smits, Maarten L. J.; Nijsen, Johannes F. W.; Lam, Marnix G. E. H.; Zonnenberg, Bernard A.; Bosch, Maurice A. A. J. van den; Jong, Hugo W. A. M. de; Viergever, Max A.

    2013-11-15

    Purpose: Quantitative imaging of the radionuclide distribution is of increasing interest for microsphere radioembolization (RE) of liver malignancies, to aid treatment planning and dosimetry. For this purpose, holmium-166 ({sup 166}Ho) microspheres have been developed, which can be visualized with a gamma camera. The objective of this work is to develop and evaluate a new reconstruction method for quantitative {sup 166}Ho SPECT, including Monte Carlo-based modeling of photon contributions from the full energy spectrum.Methods: A fast Monte Carlo (MC) simulator was developed for simulation of {sup 166}Ho projection images and incorporated in a statistical reconstruction algorithm (SPECT-fMC). Photon scatter and attenuation for all photons sampled from the full {sup 166}Ho energy spectrum were modeled during reconstruction by Monte Carlo simulations. The energy- and distance-dependent collimator-detector response was modeled using precalculated convolution kernels. Phantom experiments were performed to quantitatively evaluate image contrast, image noise, count errors, and activity recovery coefficients (ARCs) of SPECT-fMC in comparison with those of an energy window-based method for correction of down-scattered high-energy photons (SPECT-DSW) and a previously presented hybrid method that combines MC simulation of photopeak scatter with energy window-based estimation of down-scattered high-energy contributions (SPECT-ppMC+DSW). Additionally, the impact of SPECT-fMC on whole-body recovered activities (A{sup est}) and estimated radiation absorbed doses was evaluated using clinical SPECT data of six {sup 166}Ho RE patients.Results: At the same noise level, SPECT-fMC images showed substantially higher contrast than SPECT-DSW and SPECT-ppMC+DSW in spheres ≥17 mm in diameter. The count error was reduced from 29% (SPECT-DSW) and 25% (SPECT-ppMC+DSW) to 12% (SPECT-fMC). ARCs in five spherical volumes of 1.96–106.21 ml were improved from 32%–63% (SPECT-DSW) and 50%–80

  12. Investigation of the effects of cell model and subcellular location of gold nanoparticles on nuclear dose enhancement factors using Monte Carlo simulation

    SciTech Connect (OSTI)

    Cai, Zhongli; Chattopadhyay, Niladri; Kwon, Yongkyu Luke; Pignol, Jean-Philippe; Lechtman, Eli; Reilly, Raymond M.; Department of Medical Imaging, University of Toronto, Toronto, Ontario M5S 3E2; Toronto General Research Institute, University Health Network, Toronto, Ontario M5G 2C4

    2013-11-15

    Purpose: The authors aims were to model how various factors influence radiation dose enhancement by gold nanoparticles (AuNPs) and to propose a new modeling approach to the dose enhancement factor (DEF).Methods: The authors used Monte Carlo N-particle (MCNP 5) computer code to simulate photon and electron transport in cells. The authors modeled human breast cancer cells as a single cell, a monolayer, or a cluster of cells. Different numbers of 5, 30, or 50 nm AuNPs were placed in the extracellular space, on the cell surface, in the cytoplasm, or in the nucleus. Photon sources examined in the simulation included nine monoenergetic x-rays (10100 keV), an x-ray beam (100 kVp), and {sup 125}I and {sup 103}Pd brachytherapy seeds. Both nuclear and cellular dose enhancement factors (NDEFs, CDEFs) were calculated. The ability of these metrics to predict the experimental DEF based on the clonogenic survival of MDA-MB-361 human breast cancer cells exposed to AuNPs and x-rays were compared.Results: NDEFs show a strong dependence on photon energies with peaks at 15, 30/40, and 90 keV. Cell model and subcellular location of AuNPs influence the peak position and value of NDEF. NDEFs decrease in the order of AuNPs in the nucleus, cytoplasm, cell membrane, and extracellular space. NDEFs also decrease in the order of AuNPs in a cell cluster, monolayer, and single cell if the photon energy is larger than 20 keV. NDEFs depend linearly on the number of AuNPs per cell. Similar trends were observed for CDEFs. NDEFs using the monolayer cell model were more predictive than either single cell or cluster cell models of the DEFs experimentally derived from the clonogenic survival of cells cultured as a monolayer. The amount of AuNPs required to double the prescribed dose in terms of mg Au/g tissue decreases as the size of AuNPs increases, especially when AuNPs are in the nucleus and the cytoplasm. For 40 keV x-rays and a cluster of cells, to double the prescribed x-ray dose (NDEF = 2

  13. Advanced Mesh-Enabled Monte carlo capability for Multi-Physics Reactor Analysis

    SciTech Connect (OSTI)

    Wilson, Paul; Evans, Thomas; Tautges, Tim

    2012-12-24

    This project will accumulate high-precision fluxes throughout reactor geometry on a non- orthogonal grid of cells to support multi-physics coupling, in order to more accurately calculate parameters such as reactivity coefficients and to generate multi-group cross sections. This work will be based upon recent developments to incorporate advanced geometry and mesh capability in a modular Monte Carlo toolkit with computational science technology that is in use in related reactor simulation software development. Coupling this capability with production-scale Monte Carlo radiation transport codes can provide advanced and extensible test-beds for these developments. Continuous energy Monte Carlo methods are generally considered to be the most accurate computational tool for simulating radiation transport in complex geometries, particularly neutron transport in reactors. Nevertheless, there are several limitations for their use in reactor analysis. Most significantly, there is a trade-off between the fidelity of results in phase space, statistical accuracy, and the amount of computer time required for simulation. Consequently, to achieve an acceptable level of statistical convergence in high-fidelity results required for modern coupled multi-physics analysis, the required computer time makes Monte Carlo methods prohibitive for design iterations and detailed whole-core analysis. More subtly, the statistical uncertainty is typically not uniform throughout the domain, and the simulation quality is limited by the regions with the largest statistical uncertainty. In addition, the formulation of neutron scattering laws in continuous energy Monte Carlo methods makes it difficult to calculate adjoint neutron fluxes required to properly determine important reactivity parameters. Finally, most Monte Carlo codes available for reactor analysis have relied on orthogonal hexahedral grids for tallies that do not conform to the geometric boundaries and are thus generally not well

  14. Crossing the mesoscale no-mans land via parallel kinetic Monte Carlo.

    SciTech Connect (OSTI)

    Garcia Cardona, Cristina (San Diego State University); Webb, Edmund Blackburn, III; Wagner, Gregory John; Tikare, Veena; Holm, Elizabeth Ann; Plimpton, Steven James; Thompson, Aidan Patrick; Slepoy, Alexander (U. S. Department of Energy, NNSA); Zhou, Xiao Wang; Battaile, Corbett Chandler; Chandross, Michael Evan

    2009-10-01

    The kinetic Monte Carlo method and its variants are powerful tools for modeling materials at the mesoscale, meaning at length and time scales in between the atomic and continuum. We have completed a 3 year LDRD project with the goal of developing a parallel kinetic Monte Carlo capability and applying it to materials modeling problems of interest to Sandia. In this report we give an overview of the methods and algorithms developed, and describe our new open-source code called SPPARKS, for Stochastic Parallel PARticle Kinetic Simulator. We also highlight the development of several Monte Carlo models in SPPARKS for specific materials modeling applications, including grain growth, bubble formation, diffusion in nanoporous materials, defect formation in erbium hydrides, and surface growth and evolution.

  15. Bayesian Monte Carlo Method for Nuclear Data Evaluation

    SciTech Connect (OSTI)

    Koning, A.J.

    2015-01-15

    A Bayesian Monte Carlo method is outlined which allows a systematic evaluation of nuclear reactions using TALYS. The result will be either an EXFOR-weighted covariance matrix or a collection of random files, each accompanied by an experiment based weight.

  16. Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; Mozyrsky, Dmitry

    2015-07-07

    Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficientmore » as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.« less

  17. Ensemble bayesian model averaging using markov chain Monte Carlo sampling

    SciTech Connect (OSTI)

    Vrugt, Jasper A; Diks, Cees G H; Clark, Martyn P

    2008-01-01

    Bayesian model averaging (BMA) has recently been proposed as a statistical method to calibrate forecast ensembles from numerical weather models. Successful implementation of BMA however, requires accurate estimates of the weights and variances of the individual competing models in the ensemble. In their seminal paper (Raftery etal. Mon Weather Rev 133: 1155-1174, 2(05)) has recommended the Expectation-Maximization (EM) algorithm for BMA model training, even though global convergence of this algorithm cannot be guaranteed. In this paper, we compare the performance of the EM algorithm and the recently developed Differential Evolution Adaptive Metropolis (DREAM) Markov Chain Monte Carlo (MCMC) algorithm for estimating the BMA weights and variances. Simulation experiments using 48-hour ensemble data of surface temperature and multi-model stream-flow forecasts show that both methods produce similar results, and that their performance is unaffected by the length of the training data set. However, MCMC simulation with DREAM is capable of efficiently handling a wide variety of BMA predictive distributions, and provides useful information about the uncertainty associated with the estimated BMA weights and variances.

  18. Non-adiabatic molecular dynamics by accelerated semiclassical Monte Carlo

    SciTech Connect (OSTI)

    White, Alexander J.; Gorshkov, Vyacheslav N.; Tretiak, Sergei; Mozyrsky, Dmitry

    2015-07-07

    Non-adiabatic dynamics, where systems non-radiatively transition between electronic states, plays a crucial role in many photo-physical processes, such as fluorescence, phosphorescence, and photoisomerization. Methods for the simulation of non-adiabatic dynamics are typically either numerically impractical, highly complex, or based on approximations which can result in failure for even simple systems. Recently, the Semiclassical Monte Carlo (SCMC) approach was developed in an attempt to combine the accuracy of rigorous semiclassical methods with the efficiency and simplicity of widely used surface hopping methods. However, while SCMC was found to be more efficient than other semiclassical methods, it is not yet as efficient as is needed to be used for large molecular systems. Here, we have developed two new methods: the accelerated-SCMC and the accelerated-SCMC with re-Gaussianization, which reduce the cost of the SCMC algorithm up to two orders of magnitude for certain systems. In many cases shown here, the new procedures are nearly as efficient as the commonly used surface hopping schemes, with little to no loss of accuracy. This implies that these modified SCMC algorithms will be of practical numerical solutions for simulating non-adiabatic dynamics in realistic molecular systems.

  19. Quantum Monte Carlo for electronic structure: Recent developments and applications

    SciTech Connect (OSTI)

    Rodriquez, M. M.S.

    1995-04-01

    Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function`s nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C{sub 2}H and C{sub 2}H{sub 2}. The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included.

  20. DOE Science Showcase - Monte Carlo Methods | OSTI, US Dept of Energy Office

    Office of Scientific and Technical Information (OSTI)

    of Scientific and Technical Information Monte Carlo Methods Monte Carlo calculation methods are algorithms for solving various kinds of computational problems by using (pseudo)random numbers. Developed in the 1940s during the Manhattan Project, the Monte Carlo method signified a radical change in how scientists solved problems. Learn about the ways these methods are used in DOE's research endeavors today in "Monte Carlo Methods" by Dr. William Watson, Physicist, OSTI staff. Image

  1. Quantum Monte Carlo Calculations Applied to Magnetic Molecules

    SciTech Connect (OSTI)

    Larry Engelhardt

    2006-08-09

    We have calculated the equilibrium thermodynamic properties of Heisenberg spin systems using a quantum Monte Carlo (QMC) method. We have used some of these systems as models to describe recently synthesized magnetic molecules, and-upon comparing the results of these calculations with experimental data-have obtained accurate estimates for the basic parameters of these models. We have also performed calculations for other systems that are of more general interest, being relevant both for existing experimental data and for future experiments. Utilizing the concept of importance sampling, these calculations can be carried out in an arbitrarily large quantum Hilbert space, while still avoiding any approximations that would introduce systematic errors. The only errors are statistical in nature, and as such, their magnitudes are accurately estimated during the course of a simulation. Frustrated spin systems present a major challenge to the QMC method, nevertheless, in many instances progress can be made. In this chapter, the field of magnetic molecules is introduced, paying particular attention to the characteristics that distinguish magnetic molecules from other systems that are studied in condensed matter physics. We briefly outline the typical path by which we learn about magnetic molecules, which requires a close relationship between experiments and theoretical calculations. The typical experiments are introduced here, while the theoretical methods are discussed in the next chapter. Each of these theoretical methods has a considerable limitation, also described in Chapter 2, which together serve to motivate the present work. As is shown throughout the later chapters, the present QMC method is often able to provide useful information where other methods fail. In Chapter 3, the use of Monte Carlo methods in statistical physics is reviewed, building up the fundamental ideas that are necessary in order to understand the method that has been used in this work. With these

  2. High order Chin actions in path integral Monte Carlo

    SciTech Connect (OSTI)

    Sakkos, K.; Casulleras, J.; Boronat, J.

    2009-05-28

    High order actions proposed by Chin have been used for the first time in path integral Monte Carlo simulations. Contrary to the Takahashi-Imada action, which is accurate to the fourth order only for the trace, the Chin action is fully fourth order, with the additional advantage that the leading fourth-order error coefficients are finely tunable. By optimizing two free parameters entering in the new action, we show that the time step error dependence achieved is best fitted with a sixth order law. The computational effort per bead is increased but the total number of beads is greatly reduced and the efficiency improvement with respect to the primitive approximation is approximately a factor of 10. The Chin action is tested in a one-dimensional harmonic oscillator, a H{sub 2} drop, and bulk liquid {sup 4}He. In all cases a sixth-order law is obtained with values of the number of beads that compare well with the pair action approximation in the stringent test of superfluid {sup 4}He.

  3. Reduced Variance for Material Sources in Implicit Monte Carlo

    SciTech Connect (OSTI)

    Urbatsch, Todd J.

    2012-06-25

    Implicit Monte Carlo (IMC), a time-implicit method due to Fleck and Cummings, is used for simulating supernovae and inertial confinement fusion (ICF) systems where x-rays tightly and nonlinearly interact with hot material. The IMC algorithm represents absorption and emission within a timestep as an effective scatter. Similarly, the IMC time-implicitness splits off a portion of a material source directly into the radiation field. We have found that some of our variance reduction and particle management schemes will allow large variances in the presence of small, but important, material sources, as in the case of ICF hot electron preheat sources. We propose a modification of our implementation of the IMC method in the Jayenne IMC Project. Instead of battling the sampling issues associated with a small source, we bypass the IMC implicitness altogether and simply deterministically update the material state with the material source if the temperature of the spatial cell is below a user-specified cutoff. We describe the modified method and present results on a test problem that show the elimination of variance for small sources.

  4. Monte Carlo analysis of localization errors in magnetoencephalography

    SciTech Connect (OSTI)

    Medvick, P.A.; Lewis, P.S.; Aine, C.; Flynn, E.R.

    1989-01-01

    In magnetoencephalography (MEG), the magnetic fields created by electrical activity in the brain are measured on the surface of the skull. To determine the location of the activity, the measured field is fit to an assumed source generator model, such as a current dipole, by minimizing chi-square. For current dipoles and other nonlinear source models, the fit is performed by an iterative least squares procedure such as the Levenberg-Marquardt algorithm. Once the fit has been computed, analysis of the resulting value of chi-square can determine whether the assumed source model is adequate to account for the measurements. If the source model is adequate, then the effect of measurement error on the fitted model parameters must be analyzed. Although these kinds of simulation studies can provide a rough idea of the effect that measurement error can be expected to have on source localization, they cannot provide detailed enough information to determine the effects that the errors in a particular measurement situation will produce. In this work, we introduce and describe the use of Monte Carlo-based techniques to analyze model fitting errors for real data. Given the details of the measurement setup and a statistical description of the measurement errors, these techniques determine the effects the errors have on the fitted model parameters. The effects can then be summarized in various ways such as parameter variances/covariances or multidimensional confidence regions. 8 refs., 3 figs.

  5. Monte Carlo Nucleon Meson Transport Code System.

    Energy Science and Technology Software Center (OSTI)

    2000-11-17

    Version 00 NMTC/JAERI97 is an upgraded version of the code system NMTC/JAERI, which was developed in 1982 at JAERI and is based on the CCC-161/NMTC code system. NMTC/JAERI97 simulates high energy nuclear reactions and nucleon-meson transport processes.

  6. The Monte Carlo Independent Column Approximation Model Intercomparison

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Project (McMIP) The Monte Carlo Independent Column Approximation Model Intercomparison Project (McMIP) Barker, Howard Meteorological Service of Canada Cole, Jason Meteorological Service of Canada Raisanen, Petri Finnish Meteorological Institute Pincus, Robert NOAA-CIRES Climate Diagnostics Center Morcrette, Jean-Jacques European Centre for Medium-Range Weather Forecasts Li, Jiangnan Canadian Center for Climate Modelling Stephens, Graeme Colorado State University Vaillancourt, Paul

  7. Quantum Monte Carlo Calculations in Nuclear Theory | Argonne Leadership

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Computing Facility Blue Gene/Q scaling This figure shows Blue Gene/Q scaling with respect to increasing number of nodes for calculations of the first isospin-1 state of $^{12}$C. The good multinode scaling is a result of the ADLB library. Quantum Monte Carlo Calculations in Nuclear Theory PI Name: Steven Pieper PI Email: spieper@anl.gov Institution: Argonne National Laboratory Allocation Program: ESP Year: 2015 Research Domain: Physics Tier 2 Code Development Project Numerical

  8. Calculations of pair production by Monte Carlo methods

    SciTech Connect (OSTI)

    Bottcher, C.; Strayer, M.R.

    1991-01-01

    We describe some of the technical design issues associated with the production of particle-antiparticle pairs in very large accelerators. To answer these questions requires extensive calculation of Feynman diagrams, in effect multi-dimensional integrals, which we evaluate by Monte Carlo methods on a variety of supercomputers. We present some portable algorithms for generating random numbers on vector and parallel architecture machines. 12 refs., 14 figs.

  9. Monte Carlo calculations for r-process nucleosynthesis

    SciTech Connect (OSTI)

    Mumpower, Matthew Ryan

    2015-11-12

    A Monte Carlo framework is developed for exploring the impact of nuclear model uncertainties on the formation of the heavy elements. Mass measurements tightly constrain the macroscopic sector of FRDM2012. For r-process nucleosynthesis, it is necessary to understand the microscopic physics of the nuclear model employed. A combined approach of measurements and a deeper understanding of the microphysics is thus warranted to elucidate the site of the r-process.

  10. Distributed Monte Carlo production for D0

    SciTech Connect (OSTI)

    Snow, Joel; /Langston U.

    2010-01-01

    The D0 collaboration uses a variety of resources on four continents to pursue a strategy of flexibility and automation in the generation of simulation data. This strategy provides a resilient and opportunistic system which ensures an adequate and timely supply of simulation data to support D0's physics analyses. A mixture of facilities, dedicated and opportunistic, specialized and generic, large and small, grid job enabled and not, are used to provide a production system that has adapted to newly developing technologies. This strategy has increased the event production rate by a factor of seven and the data production rate by a factor of ten in the last three years despite diminishing manpower. Common to all production facilities is the SAM (Sequential Access to Metadata) data-grid. Job submission to the grid uses SAMGrid middleware which may forward jobs to the OSG, the WLCG, or native SAMGrid sites. The distributed computing and data handling system used by D0 will be described and the results of MC production since the deployment of grid technologies will be presented.

  11. SU-E-I-02: A Framework to Perform Batch Simulations of Computational Voxel Phantoms to Study Organ Doses in Computed Tomography Using a Commercial Monte Carlo Software Package

    SciTech Connect (OSTI)

    Bujila, R; Nowik, P; Poludniowski, G

    2014-06-01

    Purpose: ImpactMC (CT Imaging, Erlangen, Germany) is a Monte Carlo (MC) software package that offers a GPU enabled, user definable and validated method for 3D dose distribution calculations for radiography and Computed Tomography (CT). ImpactMC, in and of itself, offers limited capabilities to perform batch simulations. The aim of this work was to develop a framework for the batch simulation of absorbed organ dose distributions from CT scans of computational voxel phantoms. Methods: The ICRP 110 adult Reference Male and Reference Female computational voxel phantoms were formatted into compatible input volumes for MC simulations. A Matlab (The MathWorks Inc., Natick, MA) script was written to loop through a user defined set of simulation parameters and 1) generate input files required for the simulation, 2) start the MC simulation, 3) segment the absorbed dose for organs in the simulated dose volume and 4) transfer the organ doses to a database. A demonstration of the framework is made where the glandular breast dose to the adult Reference Female phantom, for a typical Chest CT examination, is investigated. Results: A batch of 48 contiguous simulations was performed with variations in the total collimation and spiral pitch. The demonstration of the framework showed that the glandular dose to the right and left breast will vary depending on the start angle of rotation, total collimation and spiral pitch. Conclusion: The developed framework provides a robust and efficient approach to performing a large number of user defined MC simulations with computational voxel phantoms in CT (minimal user interaction). The resulting organ doses from each simulation can be accessed through a database which greatly increases the ease of analyzing the resulting organ doses. The framework developed in this work provides a valuable resource when investigating different dose optimization strategies in CT.

  12. SU-E-J-144: Low Activity Studies of Carbon 11 Activation Via GATE Monte Carlo

    SciTech Connect (OSTI)

    Elmekawy, A; Ewell, L; Butuceanu, C; Qu, L

    2015-06-15

    Purpose: To investigate the behavior of a Monte Carlo simulation code with low levels of activity (∼1,000Bq). Such activity levels are expected from phantoms and patients activated via a proton therapy beam. Methods: Three different ranges for a therapeutic proton radiation beam were examined in a Monte Carlo simulation code: 13.5, 17.0 and 21.0cm. For each range, the decay of an equivalent length{sup 11}C source and additional sources of length plus or minus one cm was studied in a benchmark PET simulation for activities of 1000, 2000 and 3000Bq. The ranges were chosen to coincide with a previous activation study, and the activities were chosen to coincide with the approximate level of isotope creation expected in a phantom or patient irradiated by a therapeutic proton beam. The GATE 7.0 simulation was completed on a cluster node, running Scientific Linux Carbon 6 (Red Hat©). The resulting Monte Carlo data were investigated with the ROOT (CERN) analysis tool. The half-life of{sup 11}C was extracted via a histogram fit to the number of simulated PET events vs. time. Results: The average slope of the deviation of the extracted carbon half life from the expected/nominal value vs. activity showed a generally positive value. This was unexpected, as the deviation should, in principal, decrease with increased activity and lower statistical uncertainty. Conclusion: For activity levels on the order of 1,000Bq, the behavior of a benchmark PET test was somewhat unexpected. It is important to be aware of the limitations of low activity PET images, and low activity Monte Carlo simulations. This work was funded in part by the Philips corporation.

  13. Characteristics of miniature electronic brachytherapy x-ray sources based on TG-43U1 formalism using Monte Carlo simulation techniques

    SciTech Connect (OSTI)

    Safigholi, Habib; Faghihi, Reza; Jashni, Somaye Karimi; Meigooni, Ali S.

    2012-04-15

    Purpose: The goal of this study is to determine a method for Monte Carlo (MC) characterization of the miniature electronic brachytherapy x-ray sources (MEBXS) and to set dosimetric parameters according to TG-43U1 formalism. TG-43U1 parameters were used to get optimal designs of MEBXS. Parameters that affect the dose distribution such as anode shapes, target thickness, target angles, and electron beam source characteristics were evaluated. Optimized MEBXS designs were obtained and used to determine radial dose functions and 2D anisotropy functions in the electron energy range of 25-80 keV. Methods: Tungsten anode material was considered in two different geometries, hemispherical and conical-hemisphere. These configurations were analyzed by the 4C MC code with several different optimization techniques. The first optimization compared target thickness layers versus electron energy. These optimized thicknesses were compared with published results by Ihsan et al.[Nucl. Instrum. Methods Phys. Res. B 264, 371-377 (2007)]. The second optimization evaluated electron source characteristics by changing the cathode shapes and electron energies. Electron sources studied included; (1) point sources, (2) uniform cylinders, and (3) nonuniform cylindrical shell geometries. The third optimization was used to assess the apex angle of the conical-hemisphere target. The goal of these optimizations was to produce 2D-dose anisotropy functions closer to unity. An overall optimized MEBXS was developed from this analysis. The results obtained from this model were compared to known characteristics of HDR {sup 125}I, LDR {sup 103}Pd, and Xoft Axxent electronic brachytherapy source (XAEBS) [Med. Phys. 33, 4020-4032 (2006)]. Results: The optimized anode thicknesses as a function of electron energy is fitted by the linear equation Y ({mu}m) = 0.0459X (keV)-0.7342. The optimized electron source geometry is obtained for a disk-shaped parallel beam (uniform cylinder) with 0.9 mm radius. The TG-43

  14. Monte Carlo and analytical model predictions of leakage neutron exposures from passively scattered proton therapy

    SciTech Connect (OSTI)

    Prez-Andjar, Anglica [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 (United States)] [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 (United States); Zhang, Rui; Newhauser, Wayne [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 and The University of Texas Graduate School of Biomedical Sciences at Houston, 6767 Bertner Avenue, Houston, Texas 77030 (United States)] [Department of Radiation Physics, Unit 1202, The University of Texas MD Anderson Cancer Center, 1515 Holcombe Boulevard, Houston, Texas 77030 and The University of Texas Graduate School of Biomedical Sciences at Houston, 6767 Bertner Avenue, Houston, Texas 77030 (United States)

    2013-12-15

    Purpose: Stray neutron radiation is of concern after radiation therapy, especially in children, because of the high risk it might carry for secondary cancers. Several previous studies predicted the stray neutron exposure from proton therapy, mostly using Monte Carlo simulations. Promising attempts to develop analytical models have also been reported, but these were limited to only a few proton beam energies. The purpose of this study was to develop an analytical model to predict leakage neutron equivalent dose from passively scattered proton beams in the 100-250-MeV interval.Methods: To develop and validate the analytical model, the authors used values of equivalent dose per therapeutic absorbed dose (H/D) predicted with Monte Carlo simulations. The authors also characterized the behavior of the mean neutron radiation-weighting factor, w{sub R}, as a function of depth in a water phantom and distance from the beam central axis.Results: The simulated and analytical predictions agreed well. On average, the percentage difference between the analytical model and the Monte Carlo simulations was 10% for the energies and positions studied. The authors found that w{sub R} was highest at the shallowest depth and decreased with depth until around 10 cm, where it started to increase slowly with depth. This was consistent among all energies.Conclusion: Simple analytical methods are promising alternatives to complex and slow Monte Carlo simulations to predict H/D values. The authors' results also provide improved understanding of the behavior of w{sub R} which strongly depends on depth, but is nearly independent of lateral distance from the beam central axis.

  15. Non-covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    | Argonne Leadership Computing Facility DFT A snapshot of a liquid water simulation performed with DFT, and a box including 64 molecules. By performing benchmark QMC calculations on snapshots of this type, researchers are able to ascertain DFT errors. Credit: Dario Alfè, University College London Non-covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo PI Name: Dario Alfè PI Email: d.alfe@ucl.ac.uk Institution: University College London Allocation Program: INCITE

  16. Fully Differential Monte-Carlo Generator Dedicated to TMDs and Bessel-Weighted Asymmetries

    SciTech Connect (OSTI)

    Aghasyan, Mher M.; Avakian, Harut A.

    2013-10-01

    We present studies of double longitudinal spin asymmetries in semi-inclusive deep inelastic scattering using a new dedicated Monte Carlo generator, which includes quark intrinsic transverse momentum within the generalized parton model based on the fully differential cross section for the process. Additionally, we apply Bessel-weighting to the simulated events to extract transverse momentum dependent parton distribution functions and also discuss possible uncertainties due to kinematic correlation effects.

  17. Properties of reactive oxygen species by quantum Monte Carlo

    SciTech Connect (OSTI)

    Zen, Andrea; Trout, Bernhardt L.; Guidoni, Leonardo

    2014-07-07

    The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of chemistry, biology, and atmospheric science. Nevertheless, the electronic structure of such species is a challenge for ab initio computational approaches because of the difficulties to correctly describe the statical and dynamical correlation effects in presence of one or more unpaired electrons. Only the highest-level quantum chemical approaches can yield reliable characterizations of their molecular properties, such as binding energies, equilibrium structures, molecular vibrations, charge distribution, and polarizabilities. In this work we use the variational Monte Carlo (VMC) and the lattice regularized Monte Carlo (LRDMC) methods to investigate the equilibrium geometries and molecular properties of oxygen and oxygen reactive species. Quantum Monte Carlo methods are used in combination with the Jastrow Antisymmetrized Geminal Power (JAGP) wave function ansatz, which has been recently shown to effectively describe the statical and dynamical correlation of different molecular systems. In particular, we have studied the oxygen molecule, the superoxide anion, the nitric oxide radical and anion, the hydroxyl and hydroperoxyl radicals and their corresponding anions, and the hydrotrioxyl radical. Overall, the methodology was able to correctly describe the geometrical and electronic properties of these systems, through compact but fully-optimised basis sets and with a computational cost which scales as N{sup 3} ? N{sup 4}, where N is the number of electrons. This work is therefore opening the way to the accurate study of the energetics and of the reactivity of large and complex oxygen species by first principles.

  18. Coupled Monte Carlo neutronics and thermal hydraulics for power reactors

    SciTech Connect (OSTI)

    Bernnat, W.; Buck, M.; Mattes, M.; Zwermann, W.; Pasichnyk, I.; Velkov, K.

    2012-07-01

    The availability of high performance computing resources enables more and more the use of detailed Monte Carlo models even for full core power reactors. The detailed structure of the core can be described by lattices, modeled by so-called repeated structures e.g. in Monte Carlo codes such as MCNP5 or MCNPX. For cores with mainly uniform material compositions, fuel and moderator temperatures, there is no problem in constructing core models. However, when the material composition and the temperatures vary strongly a huge number of different material cells must be described which complicate the input and in many cases exceed code or memory limits. The second problem arises with the preparation of corresponding temperature dependent cross sections and thermal scattering laws. Only if these problems can be solved, a realistic coupling of Monte Carlo neutronics with an appropriate thermal-hydraulics model is possible. In this paper a method for the treatment of detailed material and temperature distributions in MCNP5 is described based on user-specified internal functions which assign distinct elements of the core cells to material specifications (e.g. water density) and temperatures from a thermal-hydraulics code. The core grid itself can be described with a uniform material specification. The temperature dependency of cross sections and thermal neutron scattering laws is taken into account by interpolation, requiring only a limited number of data sets generated for different temperatures. Applications will be shown for the stationary part of the Purdue PWR benchmark using ATHLET for thermal- hydraulics and for a generic Modular High Temperature reactor using THERMIX for thermal- hydraulics. (authors)

  19. The Metropolis Monte Carlo method with CUDA enabled Graphic Processing Units

    SciTech Connect (OSTI)

    Hall, Clifford; School of Physics, Astronomy, and Computational Sciences, George Mason University, 4400 University Dr., Fairfax, VA 22030 ; Ji, Weixiao; Blaisten-Barojas, Estela; School of Physics, Astronomy, and Computational Sciences, George Mason University, 4400 University Dr., Fairfax, VA 22030

    2014-02-01

    We present a CPU–GPU system for runtime acceleration of large molecular simulations using GPU computation and memory swaps. The memory architecture of the GPU can be used both as container for simulation data stored on the graphics card and as floating-point code target, providing an effective means for the manipulation of atomistic or molecular data on the GPU. To fully take advantage of this mechanism, efficient GPU realizations of algorithms used to perform atomistic and molecular simulations are essential. Our system implements a versatile molecular engine, including inter-molecule interactions and orientational variables for performing the Metropolis Monte Carlo (MMC) algorithm, which is one type of Markov chain Monte Carlo. By combining memory objects with floating-point code fragments we have implemented an MMC parallel engine that entirely avoids the communication time of molecular data at runtime. Our runtime acceleration system is a forerunner of a new class of CPU–GPU algorithms exploiting memory concepts combined with threading for avoiding bus bandwidth and communication. The testbed molecular system used here is a condensed phase system of oligopyrrole chains. A benchmark shows a size scaling speedup of 60 for systems with 210,000 pyrrole monomers. Our implementation can easily be combined with MPI to connect in parallel several CPU–GPU duets. -- Highlights: •We parallelize the Metropolis Monte Carlo (MMC) algorithm on one CPU—GPU duet. •The Adaptive Tempering Monte Carlo employs MMC and profits from this CPU—GPU implementation. •Our benchmark shows a size scaling-up speedup of 62 for systems with 225,000 particles. •The testbed involves a polymeric system of oligopyrroles in the condensed phase. •The CPU—GPU parallelization includes dipole—dipole and Mie—Jones classic potentials.

  20. Optimization of Gutzwiller wave functions in quantum Monte Carlo

    SciTech Connect (OSTI)

    Koch, E.; Gunnarsson, O.; Martin, R.M.

    1999-06-01

    Gutzwiller functions are popular variational wave functions for correlated electrons in Hubbard models. Following the variational principle, we are interested in the Gutzwiller parameters that minimize, e.g., the expectation value of the energy. Rewriting the expectation value as a rational function in the Gutzwiller parameters, we find a very efficient way for performing that minimization. The method can be used to optimize general Gutzwiller-type wave functions both in variational and in fixed-node diffusion Monte Carlo. {copyright} {ital 1999} {ital The American Physical Society}

  1. Photons, Electrons and Positrons Transport in 3D by Monte Carlo Techniques

    Energy Science and Technology Software Center (OSTI)

    2014-12-01

    Version 04 FOTELP-2014 is a new compact general purpose version of the previous FOTELP-2K6 code designed to simulate the transport of photons, electrons and positrons through three-dimensional material and sources geometry by Monte Carlo techniques, using subroutine package PENGEOM from the PENELOPE code under Linux-based and Windows OS. This new version includes routine ELMAG for electron and positron transport simulation in electric and magnetic fields, RESUME option and routine TIMER for obtaining starting random numbermore » and for measuring the time of simulation.« less

  2. Study on in situ calibration for neutron flux monitor in the Large Helical Device based on Monte Carlo calculations

    SciTech Connect (OSTI)

    Nakano, Y. Yamazaki, A.; Watanabe, K.; Uritani, A.; Ogawa, K.; Isobe, M.

    2014-11-15

    Neutron monitoring is important to manage safety of fusion experiment facilities because neutrons are generated in fusion reactions. Monte Carlo simulations play an important role in evaluating the influence of neutron scattering from various structures and correcting differences between deuterium plasma experiments and in situ calibration experiments. We evaluated these influences based on differences between the both experiments at Large Helical Device using Monte Carlo simulation code MCNP5. A difference between the both experiments in absolute detection efficiency of the fission chamber between O-ports is estimated to be the biggest of all monitors. We additionally evaluated correction coefficients for some neutron monitors.

  3. Automatic mesh adaptivity for hybrid Monte Carlo/deterministic neutronics modeling of difficult shielding problems

    SciTech Connect (OSTI)

    Ibrahim, Ahmad M.; Wilson, Paul P.H.; Sawan, Mohamed E.; Mosher, Scott W.; Peplow, Douglas E.; Wagner, John C.; Evans, Thomas M.; Grove, Robert E.

    2015-06-30

    The CADIS and FW-CADIS hybrid Monte Carlo/deterministic techniques dramatically increase the efficiency of neutronics modeling, but their use in the accurate design analysis of very large and geometrically complex nuclear systems has been limited by the large number of processors and memory requirements for their preliminary deterministic calculations and final Monte Carlo calculation. Three mesh adaptivity algorithms were developed to reduce the memory requirements of CADIS and FW-CADIS without sacrificing their efficiency improvement. First, a macromaterial approach enhances the fidelity of the deterministic models without changing the mesh. Second, a deterministic mesh refinement algorithm generates meshes that capture as much geometric detail as possible without exceeding a specified maximum number of mesh elements. Finally, a weight window coarsening algorithm decouples the weight window mesh and energy bins from the mesh and energy group structure of the deterministic calculations in order to remove the memory constraint of the weight window map from the deterministic mesh resolution. The three algorithms were used to enhance an FW-CADIS calculation of the prompt dose rate throughout the ITER experimental facility. Using these algorithms resulted in a 23.3% increase in the number of mesh tally elements in which the dose rates were calculated in a 10-day Monte Carlo calculation and, additionally, increased the efficiency of the Monte Carlo simulation by a factor of at least 3.4. The three algorithms enabled this difficult calculation to be accurately solved using an FW-CADIS simulation on a regular computer cluster, eliminating the need for a world-class super computer.

  4. Automatic mesh adaptivity for hybrid Monte Carlo/deterministic neutronics modeling of difficult shielding problems

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ibrahim, Ahmad M.; Wilson, Paul P.H.; Sawan, Mohamed E.; Mosher, Scott W.; Peplow, Douglas E.; Wagner, John C.; Evans, Thomas M.; Grove, Robert E.

    2015-06-30

    The CADIS and FW-CADIS hybrid Monte Carlo/deterministic techniques dramatically increase the efficiency of neutronics modeling, but their use in the accurate design analysis of very large and geometrically complex nuclear systems has been limited by the large number of processors and memory requirements for their preliminary deterministic calculations and final Monte Carlo calculation. Three mesh adaptivity algorithms were developed to reduce the memory requirements of CADIS and FW-CADIS without sacrificing their efficiency improvement. First, a macromaterial approach enhances the fidelity of the deterministic models without changing the mesh. Second, a deterministic mesh refinement algorithm generates meshes that capture as muchmore » geometric detail as possible without exceeding a specified maximum number of mesh elements. Finally, a weight window coarsening algorithm decouples the weight window mesh and energy bins from the mesh and energy group structure of the deterministic calculations in order to remove the memory constraint of the weight window map from the deterministic mesh resolution. The three algorithms were used to enhance an FW-CADIS calculation of the prompt dose rate throughout the ITER experimental facility. Using these algorithms resulted in a 23.3% increase in the number of mesh tally elements in which the dose rates were calculated in a 10-day Monte Carlo calculation and, additionally, increased the efficiency of the Monte Carlo simulation by a factor of at least 3.4. The three algorithms enabled this difficult calculation to be accurately solved using an FW-CADIS simulation on a regular computer cluster, eliminating the need for a world-class super computer.« less

  5. A Hybrid Monte Carlo-Deterministic Method for Global Binary Stochastic Medium Transport Problems

    SciTech Connect (OSTI)

    Keady, K P; Brantley, P

    2010-03-04

    Global deep-penetration transport problems are difficult to solve using traditional Monte Carlo techniques. In these problems, the scalar flux distribution is desired at all points in the spatial domain (global nature), and the scalar flux typically drops by several orders of magnitude across the problem (deep-penetration nature). As a result, few particle histories may reach certain regions of the domain, producing a relatively large variance in tallies in those regions. Implicit capture (also known as survival biasing or absorption suppression) can be used to increase the efficiency of the Monte Carlo transport algorithm to some degree. A hybrid Monte Carlo-deterministic technique has previously been developed by Cooper and Larsen to reduce variance in global problems by distributing particles more evenly throughout the spatial domain. This hybrid method uses an approximate deterministic estimate of the forward scalar flux distribution to automatically generate weight windows for the Monte Carlo transport simulation, avoiding the necessity for the code user to specify the weight window parameters. In a binary stochastic medium, the material properties at a given spatial location are known only statistically. The most common approach to solving particle transport problems involving binary stochastic media is to use the atomic mix (AM) approximation in which the transport problem is solved using ensemble-averaged material properties. The most ubiquitous deterministic model developed specifically for solving binary stochastic media transport problems is the Levermore-Pomraning (L-P) model. Zimmerman and Adams proposed a Monte Carlo algorithm (Algorithm A) that solves the Levermore-Pomraning equations and another Monte Carlo algorithm (Algorithm B) that is more accurate as a result of improved local material realization modeling. Recent benchmark studies have shown that Algorithm B is often significantly more accurate than Algorithm A (and therefore the L-P model

  6. Monte Carlo Fundamentals E B. BROWN and T M. S N

    Office of Scientific and Technical Information (OSTI)

    or reflect those of the United States Government or any ... Monte Carlo approach: Generate a sequence of states, (pol ... partide from birth to death During the particle ...

  7. OSTIblog Articles in the Monte Carlo Topic | OSTI, US Dept of Energy Office

    Office of Scientific and Technical Information (OSTI)

    of Scientific and Technical Information Monte Carlo Topic The Unbelievable Accuracy of the Monte Carlo Method by Kathy Chambers 18 Jan, 2013 in Science Communications 4680 Monte%20Carlo.jpg The Unbelievable Accuracy of the Monte Carlo Method Read more about 4680 The year was 1945, the year I was born. That in itself is of great significance to me. However, it was a momentous year in history. World War II came to its merciful end and the development of the first electronic computer - the

  8. Monte Carlo Bayesian search for the plausible source of the Telescope...

    Office of Scientific and Technical Information (OSTI)

    Title: Monte Carlo Bayesian search for the plausible source of the Telescope Array hotspot Authors: He, Hao-Ning ; Kusenko, Alexander ; Nagataki, Shigehiro ; Zhang, Bin-Bin ; Yang, ...

  9. Hybrid Deterministic/Monte Carlo Solutions to the Neutron Transport k-Eigenvalue Problem with a Comparison to Pure Monte Carlo Solutions

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Hybrid Deterministic/Monte Carlo Solutions to the Neutron Transport k-Eigenvalue Problem with a Comparison to Pure Monte Carlo Solutions Jeffrey A. Willert Los Alamos National Laboratory September 16, 2013 Joint work with: Dana Knoll (LANL), Ryosuke Park (LANL), and C. T. Kelley (NCSU) Jeffrey A. Willert Hybrid k-Eigenvalue Methods September 16, 2013 1 / 25 CASL-U-2013-0309-000 1 Introduction 2 Nonlinear Diffusion Acceleration for k-Eigenvalue Problems 3 Hybrid Methods 4 Classic Monte Carlo

  10. Multiparticle Monte Carlo Code System for Shielding and Criticality Use.

    Energy Science and Technology Software Center (OSTI)

    2015-06-01

    Version 00 COG is a modern, full-featured Monte Carlo radiation transport code that provides accurate answers to complex shielding, criticality, and activation problems.COG was written to be state-of-the-art and free of physics approximations and compromises found in earlier codes. COG is fully 3-D, uses point-wise cross sections and exact angular scattering, and allows a full range of biasing options to speed up solutions for deep penetration problems. Additionally, a criticality option is available for computingmore » Keff for assemblies of fissile materials. ENDL or ENDFB cross section libraries may be used. COG home page: http://cog.llnl.gov. Cross section libraries are included in the package. COG can use either the LLNL ENDL-90 cross section set or the ENDFB/VI set. Analytic surfaces are used to describe geometric boundaries. Parts (volumes) are described by a method of Constructive Solid Geometry. Surface types include surfaces of up to fourth order, and pseudo-surfaces such as boxes, finite cylinders, and figures of revolution. Repeated assemblies need be defined only once. Parts are visualized in cross-section and perspective picture views. A lattice feature simplifies the specification of regular arrays of parts. Parallel processing under MPI is supported for multi-CPU systems. Source and random-walk biasing techniques may be selected to improve solution statistics. These include source angular biasing, importance weighting, particle splitting and Russian roulette, pathlength stretching, point detectors, scattered direction biasing, and forced collisions. Criticality – For a fissioning system, COG will compute Keff by transporting batches of neutrons through the system. Activation – COG can compute gamma-ray doses due to neutron-activated materials, starting with just a neutron source. Coupled Problems – COG can solve coupled problems involving neutrons, photons, and electrons. COG 11.1 is an updated version of COG11.1 BETA 2 (RSICC C00777MNYCP02

  11. A study of Monte Carlo radiative transfer through fractal clouds

    SciTech Connect (OSTI)

    Gautier, C.; Lavallec, D.; O`Hirok, W.; Ricchiazzi, P.

    1996-04-01

    An understanding of radiation transport (RT) through clouds is fundamental to studies of the earth`s radiation budget and climate dynamics. The transmission through horizontally homogeneous clouds has been studied thoroughly using accurate, discreet ordinates radiative transfer models. However, the applicability of these results to general problems of global radiation budget is limited by the plane parallel assumption and the fact that real clouds fields show variability, both vertically and horizontally, on all size scales. To understand how radiation interacts with realistic clouds, we have used a Monte Carlo radiative transfer model to compute the details of the photon-cloud interaction on synthetic cloud fields. Synthetic cloud fields, generated by a cascade model, reproduce the scaling behavior, as well as the cloud variability observed and estimated from cloud satellite data.

  12. Fuel temperature reactivity coefficient calculation by Monte Carlo perturbation techniques

    SciTech Connect (OSTI)

    Shim, H. J.; Kim, C. H.

    2013-07-01

    We present an efficient method to estimate the fuel temperature reactivity coefficient (FTC) by the Monte Carlo adjoint-weighted correlated sampling method. In this method, a fuel temperature change is regarded as variations of the microscopic cross sections and the temperature in the free gas model which is adopted to correct the asymptotic double differential scattering kernel. The effectiveness of the new method is examined through the continuous energy MC neutronics calculations for PWR pin cell problems. The isotope-wise and reaction-type-wise contributions to the FTCs are investigated for two free gas models - the constant scattering cross section model and the exact model. It is shown that the proposed method can efficiently predict the reactivity change due to the fuel temperature variation. (authors)

  13. Monte Carlo prompt dose calculations for the National Ingition Facility

    SciTech Connect (OSTI)

    Latkowski, J.F.; Phillips, T.W.

    1997-01-01

    During peak operation, the National Ignition Facility (NIF) will conduct as many as 600 experiments per year and attain deuterium- tritium fusion yields as high as 1200 MJ/yr. The radiation effective dose equivalent (EDE) to workers is limited to an average of 03 mSv/yr (30 mrem/yr) in occupied areas of the facility. Laboratory personnel determined located outside the facility will receive EDEs <= 0.5 mSv/yr (<= 50 mrem/yr). The total annual occupational EDE for the facility will be maintained at <= 0.1 person-Sv/yr (<= 10 person- rem/yr). To ensure that prompt EDEs meet these limits, three- dimensional Monte Carlo calculations have been completed.

  14. Improved version of the PHOBOS Glauber Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Loizides, C.; Nagle, J.; Steinberg, P.

    2015-09-01

    “Glauber” models are used to calculate geometric quantities in the initial state of heavy ion collisions, such as impact parameter, number of participating nucleons and initial eccentricity. Experimental heavy-ion collaborations, in particular at RHIC and LHC, use Glauber Model calculations for various geometric observables for determination of the collision centrality. In this document, we describe the assumptions inherent to the approach, and provide an updated implementation (v2) of the Monte Carlo based Glauber Model calculation, which originally was used by the PHOBOS collaboration. The main improvement w.r.t. the earlier version (v1) (Alver et al. 2008) is the inclusion of Tritium,more » Helium-3, and Uranium, as well as the treatment of deformed nuclei and Glauber–Gribov fluctuations of the proton in p +A collisions. A users’ guide (updated to reflect changes in v2) is provided for running various calculations.« less

  15. Monte-Carlo Continuous Energy Burnup Code System.

    Energy Science and Technology Software Center (OSTI)

    2007-08-31

    Version 00 MCB is a Monte Carlo Continuous Energy Burnup Code for a general-purpose use to calculate a nuclide density time evolution with burnup or decay. It includes eigenvalue calculations of critical and subcritical systems as well as neutron transport calculations in fixed source mode or k-code mode to obtain reaction rates and energy deposition that are necessary for burnup calculations. The MCB-1C patch file and data packages as distributed by the NEADB are verymore » well organized and are being made available through RSICC as received. The RSICC package includes the MCB-1C patch and MCB data libraries. Installation of MCB requires MCNP4C source code and utility programs, which are not included in this MCB distribution. They were provided with the now obsolete CCC-700/MCNP-4C package.« less

  16. Optimized nested Markov chain Monte Carlo sampling: theory

    SciTech Connect (OSTI)

    Coe, Joshua D; Shaw, M Sam; Sewell, Thomas D

    2009-01-01

    Metropolis Monte Carlo sampling of a reference potential is used to build a Markov chain in the isothermal-isobaric ensemble. At the endpoints of the chain, the energy is reevaluated at a different level of approximation (the 'full' energy) and a composite move encompassing all of the intervening steps is accepted on the basis of a modified Metropolis criterion. By manipulating the thermodynamic variables characterizing the reference system we maximize the average acceptance probability of composite moves, lengthening significantly the random walk made between consecutive evaluations of the full energy at a fixed acceptance probability. This provides maximally decorrelated samples of the full potential, thereby lowering the total number required to build ensemble averages of a given variance. The efficiency of the method is illustrated using model potentials appropriate to molecular fluids at high pressure. Implications for ab initio or density functional theory (DFT) treatment are discussed.

  17. MONTE-CARLO BURNUP CALCULATION UNCERTAINTY QUANTIFICATION AND PROPAGATION DETERMINATION

    SciTech Connect (OSTI)

    Nichols, T.; Sternat, M.; Charlton, W.

    2011-05-08

    MONTEBURNS is a Monte-Carlo depletion routine utilizing MCNP and ORIGEN 2.2. Uncertainties exist in the MCNP transport calculation, but this information is not passed to the depletion calculation in ORIGEN or saved. To quantify this transport uncertainty and determine how it propagates between burnup steps, a statistical analysis of a multiple repeated depletion runs is performed. The reactor model chosen is the Oak Ridge Research Reactor (ORR) in a single assembly, infinite lattice configuration. This model was burned for a 25.5 day cycle broken down into three steps. The output isotopics as well as effective multiplication factor (k-effective) were tabulated and histograms were created at each burnup step using the Scott Method to determine the bin width. It was expected that the gram quantities and k-effective histograms would produce normally distributed results since they were produced from a Monte-Carlo routine, but some of results do not. The standard deviation at each burnup step was consistent between fission product isotopes as expected, while the uranium isotopes created some unique results. The variation in the quantity of uranium was small enough that, from the reaction rate MCNP tally, round off error occurred producing a set of repeated results with slight variation. Statistical analyses were performed using the {chi}{sup 2} test against a normal distribution for several isotopes and the k-effective results. While the isotopes failed to reject the null hypothesis of being normally distributed, the {chi}{sup 2} statistic grew through the steps in the k-effective test. The null hypothesis was rejected in the later steps. These results suggest, for a high accuracy solution, MCNP cell material quantities less than 100 grams and greater kcode parameters are needed to minimize uncertainty propagation and minimize round off effects.

  18. Modeling granular phosphor screens by Monte Carlo methods

    SciTech Connect (OSTI)

    Liaparinos, Panagiotis F.; Kandarakis, Ioannis S.; Cavouras, Dionisis A.; Delis, Harry B.; Panayiotakis, George S.

    2006-12-15

    The intrinsic phosphor properties are of significant importance for the performance of phosphor screens used in medical imaging systems. In previous analytical-theoretical and Monte Carlo studies on granular phosphor materials, values of optical properties, and light interaction cross sections were found by fitting to experimental data. These values were then employed for the assessment of phosphor screen imaging performance. However, it was found that, depending on the experimental technique and fitting methodology, the optical parameters of a specific phosphor material varied within a wide range of values, i.e., variations of light scattering with respect to light absorption coefficients were often observed for the same phosphor material. In this study, x-ray and light transport within granular phosphor materials was studied by developing a computational model using Monte Carlo methods. The model was based on the intrinsic physical characteristics of the phosphor. Input values required to feed the model can be easily obtained from tabulated data. The complex refractive index was introduced and microscopic probabilities for light interactions were produced, using Mie scattering theory. Model validation was carried out by comparing model results on x-ray and light parameters (x-ray absorption, statistical fluctuations in the x-ray to light conversion process, number of emitted light photons, output light spatial distribution) with previous published experimental data on Gd{sub 2}O{sub 2}S:Tb phosphor material (Kodak Min-R screen). Results showed the dependence of the modulation transfer function (MTF) on phosphor grain size and material packing density. It was predicted that granular Gd{sub 2}O{sub 2}S:Tb screens of high packing density and small grain size may exhibit considerably better resolution and light emission properties than the conventional Gd{sub 2}O{sub 2}S:Tb screens, under similar conditions (x-ray incident energy, screen thickness)

  19. Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Beland, Laurent Karim; Osetskiy, Yury N.; Stoller, Roger E.; Xu, Haixuan

    2015-02-07

    Here, we present a comparison of the Kinetic Activation–Relaxation Technique (k-ART) and the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly Kinetic Monte Carlo (KMC) techniques that were recently used to solve several materials science problems. We show that if the initial displacements are localized the dimer method and the Activation–Relaxation Technique nouveau provide similar performance. We also show that k-ART and SEAKMC, although based on different approximations, are in agreement with each other, as demonstrated by the examples of 50 vacancies in a 1950-atom Fe box and of interstitial loops in 16,000-atom boxes. Generally speaking, k-ART’s treatment ofmore » geometry and flickers is more flexible, e.g. it can handle amorphous systems, and rigorous than SEAKMC’s, while the later’s concept of active volumes permits a significant speedup of simulations for the systems under consideration and therefore allows investigations of processes requiring large systems that are not accessible if not localizing calculations.« less

  20. SU-E-T-188: Film Dosimetry Verification of Monte Carlo Generated Electron Treatment Plans

    SciTech Connect (OSTI)

    Enright, S; Asprinio, A; Lu, L

    2014-06-01

    Purpose: The purpose of this study was to compare dose distributions from film measurements to Monte Carlo generated electron treatment plans. Irradiation with electrons offers the advantages of dose uniformity in the target volume and of minimizing the dose to deeper healthy tissue. Using the Monte Carlo algorithm will improve dose accuracy in regions with heterogeneities and irregular surfaces. Methods: Dose distributions from GafChromic{sup } EBT3 films were compared to dose distributions from the Electron Monte Carlo algorithm in the Eclipse{sup } radiotherapy treatment planning system. These measurements were obtained for 6MeV, 9MeV and 12MeV electrons at two depths. All phantoms studied were imported into Eclipse by CT scan. A 1 cm thick solid water template with holes for bonelike and lung-like plugs was used. Different configurations were used with the different plugs inserted into the holes. Configurations with solid-water plugs stacked on top of one another were also used to create an irregular surface. Results: The dose distributions measured from the film agreed with those from the Electron Monte Carlo treatment plan. Accuracy of Electron Monte Carlo algorithm was also compared to that of Pencil Beam. Dose distributions from Monte Carlo had much higher pass rates than distributions from Pencil Beam when compared to the film. The pass rate for Monte Carlo was in the 80%99% range, where the pass rate for Pencil Beam was as low as 10.76%. Conclusion: The dose distribution from Monte Carlo agreed with the measured dose from the film. When compared to the Pencil Beam algorithm, pass rates for Monte Carlo were much higher. Monte Carlo should be used over Pencil Beam for regions with heterogeneities and irregular surfaces.

  1. SU-E-T-519: Emission of Secondary Particles From a PMMA Phantom During Proton Irradiation: A Simulation Study with the Geant4 Monte Carlo Toolkit

    SciTech Connect (OSTI)

    Lau, A; Chen, Y; Ahmad, S

    2014-06-01

    Purpose: Proton therapy exhibits several advantages over photon therapy due to depth-dose distributions from proton interactions within the target material. However, uncertainties associated with protons beam range in the patient limit the advantage of proton therapy applications. To quantify beam range, positron-emitting nuclei (PEN) and prompt gamma (PG) techniques have been developed. These techniques use de-excitation photons to describe the location of the beam in the patient. To develop a detector system for implementing the PG technique for range verification applications in proton therapy, we studied the yields, energy and angular distributions of the secondary particles emitted from a PMMA phantom. Methods: Proton pencil beams of various energies incident onto a PMMA phantom with dimensions of 5 x 5 x 50 cm3 were used for simulation with the Geant4 toolkit using the standard electromagnetic packages as well as the packages based on the binary-cascade nuclear model. The emitted secondary particles are analyzed . Results: For 160 MeV incident protons, the yields of secondary neutrons and photons per 100 incident protons were ~6 and ~15 respectively. Secondary photon energy spectrum showed several energy peaks in the range between 0 and 10 MeV. The energy peaks located between 4 and 6 MeV were attributed to originate from direct proton interactions with 12C (~ 4.4 MeV) and 16O (~ 6 MeV), respectively. Most of the escaping secondary neutrons were found to have energies between 10 and 100 MeV. Isotropic emissions were found for lower energy neutrons (<10 MeV) and photons for all energies, while higher energy neutrons were emitted predominantly in the forward direction. The yields of emitted photons and neutrons increased with the increase of incident proton energies. Conclusions: A detector system is currently being developed incorporating the yields, energy and angular distributions of secondary particles from proton interactions obtained from this study.

  2. SU-E-T-289: Scintillating Fiber Based In-Vivo Dose Monitoring System to the Rectum in Proton Therapy of Prostate Cancer: A Geant4 Monte Carlo Simulation

    SciTech Connect (OSTI)

    Tesfamicael, B; Gueye, P; Lyons, D; Mahesh, M; Avery, S

    2014-06-01

    Purpose: To construct a dose monitoring system based on an endorectal balloon coupled to thin scintillating fibers to study the dose delivered to the rectum during prostate cancer proton therapy Methods: The Geant4 Monte Carlo toolkit version 9.6p02 was used to simulate prostate cancer proton therapy treatments of an endorectal balloon (for immobilization of a 2.9 cm diameter prostate gland) and a set of 34 scintillating fibers symmetrically placed around the balloon and perpendicular to the proton beam direction (for dosimetry measurements) Results: A linear response of the fibers to the dose delivered was observed within <2%, a property that makes them good candidates for real time dosimetry. Results obtained show that the closest fiber recorded about 1/3 of the dose to the target with a 1/r{sup 2} decrease in the dose distribution as one goes toward the frontal and distal top fibers. Very low dose was recorded by the bottom fibers (about 45 times comparatively), which is a clear indication that the overall volume of the rectal wall that is exposed to a higher dose is relatively minimized. Further analysis indicated a simple scaling relationship between the dose to the prostate and the dose to the top fibers (a linear fit gave a slope of ?0.070.07 MeV per treatment Gy) Conclusion: Thin (1 mm 1 mm 100 cm) long scintillating fibers were found to be ideal for real time in-vivo dose measurement to the rectum for prostate cancer proton therapy. The linear response of the fibers to the dose delivered makes them good candidates of dosimeters. With thorough calibration and the ability to define a good correlation between the dose to the target and the dose to the fibers, such dosimeters can be used for real time dose verification to the target.

  3. Monte Carlo analysis of neutron slowing-down-time spectrometer for fast reactor spent fuel assay

    SciTech Connect (OSTI)

    Chen, Jianwei; Lineberry, Michael

    2007-07-01

    Using the neutron slowing-down-time method as a nondestructive assay tool to improve input material accountancy for fast reactor spent fuel reprocessing is under investigation at Idaho State University. Monte Carlo analyses were performed to simulate the neutron slowing down process in different slowing down spectrometers, namely, lead and graphite, and determine their main parameters. {sup 238}U threshold fission chamber response was simulated in the Monte Carlo model to represent the spent fuel assay signals, the signature (fission/time) signals of {sup 235}U, {sup 239}Pu, and {sup 241}Pu were simulated as a convolution of fission cross sections and neutron flux inside the spent fuel. {sup 238}U detector signals were analyzed using linear regression model based on the signatures of fissile materials in the spent fuel to determine weight fractions of fissile materials in the Advanced Burner Test Reactor spent fuel. The preliminary results show even though lead spectrometer showed a better assay performance than graphite, graphite spectrometer could accurately determine weight fractions of {sup 239}Pu and {sup 241}Pu given proper assay energy range were chosen. (authors)

  4. penORNL: a parallel monte carlo photon and electron transport package using PENELOPE

    SciTech Connect (OSTI)

    Bekar, Kursat B.; Miller, Thomas Martin; Patton, Bruce W.; Weber, Charles F.

    2015-01-01

    The parallel Monte Carlo photon and electron transport code package penORNL was developed at Oak Ridge National Laboratory to enable advanced scanning electron microscope (SEM) simulations on high performance computing systems. This paper discusses the implementations, capabilities and parallel performance of the new code package. penORNL uses PENELOPE for its physics calculations and provides all available PENELOPE features to the users, as well as some new features including source definitions specifically developed for SEM simulations, a pulse-height tally capability for detailed simulations of gamma and x-ray detectors, and a modified interaction forcing mechanism to enable accurate energy deposition calculations. The parallel performance of penORNL was extensively tested with several model problems, and very good linear parallel scaling was observed with up to 512 processors. penORNL, along with its new features, will be available for SEM simulations upon completion of the new pulse-height tally implementation.

  5. CONTINUOUS-ENERGY MONTE CARLO METHODS FOR CALCULATING GENERALIZED RESPONSE SENSITIVITIES USING TSUNAMI-3D

    SciTech Connect (OSTI)

    Perfetti, Christopher M; Rearden, Bradley T

    2014-01-01

    This work introduces a new approach for calculating sensitivity coefficients for generalized neutronic responses to nuclear data uncertainties using continuous-energy Monte Carlo methods. The approach presented in this paper, known as the GEAR-MC method, allows for the calculation of generalized sensitivity coefficients for multiple responses in a single Monte Carlo calculation with no nuclear data perturbations or knowledge of nuclear covariance data. The theory behind the GEAR-MC method is presented here, and proof of principle is demonstrated by using the GEAR-MC method to calculate sensitivity coefficients for responses in several 3D, continuous-energy Monte Carlo applications.

  6. Cohesion Energetics of Carbon Allotropes: Quantum Monte Carlo Study

    SciTech Connect (OSTI)

    Shin, Hyeondeok; Kang, Sinabro; Koo, Jahyun; Lee, Hoonkyung; Kim, Jeongnim; Kwon, Yongkyung

    2014-01-01

    We have performed quantum Monte Carlo calculations to study the cohesion energetics of carbon allotropes, including sp3-bonded diamond, sp2-bonded graphene, sp-sp2 hybridized graphynes, and sp-bonded carbyne. The comput- ed cohesive energies of diamond and graphene are found to be in excellent agreement with the corresponding values de- termined experimentally for diamond and graphite, respectively, when the zero-point energies, along with the interlayer binding in the case of graphite, are included. We have also found that the cohesive energy of graphyne decreases system- atically as the ratio of sp-bonded carbon atoms increases. The cohesive energy of -graphyne, the most energetically- stable graphyne, turns out to be 6.766(6) eV/atom, which is smaller than that of graphene by 0.698(12) eV/atom. Experi- mental difficulty in synthesizing graphynes could be explained by their significantly smaller cohesive energies. Finally we conclude that the cohesive energy of a newly-proposed two-dimensional carbon network can be accurately estimated with the carbon-carbon bond energies determined from the cohesive energies of graphene and three different graphynes.

  7. Status of the MORSE multigroup Monte Carlo radiation transport code

    SciTech Connect (OSTI)

    Emmett, M.B.

    1993-06-01

    There are two versions of the MORSE multigroup Monte Carlo radiation transport computer code system at Oak Ridge National Laboratory. MORSE-CGA is the most well-known and has undergone extensive use for many years. MORSE-SGC was originally developed in about 1980 in order to restructure the cross-section handling and thereby save storage. However, with the advent of new computer systems having much larger storage capacity, that aspect of SGC has become unnecessary. Both versions use data from multigroup cross-section libraries, although in somewhat different formats. MORSE-SGC is the version of MORSE that is part of the SCALE system, but it can also be run stand-alone. Both CGA and SGC use the Multiple Array System (MARS) geometry package. In the last six months the main focus of the work on these two versions has been on making them operational on workstations, in particular, the IBM RISC 6000 family. A new version of SCALE for workstations is being released to the Radiation Shielding Information Center (RSIC). MORSE-CGA, Version 2.0, is also being released to RSIC. Both SGC and CGA have undergone other revisions recently. This paper reports on the current status of the MORSE code system.

  8. Pseudopotentials for quantum Monte Carlo studies of transition metal oxides

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Krogel, Jaron T.; Santana Palacio, Juan A.; Reboredo, Fernando A.

    2016-02-22

    Quantum Monte Carlo (QMC) calculations of transition metal oxides are partially limited by the availability of high-quality pseudopotentials that are both accurate in QMC and compatible with major plane-wave electronic structure codes. We have generated a set of neon-core pseudopotentials with small cutoff radii for the early transition metal elements Sc to Zn within the local density approximation of density functional theory. The pseudopotentials have been directly tested for accuracy within QMC by calculating the first through fourth ionization potentials of the isolated transition metal (M) atoms and the binding curve of each M-O dimer. We find the ionization potentialsmore » to be accurate to 0.16(1) eV, on average, relative to experiment. The equilibrium bond lengths of the dimers are within 0.5(1)% of experimental values, on average, and the binding energies are also typically accurate to 0.18(3) eV. The level of accuracy we find for atoms and dimers is comparable to what has recently been observed for bulk metals and oxides using the same pseudopotentials. Our QMC pseudopotential results compare well with the findings of previous QMC studies and benchmark quantum chemical calculations.« less

  9. Random Number Generation for Petascale Quantum Monte Carlo

    SciTech Connect (OSTI)

    Ashok Srinivasan

    2010-03-16

    The quality of random number generators can affect the results of Monte Carlo computations, especially when a large number of random numbers are consumed. Furthermore, correlations present between different random number streams in a parallel computation can further affect the results. The SPRNG software, which the author had developed earlier, has pseudo-random number generators (PRNGs) capable of producing large numbers of streams with large periods. However, they had been empirically tested on only thousand streams earlier. In the work summarized here, we tested the SPRNG generators with over a hundred thousand streams, involving over 10^14 random numbers per test, on some tests. We also tested the popular Mersenne Twister. We believe that these are the largest tests of PRNGs, both in terms of the numbers of streams tested and the number of random numbers tested. We observed defects in some of these generators, including the Mersenne Twister, while a few generators appeared to perform well. We also corrected an error in the implementation of one of the SPRNG generators.

  10. MARKOV CHAIN MONTE CARLO POSTERIOR SAMPLING WITH THE HAMILTONIAN METHOD

    SciTech Connect (OSTI)

    K. HANSON

    2001-02-01

    The Markov Chain Monte Carlo technique provides a means for drawing random samples from a target probability density function (pdf). MCMC allows one to assess the uncertainties in a Bayesian analysis described by a numerically calculated posterior distribution. This paper describes the Hamiltonian MCMC technique in which a momentum variable is introduced for each parameter of the target pdf. In analogy to a physical system, a Hamiltonian H is defined as a kinetic energy involving the momenta plus a potential energy {var_phi}, where {var_phi} is minus the logarithm of the target pdf. Hamiltonian dynamics allows one to move along trajectories of constant H, taking large jumps in the parameter space with relatively few evaluations of {var_phi} and its gradient. The Hamiltonian algorithm alternates between picking a new momentum vector and following such trajectories. The efficiency of the Hamiltonian method for multidimensional isotropic Gaussian pdfs is shown to remain constant at around 7% for up to several hundred dimensions. The Hamiltonian method handles correlations among the variables much better than the standard Metropolis algorithm. A new test, based on the gradient of {var_phi}, is proposed to measure the convergence of the MCMC sequence.

  11. SU-E-CAMPUS-I-05: Internal Dosimetric Calculations for Several Imaging Radiopharmaceuticals in Preclinical Studies and Quantitative Assessment of the Mouse Size Impact On Them. Realistic Monte Carlo Simulations Based On the 4D-MOBY Model

    SciTech Connect (OSTI)

    Kostou, T; Papadimitroulas, P; Kagadis, GC; Loudos, G

    2014-06-15

    Purpose: Commonly used radiopharmaceuticals were tested to define the most important dosimetric factors in preclinical studies. Dosimetric calculations were applied in two different whole-body mouse models, with varying organ size, so as to determine their impact on absorbed doses and S-values. Organ mass influence was evaluated with computational models and Monte Carlo(MC) simulations. Methods: MC simulations were executed on GATE to determine dose distribution in the 4D digital MOBY mouse phantom. Two mouse models, 28 and 34 g respectively, were constructed based on realistic preclinical exams to calculate the absorbed doses and S-values of five commonly used radionuclides in SPECT/PET studies (18F, 68Ga, 177Lu, 111In and 99mTc).Radionuclide biodistributions were obtained from literature. Realistic statistics (uncertainty lower than 4.5%) were acquired using the standard physical model in Geant4. Comparisons of the dosimetric calculations on the two different phantoms for each radiopharmaceutical are presented. Results: Dose per organ in mGy was calculated for all radiopharmaceuticals. The two models introduced a difference of 0.69% in their brain masses, while the largest differences were observed in the marrow 18.98% and in the thyroid 18.65% masses.Furthermore, S-values of the most important target-organs were calculated for each isotope. Source-organ was selected to be the whole mouse body.Differences on the S-factors were observed in the 6.0–30.0% range. Tables with all the calculations as reference dosimetric data were developed. Conclusion: Accurate dose per organ and the most appropriate S-values are derived for specific preclinical studies. The impact of the mouse model size is rather high (up to 30% for a 17.65% difference in the total mass), and thus accurate definition of the organ mass is a crucial parameter for self-absorbed S values calculation.Our goal is to extent the study for accurate estimations in small animal imaging, whereas it is known

  12. Automatic Mesh Adaptivity for Hybrid Monte Carlo/Deterministic Neutronics Modeling of Fusion Energy Systems

    SciTech Connect (OSTI)

    Ibrahim, Ahmad M; Wilson, P.; Sawan, M.; Mosher, Scott W; Peplow, Douglas E.; Grove, Robert E

    2013-01-01

    Three mesh adaptivity algorithms were developed to facilitate and expedite the use of the CADIS and FW-CADIS hybrid Monte Carlo/deterministic techniques in accurate full-scale neutronics simulations of fusion energy systems with immense sizes and complicated geometries. First, a macromaterial approach enhances the fidelity of the deterministic models without changing the mesh. Second, a deterministic mesh refinement algorithm generates meshes that capture as much geometric detail as possible without exceeding a specified maximum number of mesh elements. Finally, a weight window coarsening algorithm decouples the weight window mesh and energy bins from the mesh and energy group structure of the deterministic calculations in order to remove the memory constraint of the weight window map from the deterministic mesh resolution. The three algorithms were used to enhance an FW-CADIS calculation of the prompt dose rate throughout the ITER experimental facility and resulted in a 23.3% increase in the number of mesh tally elements in which the dose rates were calculated in a 10-day Monte Carlo calculation. Additionally, because of the significant increase in the efficiency of FW-CADIS simulations, the three algorithms enabled this difficult calculation to be accurately solved on a regular computer cluster, eliminating the need for a world-class super computer.

  13. APR1400 LBLOCA uncertainty quantification by Monte Carlo method and comparison with Wilks' formula

    SciTech Connect (OSTI)

    Hwang, M.; Bae, S.; Chung, B. D.

    2012-07-01

    An analysis of the uncertainty quantification for the PWR LBLOCA by the Monte Carlo calculation has been performed and compared with the tolerance level determined by Wilks' formula. The uncertainty range and distribution of each input parameter associated with the LBLOCA accident were determined by the PIRT results from the BEMUSE project. The Monte-Carlo method shows that the 95. percentile PCT value can be obtained reliably with a 95% confidence level using the Wilks' formula. The extra margin by the Wilks' formula over the true 95. percentile PCT by the Monte-Carlo method was rather large. Even using the 3 rd order formula, the calculated value using the Wilks' formula is nearly 100 K over the true value. It is shown that, with the ever increasing computational capability, the Monte-Carlo method is accessible for the nuclear power plant safety analysis within a realistic time frame. (authors)

  14. On-the-Fly Doppler Broadening for Monte Carlo Codes (Journal...

    Office of Scientific and Technical Information (OSTI)

    Title: On-the-Fly Doppler Broadening for Monte Carlo Codes Authors: Yesilyurt, G. ; Martin, W. ; Brown, F. 1 ; Univ. of Michigan) 2 ; Los Alamos National Laboratory) 2 + Show ...

  15. Multiscale Monte Carlo equilibration: Pure Yang-Mills theory

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Endres, Michael G.; Brower, Richard C.; Orginos, Kostas; Detmold, William; Pochinsky, Andrew V.

    2015-12-29

    In this study, we present a multiscale thermalization algorithm for lattice gauge theory, which enables efficient parallel generation of uncorrelated gauge field configurations. The algorithm combines standard Monte Carlo techniques with ideas drawn from real space renormalization group and multigrid methods. We demonstrate the viability of the algorithm for pure Yang-Mills gauge theory for both heat bath and hybrid Monte Carlo evolution, and show that it ameliorates the problem of topological freezing up to controllable lattice spacing artifacts.

  16. SciThur AM: YIS - 04: Gold Nanoparticle Enhanced Arc Radiotherapy: A Monte Carlo Feasibility Study

    SciTech Connect (OSTI)

    Koger, B; Kirkby, C

    2014-08-15

    Introduction: The use of gold nanoparticles (GNPs) in radiotherapy has shown promise for therapeutic enhancement. In this study, we explore the feasibility of enhancing radiotherapy with GNPs in an arc-therapy context. We use Monte Carlo simulations to quantify the macroscopic dose-enhancement ratio (DER) and tumour to normal tissue ratio (TNTR) as functions of photon energy over various tumour and body geometries. Methods: GNP-enhanced arc radiotherapy (GEART) was simulated using the PENELOPE Monte Carlo code and penEasy main program. We simulated 360 arc-therapy with monoenergetic photon energies 50 1000 keV and several clinical spectra used to treat a spherical tumour containing uniformly distributed GNPs in a cylindrical tissue phantom. Various geometries were used to simulate different tumour sizes and depths. Voxel dose was used to calculate DERs and TNTRs. Inhomogeneity effects were examined through skull dose in brain tumour treatment simulations. Results: Below 100 keV, DERs greater than 2.0 were observed. Compared to 6 MV, tumour dose at low energies was more conformai, with lower normal tissue dose and higher TNTRs. Both the DER and TNTR increased with increasing cylinder radius and decreasing tumour radius. The inclusion of bone showed excellent tumour conformality at low energies, though with an increase in skull dose (40% of tumour dose with 100 keV compared to 25% with 6 MV). Conclusions: Even in the presence of inhomogeneities, our results show promise for the treatment of deep-seated tumours with low-energy GEART, with greater tumour dose conformality and lower normal tissue dose than 6 MV.

  17. SU-E-T-239: Monte Carlo Modelling of SMC Proton Nozzles Using TOPAS

    SciTech Connect (OSTI)

    Chung, K; Kim, J; Shin, J; Han, Y; Ju, S; Hong, C; Kim, D; Kim, H; Shin, E; Ahn, S; Chung, S; Choi, D

    2014-06-01

    Purpose: To expedite and cross-check the commissioning of the proton therapy nozzles at Samsung Medical Center using TOPAS. Methods: We have two different types of nozzles at Samsung Medical Center (SMC), a multi-purpose nozzle and a pencil beam scanning dedicated nozzle. Both nozzles have been modelled in Monte Carlo simulation by using TOPAS based on the vendor-provided geometry. The multi-purpose nozzle is mainly composed of wobbling magnets, scatterers, ridge filters and multi-leaf collimators (MLC). Including patient specific apertures and compensators, all the parts of the nozzle have been implemented in TOPAS following the geometry information from the vendor.The dedicated scanning nozzle has a simpler structure than the multi-purpose nozzle with a vacuum pipe at the down stream of the nozzle.A simple water tank volume has been implemented to measure the dosimetric characteristics of proton beams from the nozzles. Results: We have simulated the two proton beam nozzles at SMC. Two different ridge filters have been tested for the spread-out Bragg peak (SOBP) generation of wobbling mode in the multi-purpose nozzle. The spot sizes and lateral penumbra in two nozzles have been simulated and analyzed using a double Gaussian model. Using parallel geometry, both the depth dose curve and dose profile have been measured simultaneously. Conclusion: The proton therapy nozzles at SMC have been successfully modelled in Monte Carlo simulation using TOPAS. We will perform a validation with measured base data and then use the MC simulation to interpolate/extrapolate the measured data. We believe it will expedite the commissioning process of the proton therapy nozzles at SMC.

  18. Utility of Monte Carlo Modelling for Holdup Measurements.

    SciTech Connect (OSTI)

    Belian, Anthony P.; Russo, P. A.; Weier, Dennis R. ,

    2005-01-01

    Non-destructive assay (NDA) measurements performed to locate and quantify holdup in the Oak Ridge K25 enrichment cascade used neutron totals counting and low-resolution gamma-ray spectroscopy. This facility housed the gaseous diffusion process for enrichment of uranium, in the form of UF{sub 6} gas, from {approx} 20% to 93%. Inventory of {sup 235}U inventory in K-25 is all holdup. These buildings have been slated for decontaminatino and decommissioning. The NDA measurements establish the inventory quantities and will be used to assure criticality safety and meet criteria for waste analysis and transportation. The tendency to err on the side of conservatism for the sake of criticality safety in specifying total NDA uncertainty argues, in the interests of safety and costs, for obtaining the best possible value of uncertainty at the conservative confidence level for each item of process equipment. Variable deposit distribution is a complex systematic effect (i.e., determined by multiple independent variables) on the portable NDA results for very large and bulk converters that contributes greatly to total uncertainty for holdup in converters measured by gamma or neutron NDA methods. Because the magnitudes of complex systematic effects are difficult to estimate, computational tools are important for evaluating those that are large. Motivated by very large discrepancies between gamma and neutron measurements of high-mass converters with gamma results tending to dominate, the Monte Carlo code MCNP has been used to determine the systematic effects of deposit distribution on gamma and neutron results for {sup 235}U holdup mass in converters. This paper details the numerical methodology used to evaluate large systematic effects unique to each measurement type, validates the methodology by comparison with measurements, and discusses how modeling tools can supplement the calibration of instruments used for holdup measurements by providing realistic values at well

  19. Quantum Monte Carlo methods and lithium cluster properties. [Atomic clusters

    SciTech Connect (OSTI)

    Owen, R.K.

    1990-12-01

    Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) (0.1981), 0.1895(9) (0.1874(4)), 0.1530(34) (0.1599(73)), 0.1664(37) (0.1724(110)), 0.1613(43) (0.1675(110)) Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) (0.0203(12)), 0.0188(10) (0.0220(21)), 0.0247(8) (0.0310(12)), 0.0253(8) (0.0351(8)) Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.

  20. Quantum Monte Carlo methods and lithium cluster properties

    SciTech Connect (OSTI)

    Owen, R.K.

    1990-12-01

    Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) [0.1981], 0.1895(9) [0.1874(4)], 0.1530(34) [0.1599(73)], 0.1664(37) [0.1724(110)], 0.1613(43) [0.1675(110)] Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) [0.0203(12)], 0.0188(10) [0.0220(21)], 0.0247(8) [0.0310(12)], 0.0253(8) [0.0351(8)] Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.

  1. PyMercury: Interactive Python for the Mercury Monte Carlo Particle Transport Code

    SciTech Connect (OSTI)

    Iandola, F N; O'Brien, M J; Procassini, R J

    2010-11-29

    Monte Carlo particle transport applications are often written in low-level languages (C/C++) for optimal performance on clusters and supercomputers. However, this development approach often sacrifices straightforward usability and testing in the interest of fast application performance. To improve usability, some high-performance computing applications employ mixed-language programming with high-level and low-level languages. In this study, we consider the benefits of incorporating an interactive Python interface into a Monte Carlo application. With PyMercury, a new Python extension to the Mercury general-purpose Monte Carlo particle transport code, we improve application usability without diminishing performance. In two case studies, we illustrate how PyMercury improves usability and simplifies testing and validation in a Monte Carlo application. In short, PyMercury demonstrates the value of interactive Python for Monte Carlo particle transport applications. In the future, we expect interactive Python to play an increasingly significant role in Monte Carlo usage and testing.

  2. Energy density matrix formalism for interacting quantum systems: a quantum Monte Carlo study

    SciTech Connect (OSTI)

    Krogel, Jaron T; Kim, Jeongnim; Reboredo, Fernando A

    2014-01-01

    We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix yields the energy density and orbital occupation energies. The eigenvectors of the matrix provide a natural orbital partitioning of the energy density while the eigenvalues comprise a single particle energy spectrum obeying a total energy sum rule. For mean-field systems the energy density matrix recovers the exact spectrum. When correlation becomes important, the occupation energies resemble quasiparticle energies in some respects. We explore the occupation energy spectrum for the finite 3D homogeneous electron gas in the metallic regime and an isolated oxygen atom with ground state quantum Monte Carlo techniques imple- mented in the QMCPACK simulation code. The occupation energy spectrum for the homogeneous electron gas can be described by an effective mass below the Fermi level. Above the Fermi level evanescent behavior in the occupation energies is observed in similar fashion to the occupation numbers of the 1RDM. A direct comparison with total energy differences demonstrates a quantita- tive connection between the occupation energies and electron addition and removal energies for the electron gas. For the oxygen atom, the association between the ground state occupation energies and particle addition and removal energies becomes only qualitative. The energy density matrix provides a new avenue for describing energetics with quantum Monte Carlo methods which have traditionally been limited to total energies.

  3. Monte Carlo Code System for High-Energy Radiation Transport Calculations.

    Energy Science and Technology Software Center (OSTI)

    2000-02-16

    Version 00 HERMES-KFA consists of a set of Monte Carlo Codes used to simulate particle radiation and interaction with matter. The main codes are HETC, MORSE, and EGS. They are supported by a common geometry package, common random routines, a command interpreter, and auxiliary codes like NDEM that is used to generate a gamma-ray source from nuclear de-excitation after spallation processes. The codes have been modified so that any particle history falling outside the domainmore » of the physical theory of one program can be submitted to another program in the suite to complete the work. Also response data can be submitted by each program, to be collected and combined by a statistic package included within the command interpreter.« less

  4. Size and habit evolution of PETN crystals - a lattice Monte Carlo study

    SciTech Connect (OSTI)

    Zepeda-Ruiz, L A; Maiti, A; Gee, R; Gilmer, G H; Weeks, B

    2006-02-28

    Starting from an accurate inter-atomic potential we develop a simple scheme of generating an ''on-lattice'' molecular potential of short range, which is then incorporated into a lattice Monte Carlo code for simulating size and shape evolution of nanocrystallites. As a specific example, we test such a procedure on the morphological evolution of a molecular crystal of interest to us, e.g., Pentaerythritol Tetranitrate, or PETN, and obtain realistic facetted structures in excellent agreement with experimental morphologies. We investigate several interesting effects including, the evolution of the initial shape of a ''seed'' to an equilibrium configuration, and the variation of growth morphology as a function of the rate of particle addition relative to diffusion.

  5. Markov Chain Monte Carlo Sampling Methods for 1D Seismic and EM Data Inversion

    Energy Science and Technology Software Center (OSTI)

    2008-09-22

    This software provides several Markov chain Monte Carlo sampling methods for the Bayesian model developed for inverting 1D marine seismic and controlled source electromagnetic (CSEM) data. The current software can be used for individual inversion of seismic AVO and CSEM data and for joint inversion of both seismic and EM data sets. The structure of the software is very general and flexible, and it allows users to incorporate their own forward simulation codes and rockmore » physics model codes easily into this software. Although the softwae was developed using C and C++ computer languages, the user-supplied codes can be written in C, C++, or various versions of Fortran languages. The software provides clear interfaces for users to plug in their own codes. The output of this software is in the format that the R free software CODA can directly read to build MCMC objects.« less

  6. Monte Carlo calculations and experimental measurements of dosimetric parameters of the IRA-{sup 103}Pd brachytherapy source

    SciTech Connect (OSTI)

    Sadeghi, Mahdi; Raisali, Gholamreza; Hosseini, S. Hamed; Shavar, Arzhang

    2008-04-15

    This article presents a brachytherapy source having {sup 103}Pd adsorbed onto a cylindrical silver rod that has been developed by the Agricultural, Medical, and Industrial Research School for permanent implant applications. Dosimetric characteristics (radial dose function, anisotropy function, and anisotropy factor) of this source were experimentally and theoretically determined in terms of the updated AAPM Task group 43 (TG-43U1) recommendations. Monte Carlo simulations were used to calculate the dose rate constant. Measurements were performed using TLD-GR200A circular chip dosimeters using standard methods employing thermoluminescent dosimeters in a Perspex phantom. Precision machined bores in the phantom located the dosimeters and the source in a reproducible fixed geometry, providing for transverse-axis and angular dose profiles over a range of distances from 0.5 to 5 cm. The Monte Carlo N-particle (MCNP) code, version 4C simulation techniques have been used to evaluate the dose-rate distributions around this model {sup 103}Pd source in water and Perspex phantoms. The Monte Carlo calculated dose rate constant of the IRA-{sup 103}Pd source in water was found to be 0.678 cGy h{sup -1} U{sup -1} with an approximate uncertainty of {+-}0.1%. The anisotropy function, F(r,{theta}), and the radial dose function, g(r), of the IRA-{sup 103}Pd source were also measured in a Perspex phantom and calculated in both Perspex and liquid water phantoms.

  7. SU-E-T-578: MCEBRT, A Monte Carlo Code for External Beam Treatment Plan Verifications

    SciTech Connect (OSTI)

    Chibani, O; Ma, C; Eldib, A

    2014-06-01

    Purpose: Present a new Monte Carlo code (MCEBRT) for patient-specific dose calculations in external beam radiotherapy. The code MLC model is benchmarked and real patient plans are re-calculated using MCEBRT and compared with commercial TPS. Methods: MCEBRT is based on the GEPTS system (Med. Phys. 29 (2002) 835846). Phase space data generated for Varian linac photon beams (6 15 MV) are used as source term. MCEBRT uses a realistic MLC model (tongue and groove, rounded ends). Patient CT and DICOM RT files are used to generate a 3D patient phantom and simulate the treatment configuration (gantry, collimator and couch angles; jaw positions; MLC sequences; MUs). MCEBRT dose distributions and DVHs are compared with those from TPS in absolute way (Gy). Results: Calculations based on the developed MLC model closely matches transmission measurements (pin-point ionization chamber at selected positions and film for lateral dose profile). See Fig.1. Dose calculations for two clinical cases (whole brain irradiation with opposed beams and lung case with eight fields) are carried out and outcomes are compared with the Eclipse AAA algorithm. Good agreement is observed for the brain case (Figs 2-3) except at the surface where MCEBRT dose can be higher by 20%. This is due to better modeling of electron contamination by MCEBRT. For the lung case an overall good agreement (91% gamma index passing rate with 3%/3mm DTA criterion) is observed (Fig.4) but dose in lung can be over-estimated by up to 10% by AAA (Fig.5). CTV and PTV DVHs from TPS and MCEBRT are nevertheless close (Fig.6). Conclusion: A new Monte Carlo code is developed for plan verification. Contrary to phantombased QA measurements, MCEBRT simulate the exact patient geometry and tissue composition. MCEBRT can be used as extra verification layer for plans where surface dose and tissue heterogeneity are an issue.

  8. Fission matrix-based Monte Carlo criticality analysis of fuel storage pools

    SciTech Connect (OSTI)

    Farlotti, M.; Larsen, E. W.

    2013-07-01

    Standard Monte Carlo transport procedures experience difficulties in solving criticality problems in fuel storage pools. Because of the strong neutron absorption between fuel assemblies, source convergence can be very slow, leading to incorrect estimates of the eigenvalue and the eigenfunction. This study examines an alternative fission matrix-based Monte Carlo transport method that takes advantage of the geometry of a storage pool to overcome this difficulty. The method uses Monte Carlo transport to build (essentially) a fission matrix, which is then used to calculate the criticality and the critical flux. This method was tested using a test code on a simple problem containing 8 assemblies in a square pool. The standard Monte Carlo method gave the expected eigenfunction in 5 cases out of 10, while the fission matrix method gave the expected eigenfunction in all 10 cases. In addition, the fission matrix method provides an estimate of the error in the eigenvalue and the eigenfunction, and it allows the user to control this error by running an adequate number of cycles. Because of these advantages, the fission matrix method yields a higher confidence in the results than standard Monte Carlo. We also discuss potential improvements of the method, including the potential for variance reduction techniques. (authors)

  9. SU-E-T-569: Neutron Shielding Calculation Using Analytical and Multi-Monte Carlo Method for Proton Therapy Facility

    SciTech Connect (OSTI)

    Cho, S; Shin, E H; Kim, J; Ahn, S H; Chung, K; Kim, D-H; Han, Y; Choi, D H

    2015-06-15

    Purpose: To evaluate the shielding wall design to protect patients, staff and member of the general public for secondary neutron using a simply analytic solution, multi-Monte Carlo code MCNPX, ANISN and FLUKA. Methods: An analytical and multi-Monte Carlo method were calculated for proton facility (Sumitomo Heavy Industry Ltd.) at Samsung Medical Center in Korea. The NCRP-144 analytical evaluation methods, which produced conservative estimates on the dose equivalent values for the shielding, were used for analytical evaluations. Then, the radiation transport was simulated with the multi-Monte Carlo code. The neutron dose at evaluation point is got by the value using the production of the simulation value and the neutron dose coefficient introduced in ICRP-74. Results: The evaluation points of accelerator control room and control room entrance are mainly influenced by the point of the proton beam loss. So the neutron dose equivalent of accelerator control room for evaluation point is 0.651, 1.530, 0.912, 0.943 mSv/yr and the entrance of cyclotron room is 0.465, 0.790, 0.522, 0.453 mSv/yr with calculation by the method of NCRP-144 formalism, ANISN, FLUKA and MCNP, respectively. The most of Result of MCNPX and FLUKA using the complicated geometry showed smaller values than Result of ANISN. Conclusion: The neutron shielding for a proton therapy facility has been evaluated by the analytic model and multi-Monte Carlo methods. We confirmed that the setting of shielding was located in well accessible area to people when the proton facility is operated.

  10. Calculation of radiation therapy dose using all particle Monte Carlo transport

    DOE Patents [OSTI]

    Chandler, W.P.; Hartmann-Siantar, C.L.; Rathkopf, J.A.

    1999-02-09

    The actual radiation dose absorbed in the body is calculated using three-dimensional Monte Carlo transport. Neutrons, protons, deuterons, tritons, helium-3, alpha particles, photons, electrons, and positrons are transported in a completely coupled manner, using this Monte Carlo All-Particle Method (MCAPM). The major elements of the invention include: computer hardware, user description of the patient, description of the radiation source, physical databases, Monte Carlo transport, and output of dose distributions. This facilitated the estimation of dose distributions on a Cartesian grid for neutrons, photons, electrons, positrons, and heavy charged-particles incident on any biological target, with resolutions ranging from microns to centimeters. Calculations can be extended to estimate dose distributions on general-geometry (non-Cartesian) grids for biological and/or non-biological media. 57 figs.

  11. Calculation of radiation therapy dose using all particle Monte Carlo transport

    DOE Patents [OSTI]

    Chandler, William P.; Hartmann-Siantar, Christine L.; Rathkopf, James A.

    1999-01-01

    The actual radiation dose absorbed in the body is calculated using three-dimensional Monte Carlo transport. Neutrons, protons, deuterons, tritons, helium-3, alpha particles, photons, electrons, and positrons are transported in a completely coupled manner, using this Monte Carlo All-Particle Method (MCAPM). The major elements of the invention include: computer hardware, user description of the patient, description of the radiation source, physical databases, Monte Carlo transport, and output of dose distributions. This facilitated the estimation of dose distributions on a Cartesian grid for neutrons, photons, electrons, positrons, and heavy charged-particles incident on any biological target, with resolutions ranging from microns to centimeters. Calculations can be extended to estimate dose distributions on general-geometry (non-Cartesian) grids for biological and/or non-biological media.

  12. A Proposal for a Standard Interface Between Monte Carlo Tools And One-Loop Programs

    SciTech Connect (OSTI)

    Binoth, T.; Boudjema, F.; Dissertori, G.; Lazopoulos, A.; Denner, A.; Dittmaier, S.; Frederix, R.; Greiner, N.; Hoeche, Stefan; Giele, W.; Skands, P.; Winter, J.; Gleisberg, T.; Archibald, J.; Heinrich, G.; Krauss, F.; Maitre, D.; Huber, M.; Huston, J.; Kauer, N.; Maltoni, F.; /Louvain U., CP3 /Milan Bicocca U. /INFN, Turin /Turin U. /Granada U., Theor. Phys. Astrophys. /CERN /NIKHEF, Amsterdam /Heidelberg U. /Oxford U., Theor. Phys.

    2011-11-11

    Many highly developed Monte Carlo tools for the evaluation of cross sections based on tree matrix elements exist and are used by experimental collaborations in high energy physics. As the evaluation of one-loop matrix elements has recently been undergoing enormous progress, the combination of one-loop matrix elements with existing Monte Carlo tools is on the horizon. This would lead to phenomenological predictions at the next-to-leading order level. This note summarises the discussion of the next-to-leading order multi-leg (NLM) working group on this issue which has been taking place during the workshop on Physics at TeV Colliders at Les Houches, France, in June 2009. The result is a proposal for a standard interface between Monte Carlo tools and one-loop matrix element programs.

  13. An Advanced Neutronic Analysis Toolkit with Inline Monte Carlo capability for BHTR Analysis

    SciTech Connect (OSTI)

    William R. Martin; John C. Lee

    2009-12-30

    Monte Carlo capability has been combined with a production LWR lattice physics code to allow analysis of high temperature gas reactor configurations, accounting for the double heterogeneity due to the TRISO fuel. The Monte Carlo code MCNP5 has been used in conjunction with CPM3, which was the testbench lattice physics code for this project. MCNP5 is used to perform two calculations for the geometry of interest, one with homogenized fuel compacts and the other with heterogeneous fuel compacts, where the TRISO fuel kernels are resolved by MCNP5.

  14. Monte Carlo modeling of transport in PbSe nanocrystal films

    SciTech Connect (OSTI)

    Carbone, I. Carter, S. A.; Zimanyi, G. T.

    2013-11-21

    A Monte Carlo hopping model was developed to simulate electron and hole transport in nanocrystalline PbSe films. Transport is carried out as a series of thermally activated hopping events between neighboring sites on a cubic lattice. Each site, representing an individual nanocrystal, is assigned a size-dependent electronic structure, and the effects of particle size, charging, interparticle coupling, and energetic disorder on electron and hole mobilities were investigated. Results of simulated field-effect measurements confirm that electron mobilities and conductivities at constant carrier densities increase with particle diameter by an order of magnitude up to 5?nm and begin to decrease above 6?nm. We find that as particle size increases, fewer hops are required to traverse the same distance and that site energy disorder significantly inhibits transport in films composed of smaller nanoparticles. The dip in mobilities and conductivities at larger particle sizes can be explained by a decrease in tunneling amplitudes and by charging penalties that are incurred more frequently when carriers are confined to fewer, larger nanoparticles. Using a nearly identical set of parameter values as the electron simulations, hole mobility simulations confirm measurements that increase monotonically with particle size over two orders of magnitude.

  15. Experimental and Monte Carlo evaluation of Eclipse treatment planning system for effects on dose distribution of the hip prostheses

    SciTech Connect (OSTI)

    atl?, Serap; Tan?r, Gne?

    2013-10-01

    The present study aimed to investigate the effects of titanium, titanium alloy, and stainless steel hip prostheses on dose distribution based on the Monte Carlo simulation method, as well as the accuracy of the Eclipse treatment planning system (TPS) at 6 and 18 MV photon energies. In the present study the pencil beam convolution (PBC) method implemented in the Eclipse TPS was compared to the Monte Carlo method and ionization chamber measurements. The present findings show that if high-Z material is used in prosthesis, large dose changes can occur due to scattering. The variance in dose observed in the present study was dependent on material type, density, and atomic number, as well as photon energy; as photon energy increased back scattering decreased. The dose perturbation effect of hip prostheses was significant and could not be predicted accurately by the PBC method for hip prostheses. The findings show that for accurate dose calculation the Monte Carlo-based TPS should be used in patients with hip prostheses.

  16. Monte Carlo semi-empirical model for Si(Li) x-ray detector: Differences between nominal and fitted parameters

    SciTech Connect (OSTI)

    Lopez-Pino, N.; Padilla-Cabal, F.; Garcia-Alvarez, J. A.; Vazquez, L.; D'Alessandro, K.; Correa-Alfonso, C. M.; Godoy, W.; Maidana, N. L.; Vanin, V. R.

    2013-05-06

    A detailed characterization of a X-ray Si(Li) detector was performed to obtain the energy dependence of efficiency in the photon energy range of 6.4 - 59.5 keV, which was measured and reproduced by Monte Carlo (MC) simulations. Significant discrepancies between MC and experimental values were found when the manufacturer parameters of the detector were used in the simulation. A complete Computerized Tomography (CT) detector scan allowed to find the correct crystal dimensions and position inside the capsule. The computed efficiencies with the resulting detector model differed with the measured values no more than 10% in most of the energy range.

  17. MO-G-BRF-09: Investigating Magnetic Field Dose Effects in Mice: A Monte Carlo Study

    SciTech Connect (OSTI)

    Rubinstein, A; Guindani, M; Followill, D; Melancon, A; Hazle, J; Court, L

    2014-06-15

    Purpose: In MRI-linac treatments, radiation dose distributions are affected by magnetic fields, especially at high-density/low-density interfaces. Radiobiological consequences of magnetic field dose effects are presently unknown; therefore, preclinical studies are needed to ensure the safe clinical use of MRI-linacs. This study investigates the optimal combination of beam energy and magnetic field strength needed for preclinical murine studies. Methods: The Monte Carlo code MCNP6 was used to simulate the effects of a magnetic field when irradiating a mouse-sized lung phantom with a 1.0cmx1.0cm photon beam. Magnetic field effects were examined using various beam energies (225kVp, 662keV[Cs-137], and 1.25MeV[Co-60]) and magnetic field strengths (0.75T, 1.5T, and 3T). The resulting dose distributions were compared to Monte Carlo results for humans with various field sizes and patient geometries using a 6MV/1.5T MRI-linac. Results: In human simulations, the addition of a 1.5T magnetic field caused an average dose increase of 49% (range:36%60%) to lung at the soft tissue-to-lung interface and an average dose decrease of 30% (range:25%36%) at the lung-to-soft tissue interface. In mouse simulations, the magnetic fields had no effect on the 225kVp dose distribution. The dose increases for the Cs-137 beam were 12%, 33%, and 49% for 0.75T, 1.5T, and 3.0T magnetic fields, respectively while the dose decreases were 7%, 23%, and 33%. For the Co-60 beam, the dose increases were 14%, 45%, and 41%, and the dose decreases were 18%, 35%, and 35%. Conclusion: The magnetic field dose effects observed in mouse phantoms using a Co-60 beam with 1.5T or 3T fields and a Cs-137 beam with a 3T field compare well with those seen in simulated human treatments with an MRI-linac. These irradiator/magnet combinations are suitable for preclinical studies investigating potential biological effects of delivering radiation therapy in the presence of a magnetic field. Partially funded by Elekta.

  18. A Monte Carlo study of reflection electron energy loss spectroscopy spectrum of a carbon contaminated surface

    SciTech Connect (OSTI)

    Da, B.; Li, Z. Y.; Chang, H. C.; Ding, Z. J.; Mao, S. F.

    2014-09-28

    It has been experimentally found that the carbon surface contamination influences strongly the spectrum signals in reflection electron energy loss spectroscopy (REELS) especially at low primary electron energy. However, there is still little theoretical work dealing with the carbon contamination effect in REELS. Such a work is required to predict REELS spectrum for layered structural sample, providing an understanding of the experimental phenomena observed. In this study, we present a numerical calculation result on the spatially varying differential inelastic mean free path for a sample made of a carbon contamination layer of varied thickness on a SrTiO{sub 3} substrate. A Monte Carlo simulation model for electron interaction with a layered structural sample is built by combining this inelastic scattering cross-section with the Mott's cross-section for electron elastic scattering. The simulation results have clearly shown that the contribution of the electron energy loss from carbon surface contamination increases with decreasing primary energy due to increased individual scattering processes along trajectory parts carbon contamination layer. Comparison of the simulated spectra for different thicknesses of the carbon contamination layer and for different primary electron energies with experimental spectra clearly identifies that the carbon contamination in the measured sample was in the form of discontinuous islands other than the uniform film.

  19. Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC): Fundamentals and Applications

    SciTech Connect (OSTI)

    Xu, Haixuan; Osetskiy, Yury N; Stoller, Roger E

    2012-01-01

    The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on a much longer time scale. The observation that the dimer method preferentially finds the saddle point (SP) with the lowest energy is investigated and found to be true only for defects with high symmetry. In order to estimate the fidelity of dynamics and accuracy of the simulation time, a general criterion is proposed and applied to two representative problems. Applications of SEAKMC for investigating the diffusion of interstitials and vacancies in bcc iron are presented and compared directly with MD simulations, demonstrating that SEAKMC provides results that formerly could be obtained only through MD. The correlation factor for interstitial diffusion in the dumbbell configuration, which is extremely difficult to obtain using MD, is predicted using SEAKMC. The limitations of SEAKMC are also discussed. The paper presents a comprehensive picture of the SEAKMC method in both its unique predictive capabilities and technically important details.

  20. Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Kung, Y. F.; Chen, C. -C.; Wang, Yao; Huang, E. W.; Nowadnick, E. A.; Moritz, B.; Scalettar, R. T.; Johnston, S.; Devereaux, T. P.

    2016-04-29

    Here, we characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understandingmore » of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.« less

  1. EchoSeed Model 6733 Iodine-125 brachytherapy source: Improved dosimetric characterization using the MCNP5 Monte Carlo code

    SciTech Connect (OSTI)

    Mosleh-Shirazi, M. A.; Hadad, K.; Faghihi, R.; Baradaran-Ghahfarokhi, M.; Naghshnezhad, Z.; Meigooni, A. S.

    2012-08-15

    This study primarily aimed to obtain the dosimetric characteristics of the Model 6733 {sup 125}I seed (EchoSeed) with improved precision and accuracy using a more up-to-date Monte-Carlo code and data (MCNP5) compared to previously published results, including an uncertainty analysis. Its secondary aim was to compare the results obtained using the MCNP5, MCNP4c2, and PTRAN codes for simulation of this low-energy photon-emitting source. The EchoSeed geometry and chemical compositions together with a published {sup 125}I spectrum were used to perform dosimetric characterization of this source as per the updated AAPM TG-43 protocol. These simulations were performed in liquid water material in order to obtain the clinically applicable dosimetric parameters for this source model. Dose rate constants in liquid water, derived from MCNP4c2 and MCNP5 simulations, were found to be 0.993 cGyh{sup -1} U{sup -1} ({+-}1.73%) and 0.965 cGyh{sup -1} U{sup -1} ({+-}1.68%), respectively. Overall, the MCNP5 derived radial dose and 2D anisotropy functions results were generally closer to the measured data (within {+-}4%) than MCNP4c and the published data for PTRAN code (Version 7.43), while the opposite was seen for dose rate constant. The generally improved MCNP5 Monte Carlo simulation may be attributed to a more recent and accurate cross-section library. However, some of the data points in the results obtained from the above-mentioned Monte Carlo codes showed no statistically significant differences. Derived dosimetric characteristics in liquid water are provided for clinical applications of this source model.

  2. First collision source method for coupling Monte Carlo and discrete ordinates for localized source problems

    SciTech Connect (OSTI)

    Alcouffe, R.E.

    1985-01-01

    A difficult class of problems for the discrete-ordinates neutral particle transport method is to accurately compute the flux due to a spatially localized source. Because the transport equation is solved for discrete directions, the so-called ray effect causes the flux at space points far from the source to be inaccurate. Thus, in general, discrete ordinates would not be the method of choice to solve such problems. It is better suited for calculating problems with significant scattering. The Monte Carlo method is suited to localized source problems, particularly if the amount of collisional interactions in minimal. However, if there are many scattering collisions and the flux at all space points is desired, then the Monte Carlo method becomes expensive. To take advantage of the attributes of both approaches, we have devised a first collision source method to combine the Monte Carlo and discrete-ordinates solutions. That is, particles are tracked from the source to their first scattering collision and tallied to produce a source for the discrete-ordinates calculation. A scattered flux is then computed by discrete ordinates, and the total flux is the sum of the Monte Carlo and discrete ordinates calculated fluxes. In this paper, we present calculational results using the MCNP and TWODANT codes for selected two-dimensional problems that show the effectiveness of this method.

  3. K-effective of the world: and other concerns for Monte Carlo Eigenvalue calculations

    SciTech Connect (OSTI)

    Brown, Forrest B

    2010-01-01

    Monte Carlo methods have been used to compute k{sub eff} and the fundamental model eigenfunction of critical systems since the 1950s. Despite the sophistication of today's Monte Carlo codes for representing realistic geometry and physics interactions, correct results can be obtained in criticality problems only if users pay attention to source convergence in the Monte Carlo iterations and to running a sufficient number of neutron histories to adequately sample all significant regions of the problem. Recommended best practices for criticality calculations are reviewed and applied to several practical problems for nuclear reactors and criticality safety, including the 'K-effective of the World' problem. Numerical results illustrate the concerns about convergence and bias. The general conclusion is that with today's high-performance computers, improved understanding of the theory, new tools for diagnosing convergence (e.g., Shannon entropy of the fission distribution), and clear practical guidance for performing calculations, practitioners will have a greater degree of confidence than ever of obtaining correct results for Monte Carlo criticality calculations.

  4. Green's function Monte Carlo calculation for the ground state of helium trimers

    SciTech Connect (OSTI)

    Cabral, F.; Kalos, M.H.

    1981-02-01

    The ground state energy of weakly bound boson trimers interacting via Lennard-Jones (12,6) pair potentials is calculated using a Monte Carlo Green's Function Method. Threshold coupling constants for self binding are obtained by extrapolation to zero binding.

  5. Evaluation of vectorized Monte Carlo algorithms on GPUs for a neutron Eigenvalue problem

    SciTech Connect (OSTI)

    Du, X.; Liu, T.; Ji, W.; Xu, X. G.; Brown, F. B.

    2013-07-01

    Conventional Monte Carlo (MC) methods for radiation transport computations are 'history-based', which means that one particle history at a time is tracked. Simulations based on such methods suffer from thread divergence on the graphics processing unit (GPU), which severely affects the performance of GPUs. To circumvent this limitation, event-based vectorized MC algorithms can be utilized. A versatile software test-bed, called ARCHER - Accelerated Radiation-transport Computations in Heterogeneous Environments - was used for this study. ARCHER facilitates the development and testing of a MC code based on the vectorized MC algorithm implemented on GPUs by using NVIDIA's Compute Unified Device Architecture (CUDA). The ARCHER{sub GPU} code was designed to solve a neutron eigenvalue problem and was tested on a NVIDIA Tesla M2090 Fermi card. We found that although the vectorized MC method significantly reduces the occurrence of divergent branching and enhances the warp execution efficiency, the overall simulation speed is ten times slower than the conventional history-based MC method on GPUs. By analyzing detailed GPU profiling information from ARCHER, we discovered that the main reason was the large amount of global memory transactions, causing severe memory access latency. Several possible solutions to alleviate the memory latency issue are discussed. (authors)

  6. Iterative reconstruction using a Monte Carlo based system transfer matrix for dedicated breast positron emission tomography

    SciTech Connect (OSTI)

    Saha, Krishnendu; Straus, Kenneth J.; Glick, Stephen J.; Chen, Yu.

    2014-08-28

    To maximize sensitivity, it is desirable that ring Positron Emission Tomography (PET) systems dedicated for imaging the breast have a small bore. Unfortunately, due to parallax error this causes substantial degradation in spatial resolution for objects near the periphery of the breast. In this work, a framework for computing and incorporating an accurate system matrix into iterative reconstruction is presented in an effort to reduce spatial resolution degradation towards the periphery of the breast. The GATE Monte Carlo Simulation software was utilized to accurately model the system matrix for a breast PET system. A strategy for increasing the count statistics in the system matrix computation and for reducing the system element storage space was used by calculating only a subset of matrix elements and then estimating the rest of the elements by using the geometric symmetry of the cylindrical scanner. To implement this strategy, polar voxel basis functions were used to represent the object, resulting in a block-circulant system matrix. Simulation studies using a breast PET scanner model with ring geometry demonstrated improved contrast at 45% reduced noise level and 1.5 to 3 times resolution performance improvement when compared to MLEM reconstruction using a simple line-integral model. The GATE based system matrix reconstruction technique promises to improve resolution and noise performance and reduce image distortion at FOV periphery compared to line-integral based system matrix reconstruction.

  7. Monte Carlo modeling of neutron and gamma-ray imaging systems

    SciTech Connect (OSTI)

    Hall, J.

    1996-04-01

    Detailed numerical prototypes are essential to design of efficient and cost-effective neutron and gamma-ray imaging systems. We have exploited the unique capabilities of an LLNL-developed radiation transport code (COG) to develop code modules capable of simulating the performance of neutron and gamma-ray imaging systems over a wide range of source energies. COG allows us to simulate complex, energy-, angle-, and time-dependent radiation sources, model 3-dimensional system geometries with ``real world`` complexity, specify detailed elemental and isotopic distributions and predict the responses of various types of imaging detectors with full Monte Carlo accuray. COG references detailed, evaluated nuclear interaction databases allowingusers to account for multiple scattering, energy straggling, and secondary particle production phenomena which may significantly effect the performance of an imaging system by may be difficult or even impossible to estimate using simple analytical models. This work presents examples illustrating the use of these routines in the analysis of industrial radiographic systems for thick target inspection, nonintrusive luggage and cargoscanning systems, and international treaty verification.

  8. A Monte Carlo algorithm for computing SESANS correlation functions...

    Office of Scientific and Technical Information (OSTI)

    The simulation results accurately reproduce the exact expressions of these two models. To further test the algo- rithm for many-body systems, two liquid models are considered, ...

  9. Monte Carlo studies of medium-size telescope designs for the Cherenkov Telescope Array

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wood, M. D.; Jogler, T.; Dumm, J.; Funk, S.

    2015-06-07

    In this paper, we present studies for optimizing the next generation of ground-based imaging atmospheric Cherenkov telescopes (IACTs). Results focus on mid-sized telescopes (MSTs) for CTA, detecting very high energy gamma rays in the energy range from a few hundred GeV to a few tens of TeV. We describe a novel, flexible detector Monte Carlo package, FAST (FAst Simulation for imaging air cherenkov Telescopes), that we use to simulate different array and telescope designs. The simulation is somewhat simplified to allow for efficient exploration over a large telescope design parameter space. We investigate a wide range of telescope performance parametersmore » including optical resolution, camera pixel size, and light collection area. In order to ensure a comparison of the arrays at their maximum sensitivity, we analyze the simulations with the most sensitive techniques used in the field, such as maximum likelihood template reconstruction and boosted decision trees for background rejection. Choosing telescope design parameters representative of the proposed Davies–Cotton (DC) and Schwarzchild–Couder (SC) MST designs, we compare the performance of the arrays by examining the gamma-ray angular resolution and differential point-source sensitivity. We further investigate the array performance under a wide range of conditions, determining the impact of the number of telescopes, telescope separation, night sky background, and geomagnetic field. We find a 30–40% improvement in the gamma-ray angular resolution at all energies when comparing arrays with an equal number of SC and DC telescopes, significantly enhancing point-source sensitivity in the MST energy range. Finally, we attribute the increase in point-source sensitivity to the improved optical point-spread function and smaller pixel size of the SC telescope design.« less

  10. Collapse transitions in thermosensitive multi-block copolymers: A Monte Carlo study

    SciTech Connect (OSTI)

    Rissanou, Anastassia N.; Tzeli, Despoina S.; Anastasiadis, Spiros H.; Bitsanis, Ioannis A.

    2014-05-28

    Monte Carlo simulations are performed on a simple cubic lattice to investigate the behavior of a single linear multiblock copolymer chain of various lengths N. The chain of type (A{sub n}B{sub n}){sub m} consists of alternating A and B blocks, where A are solvophilic and B are solvophobic and N = 2nm. The conformations are classified in five cases of globule formation by the solvophobic blocks of the chain. The dependence of globule characteristics on the molecular weight and on the number of blocks, which participate in their formation, is examined. The focus is on relative high molecular weight blocks (i.e., N in the range of 5005000 units) and very differing energetic conditions for the two blocks (very goodalmost athermal solvent for A and bad solvent for B). A rich phase behavior is observed as a result of the alternating architecture of the multiblock copolymer chain. We trust that thermodynamic equilibrium has been reached for chains of N up to 2000 units; however, for longer chains kinetic entrapments are observed. The comparison among equivalent globules consisting of different number of B-blocks shows that the more the solvophobic blocks constituting the globule the bigger its radius of gyration and the looser its structure. Comparisons between globules formed by the solvophobic blocks of the multiblock copolymer chain and their homopolymer analogs highlight the important role of the solvophilic A-blocks.

  11. Development of Subspace-based Hybrid Monte Carlo-Deterministric Algorithms for Reactor Physics Calculations

    SciTech Connect (OSTI)

    Abdel-Khalik, Hany S.; Zhang, Qiong

    2014-05-20

    The development of hybrid Monte-Carlo-Deterministic (MC-DT) approaches, taking place over the past few decades, have primarily focused on shielding and detection applications where the analysis requires a small number of responses, i.e. at the detector locations(s). This work further develops a recently introduced global variance reduction approach, denoted by the SUBSPACE approach is designed to allow the use of MC simulation, currently limited to benchmarking calculations, for routine engineering calculations. By way of demonstration, the SUBSPACE approach is applied to assembly level calculations used to generate the few-group homogenized cross-sections. These models are typically expensive and need to be executed in the order of 103 - 105 times to properly characterize the few-group cross-sections for downstream core-wide calculations. Applicability to k-eigenvalue core-wide models is also demonstrated in this work. Given the favorable results obtained in this work, we believe the applicability of the MC method for reactor analysis calculations could be realized in the near future.

  12. A Monte Carlo Analysis of Gas Centrifuge Enrichment Plant Process Load Cell Data

    SciTech Connect (OSTI)

    Garner, James R; Whitaker, J Michael

    2013-01-01

    As uranium enrichment plants increase in number, capacity, and types of separative technology deployed (e.g., gas centrifuge, laser, etc.), more automated safeguards measures are needed to enable the IAEA to maintain safeguards effectiveness in a fiscally constrained environment. Monitoring load cell data can significantly increase the IAEA s ability to efficiently achieve the fundamental safeguards objective of confirming operations as declared (i.e., no undeclared activities), but care must be taken to fully protect the operator s proprietary and classified information related to operations. Staff at ORNL, LANL, JRC/ISPRA, and University of Glasgow are investigating monitoring the process load cells at feed and withdrawal (F/W) stations to improve international safeguards at enrichment plants. A key question that must be resolved is what is the necessary frequency of recording data from the process F/W stations? Several studies have analyzed data collected at a fixed frequency. This paper contributes to load cell process monitoring research by presenting an analysis of Monte Carlo simulations to determine the expected errors caused by low frequency sampling and its impact on material balance calculations.

  13. The hydrophobic effect in a simple isotropic water-like model: Monte Carlo study

    SciTech Connect (OSTI)

    Huš, Matej; Urbic, Tomaz

    2014-04-14

    Using Monte Carlo computer simulations, we show that a simple isotropic water-like model with two characteristic lengths can reproduce the hydrophobic effect and the solvation properties of small and large non-polar solutes. Influence of temperature, pressure, and solute size on the thermodynamic properties of apolar solute solvation in a water model was systematically studied, showing two different solvation regimes. Small particles can fit into the cavities around the solvent particles, inducing additional order in the system and lowering the overall entropy. Large particles force the solvent to disrupt their network, increasing the entropy of the system. At low temperatures, the ordering effect of small solutes is very pronounced. Above the cross-over temperature, which strongly depends on the solute size, the entropy change becomes strictly positive. Pressure dependence was also investigated, showing a “cross-over pressure” where the entropy and enthalpy of solvation are the lowest. These results suggest two fundamentally different solvation mechanisms, as observed experimentally in water and computationally in various water-like models.

  14. “Full Model” Nuclear Data and Covariance Evaluation Process Using TALYS, Total Monte Carlo and Backward-forward Monte Carlo

    SciTech Connect (OSTI)

    Bauge, E.

    2015-01-15

    The “Full model” evaluation process, that is used in CEA DAM DIF to evaluate nuclear data in the continuum region, makes extended use of nuclear models implemented in the TALYS code to account for experimental data (both differential and integral) by varying the parameters of these models until a satisfactory description of these experimental data is reached. For the evaluation of the covariance data associated with this evaluated data, the Backward-forward Monte Carlo (BFMC) method was devised in such a way that it mirrors the process of the “Full model” evaluation method. When coupled with the Total Monte Carlo method via the T6 system developed by NRG Petten, the BFMC method allows to make use of integral experiments to constrain the distribution of model parameters, and hence the distribution of derived observables and their covariance matrix. Together, TALYS, TMC, BFMC, and T6, constitute a powerful integrated tool for nuclear data evaluation, that allows for evaluation of nuclear data and the associated covariance matrix, all at once, making good use of all the available experimental information to drive the distribution of the model parameters and the derived observables.

  15. Implementation, capabilities, and benchmarking of Shift, a massively parallel Monte Carlo radiation transport code

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Pandya, Tara M.; Johnson, Seth R.; Evans, Thomas M.; Davidson, Gregory G.; Hamilton, Steven P.; Godfrey, Andrew T.

    2015-12-21

    This paper discusses the implementation, capabilities, and validation of Shift, a massively parallel Monte Carlo radiation transport package developed and maintained at Oak Ridge National Laboratory. It has been developed to scale well from laptop to small computing clusters to advanced supercomputers. Special features of Shift include hybrid capabilities for variance reduction such as CADIS and FW-CADIS, and advanced parallel decomposition and tally methods optimized for scalability on supercomputing architectures. Shift has been validated and verified against various reactor physics benchmarks and compares well to other state-of-the-art Monte Carlo radiation transport codes such as MCNP5, CE KENO-VI, and OpenMC. Somemore » specific benchmarks used for verification and validation include the CASL VERA criticality test suite and several Westinghouse AP1000® problems. These benchmark and scaling studies show promising results.« less

  16. Implementation, capabilities, and benchmarking of Shift, a massively parallel Monte Carlo radiation transport code

    SciTech Connect (OSTI)

    Pandya, Tara M.; Johnson, Seth R.; Evans, Thomas M.; Davidson, Gregory G.; Hamilton, Steven P.; Godfrey, Andrew T.

    2015-12-21

    This paper discusses the implementation, capabilities, and validation of Shift, a massively parallel Monte Carlo radiation transport package developed and maintained at Oak Ridge National Laboratory. It has been developed to scale well from laptop to small computing clusters to advanced supercomputers. Special features of Shift include hybrid capabilities for variance reduction such as CADIS and FW-CADIS, and advanced parallel decomposition and tally methods optimized for scalability on supercomputing architectures. Shift has been validated and verified against various reactor physics benchmarks and compares well to other state-of-the-art Monte Carlo radiation transport codes such as MCNP5, CE KENO-VI, and OpenMC. Some specific benchmarks used for verification and validation include the CASL VERA criticality test suite and several Westinghouse AP1000® problems. These benchmark and scaling studies show promising results.

  17. Capabilities, Implementation, and Benchmarking of Shift, a Massively Parallel Monte Carlo Radiation Transport Code

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Pandya, Tara M; Johnson, Seth R; Evans, Thomas M; Davidson, Gregory G; Hamilton, Steven P; Godfrey, Andrew T

    2016-01-01

    This work discusses the implementation, capabilities, and validation of Shift, a massively parallel Monte Carlo radiation transport package developed and maintained at Oak Ridge National Laboratory. It has been developed to scale well from laptop to small computing clusters to advanced supercomputers. Special features of Shift include hybrid capabilities for variance reduction such as CADIS and FW-CADIS, and advanced parallel decomposition and tally methods optimized for scalability on supercomputing architectures. Shift has been validated and verified against various reactor physics benchmarks and compares well to other state-of-the-art Monte Carlo radiation transport codes such as MCNP5, CE KENO-VI, and OpenMC. Somemorespecific benchmarks used for verification and validation include the CASL VERA criticality test suite and several Westinghouse AP1000 R problems. These benchmark and scaling studies show promising results.less

  18. Rotational fluctuation of molecules in quantum clusters. I. Path integral hybrid Monte Carlo algorithm

    SciTech Connect (OSTI)

    Miura, Shinichi [Institute for Molecular Science, 38 Myodaiji, Okazaki 444-8585 (Japan)

    2007-03-21

    In this paper, we present a path integral hybrid Monte Carlo (PIHMC) method for rotating molecules in quantum fluids. This is an extension of our PIHMC for correlated Bose fluids [S. Miura and J. Tanaka, J. Chem. Phys. 120, 2160 (2004)] to handle the molecular rotation quantum mechanically. A novel technique referred to be an effective potential of quantum rotation is introduced to incorporate the rotational degree of freedom in the path integral molecular dynamics or hybrid Monte Carlo algorithm. For a permutation move to satisfy Bose statistics, we devise a multilevel Metropolis method combined with a configurational-bias technique for efficiently sampling the permutation and the associated atomic coordinates. Then, we have applied the PIHMC to a helium-4 cluster doped with a carbonyl sulfide molecule. The effects of the quantum rotation on the solvation structure and energetics were examined. Translational and rotational fluctuations of the dopant in the superfluid cluster were also analyzed.

  19. Residual Monte Carlo high-order solver for Moment-Based Accelerated Thermal Radiative Transfer equations

    SciTech Connect (OSTI)

    Willert, Jeffrey Park, H.

    2014-11-01

    In this article we explore the possibility of replacing Standard Monte Carlo (SMC) transport sweeps within a Moment-Based Accelerated Thermal Radiative Transfer (TRT) algorithm with a Residual Monte Carlo (RMC) formulation. Previous Moment-Based Accelerated TRT implementations have encountered trouble when stochastic noise from SMC transport sweeps accumulates over several iterations and pollutes the low-order system. With RMC we hope to significantly lower the build-up of statistical error at a much lower cost. First, we display encouraging results for a zero-dimensional test problem. Then, we demonstrate that we can achieve a lower degree of error in two one-dimensional test problems by employing an RMC transport sweep with multiple orders of magnitude fewer particles per sweep. We find that by reformulating the high-order problem, we can compute more accurate solutions at a fraction of the cost.

  20. Development of a generalized perturbation theory method for sensitivity analysis using continuous-energy Monte Carlo methods

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Perfetti, Christopher M.; Rearden, Bradley T.

    2016-03-01

    The sensitivity and uncertainty analysis tools of the ORNL SCALE nuclear modeling and simulation code system that have been developed over the last decade have proven indispensable for numerous application and design studies for nuclear criticality safety and reactor physics. SCALE contains tools for analyzing the uncertainty in the eigenvalue of critical systems, but cannot quantify uncertainty in important neutronic parameters such as multigroup cross sections, fuel fission rates, activation rates, and neutron fluence rates with realistic three-dimensional Monte Carlo simulations. A more complete understanding of the sources of uncertainty in these design-limiting parameters could lead to improvements in processmore » optimization, reactor safety, and help inform regulators when setting operational safety margins. A novel approach for calculating eigenvalue sensitivity coefficients, known as the CLUTCH method, was recently explored as academic research and has been found to accurately and rapidly calculate sensitivity coefficients in criticality safety applications. The work presented here describes a new method, known as the GEAR-MC method, which extends the CLUTCH theory for calculating eigenvalue sensitivity coefficients to enable sensitivity coefficient calculations and uncertainty analysis for a generalized set of neutronic responses using high-fidelity continuous-energy Monte Carlo calculations. Here, several criticality safety systems were examined to demonstrate proof of principle for the GEAR-MC method, and GEAR-MC was seen to produce response sensitivity coefficients that agreed well with reference direct perturbation sensitivity coefficients.« less

  1. Non-Covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    | Argonne Leadership Computing Facility DFT, and a box including 64 molecules. By performing benchmark QMC calculations on snapshots of this type, researchers are able to ascertain DFT errors. Dario Alfè, University College London Non-Covalent Bonding in Complex Molecular Systems with Quantum Monte Carlo PI Name: Dario Alfe PI Email: d.alfe@ucl.ac.uk Institution: University College London Allocation Program: INCITE Allocation Hours at ALCF: 56 Million Year: 2014 Research Domain: Materials

  2. Fullrmc, A Rigid Body Reverse Monte Carlo Modeling Package Enabled With

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Machine Learning And Artificial Intelligence - Joint Center for Energy Storage Research January 22, 2016, Research Highlights Fullrmc, A Rigid Body Reverse Monte Carlo Modeling Package Enabled With Machine Learning And Artificial Intelligence Liquid Sulfur. Sx≤8 molecules recognized and built upon modelling Scientific Achievement Novel approach to reverse modelling atomic and molecular systems from a set of experimental data and constraints. New fitting concepts such as 'Group',

  3. Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.; Kim, Jeongnim; von Lilienfeld, O. Anatole

    2014-06-12

    Van der Waals forces are notoriously difficult to account for from first principles. We perform extensive calculation to assess the usefulness and validity of diffusion quantum Monte Carlo when applied to van der Waals forces. We present results for noble gas solids and clusters - archetypical van der Waals dominated assemblies, as well as a relevant pi-pi stacking supramolecular complex: DNA + intercalating anti-cancer drug Ellipticine.

  4. PROBLEM DEPENDENT DOPPLER BROADENING OF CONTINUOUS ENERGY CROSS SECTIONS IN THE KENO MONTE CARLO COMPUTER CODE

    SciTech Connect (OSTI)

    Hart, S. W. D.; Maldonado, G. Ivan; Celik, Cihangir; Leal, Luiz C

    2014-01-01

    For many Monte Carlo codes cross sections are generally only created at a set of predetermined temperatures. This causes an increase in error as one moves further and further away from these temperatures in the Monte Carlo model. This paper discusses recent progress in the Scale Monte Carlo module KENO to create problem dependent, Doppler broadened, cross sections. Currently only broadening the 1D cross sections and probability tables is addressed. The approach uses a finite difference method to calculate the temperature dependent cross-sections for the 1D data, and a simple linear-logarithmic interpolation in the square root of temperature for the probability tables. Work is also ongoing to address broadening theS (alpha , beta) tables. With the current approach the temperature dependent cross sections are Doppler broadened before transport starts, and, for all but a few isotopes, the impact on cross section loading is negligible. Results can be compared with those obtained by using multigroup libraries, as KENO currently does interpolation on the multigroup cross sections to determine temperature dependent cross-sections. Current results compare favorably with these expected results.

  5. The GENIE Neutrino Monte Carlo Generator: Physics and User Manual

    SciTech Connect (OSTI)

    Andreopoulos, Costas; Barry, Christopher; Dytman, Steve; Gallagher, Hugh; Golan, Tomasz; Hatcher, Robert; Perdue, Gabriel; Yarba, Julia

    2015-10-19

    GENIE is a suite of products for the experimental neutrino physics community. This suite includes i) a modern software framework for implementing neutrino event generators, a state-of-the-art comprehensive physics model and tools to support neutrino interaction simulation for realistic experimental setups (the Generator product), ii) extensive archives of neutrino, charged-lepton and hadron scattering data and software to produce a comprehensive set of data/MC comparisons (the Comparisons product), and iii) a generator tuning framework and fitting applications (the Tuning product). This book provides the definite guide for the GENIE Generator: It presents the software architecture and a detailed description of its physics model and official tunes. In addition, it provides a rich set of data/MC comparisons that characterise the physics performance of GENIE. Detailed step-by-step instructions on how to install and configure the Generator, run its applications and analyze its outputs are also included.

  6. Correction for FDG PET dose extravasations: Monte Carlo validation and quantitative evaluation of patient studies

    SciTech Connect (OSTI)

    Silva-Rodrguez, Jess Aguiar, Pablo; Servicio de Medicina Nuclear, Complexo Hospitalario Universidade de Santiago de Compostela , 15782, Galicia; Grupo de Imaxe Molecular, Instituto de Investigacin Sanitarias , Santiago de Compostela, 15706, Galicia ; Snchez, Manuel; Mosquera, Javier; Luna-Vega, Vctor; Corts, Julia; Garrido, Miguel; Pombar, Miguel; Ruibal, lvaro; Grupo de Imaxe Molecular, Instituto de Investigacin Sanitarias , Santiago de Compostela, 15706, Galicia; Fundacin Tejerina, 28003, Madrid

    2014-05-15

    Purpose: Current procedure guidelines for whole body [18F]fluoro-2-deoxy-D-glucose (FDG)-positron emission tomography (PET) state that studies with visible dose extravasations should be rejected for quantification protocols. Our work is focused on the development and validation of methods for estimating extravasated doses in order to correct standard uptake value (SUV) values for this effect in clinical routine. Methods: One thousand three hundred sixty-seven consecutive whole body FDG-PET studies were visually inspected looking for extravasation cases. Two methods for estimating the extravasated dose were proposed and validated in different scenarios using Monte Carlo simulations. All visible extravasations were retrospectively evaluated using a manual ROI based method. In addition, the 50 patients with higher extravasated doses were also evaluated using a threshold-based method. Results: Simulation studies showed that the proposed methods for estimating extravasated doses allow us to compensate the impact of extravasations on SUV values with an error below 5%. The quantitative evaluation of patient studies revealed that paravenous injection is a relatively frequent effect (18%) with a small fraction of patients presenting considerable extravasations ranging from 1% to a maximum of 22% of the injected dose. A criterion based on the extravasated volume and maximum concentration was established in order to identify this fraction of patients that might be corrected for paravenous injection effect. Conclusions: The authors propose the use of a manual ROI based method for estimating the effectively administered FDG dose and then correct SUV quantification in those patients fulfilling the proposed criterion.

  7. SU-E-T-238: Monte Carlo Estimation of Cerenkov Dose for Photo-Dynamic Radiotherapy

    SciTech Connect (OSTI)

    Chibani, O; Price, R; Ma, C; Eldib, A; Mora, G

    2014-06-01

    Purpose: Estimation of Cerenkov dose from high-energy megavoltage photon and electron beams in tissue and its impact on the radiosensitization using Protoporphyrine IX (PpIX) for tumor targeting enhancement in radiotherapy. Methods: The GEPTS Monte Carlo code is used to generate dose distributions from 18MV Varian photon beam and generic high-energy (45-MV) photon and (45-MeV) electron beams in a voxel-based tissueequivalent phantom. In addition to calculating the ionization dose, the code scores Cerenkov energy released in the wavelength range 375425 nm corresponding to the pick of the PpIX absorption spectrum (Fig. 1) using the Frank-Tamm formula. Results: The simulations shows that the produced Cerenkov dose suitable for activating PpIX is 4000 to 5500 times lower than the overall radiation dose for all considered beams (18MV, 45 MV and 45 MeV). These results were contradictory to the recent experimental studies by Axelsson et al. (Med. Phys. 38 (2011) p 4127), where Cerenkov dose was reported to be only two orders of magnitude lower than the radiation dose. Note that our simulation results can be corroborated by a simple model where the Frank and Tamm formula is applied for electrons with 2 MeV/cm stopping power generating Cerenkov photons in the 375425 nm range and assuming these photons have less than 1mm penetration in tissue. Conclusion: The Cerenkov dose generated by high-energy photon and electron beams may produce minimal clinical effect in comparison with the photon fluence (or dose) commonly used for photo-dynamic therapy. At the present time, it is unclear whether Cerenkov radiation is a significant contributor to the recently observed tumor regression for patients receiving radiotherapy and PpIX versus patients receiving radiotherapy only. The ongoing study will include animal experimentation and investigation of dose rate effects on PpIX response.

  8. Predicting fissile content of spent nuclear fuel assemblies with the passive neutron Albedo reactivity technique and Monte Carlo code emulation

    SciTech Connect (OSTI)

    Conlin, Jeremy Lloyd; Tobin, Stephen J

    2010-10-13

    There is a great need in the safeguards community to be able to nondestructively quantify the mass of plutonium of a spent nuclear fuel assembly. As part of the Next Generation of Safeguards Initiative, we are investigating several techniques, or detector systems, which, when integrated, will be capable of quantifying the plutonium mass of a spent fuel assembly without dismantling the assembly. This paper reports on the simulation of one of these techniques, the Passive Neutron Albedo Reactivity with Fission Chambers (PNAR-FC) system. The response of this system over a wide range of spent fuel assemblies with different burnup, initial enrichment, and cooling time characteristics is shown. A Monte Carlo method of using these modeled results to estimate the fissile content of a spent fuel assembly has been developed. A few numerical simulations of using this method are shown. Finally, additional developments still needed and being worked on are discussed.

  9. Minibeam radiation therapy for the management of osteosarcomas: A Monte Carlo study

    SciTech Connect (OSTI)

    Martnez-Rovira, I.; Prezado, Y.

    2014-06-15

    Purpose: Minibeam radiation therapy (MBRT) exploits the well-established tissue-sparing effect provided by the combination of submillimetric field sizes and a spatial fractionation of the dose. The aim of this work is to evaluate the feasibility and potential therapeutic gain of MBRT, in comparison with conventional radiotherapy, for osteosarcoma treatments. Methods: Monte Carlo simulations (PENELOPE/PENEASY code) were used as a method to study the dose distributions resulting from MBRT irradiations of a rat femur and a realistic human femur phantoms. As a figure of merit, peak and valley doses and peak-to-valley dose ratios (PVDR) were assessed. Conversion of absorbed dose to normalized total dose (NTD) was performed in the human case. Several field sizes and irradiation geometries were evaluated. Results: It is feasible to deliver a uniform dose distribution in the target while the healthy tissue benefits from a spatial fractionation of the dose. Very high PVDR values (?20) were achieved in the entrance beam path in the rat case. PVDR values ranged from 2 to 9 in the human phantom. NTD{sub 2.0} of 87 Gy might be reached in the tumor in the human femur while the healthy tissues might receive valley NTD{sub 2.0} lower than 20 Gy. The doses in the tumor and healthy tissues might be significantly higher and lower than the ones commonly delivered used in conventional radiotherapy. Conclusions: The obtained dose distributions indicate that a gain in normal tissue sparing might be expected. This would allow the use of higher (and potentially curative) doses in the tumor. Biological experiments are warranted.

  10. SU-D-19A-03: Monte Carlo Investigation of the Mobetron to Perform Modulated Electron Beam Therapy

    SciTech Connect (OSTI)

    Emam, I; Eldib, A; Hosini, M; AlSaeed, E; Ma, C

    2014-06-01

    Purpose: Modulated electron radiotherapy (MERT) has been proposed as a mean of delivering conformal dose to shallow tumors while sparing distal structures and surrounding tissues. In intraoperative radiotherapy (IORT) utilizing Mobetron, an applicator is placed as closely as possible to the suspected cancerous tissues to be treated. In this study we investigate the characteristics of Mobetron electron beams collimated by an in-house prospective electron multileaf collimator (eMLC) and its feasibility for MERT. Methods: IntraOp Mobetron dedicated to perform radiotherapy during surgery was used in the study. It provides several energies (6, 9 and 12 MeV). Dosimetry measurements were performed to obtain percentage depth dose curves (PDD) and profiles for a 10-cm diameter applicator using the PTW MP3/XS 3D-scanning system and the semiflex ion chamber. MCBEAM/MCSIM Monte Carlo codes were used for the treatment head simulation and phantom dose calculation. The design of an electron beam collimation by an eMLC attached to the Mobetron head was also investigated using Monte Carlo simulations. Isodose distributions resulting from eMLC collimated beams were compared to that collimated using cutouts. The design for our Mobetron eMLC is based on our previous experiences with eMLCs designed for clinical linear accelerators. For Mobetron the eMLC is attached to the end of a spacer-mounted rectangular applicator at 50 cm SSD. Steel will be used as the leaf material because other materials would be toxic and will not be suitable for intraoperative applications. Results: Good agreement (within 2%) was achieved between measured and calculated PDD curves and profiles for all available energies. Dose distributiosn provided by the eMLC showed reasonable agreement (?3%/1mm) with those obtained by conventional cutouts. Conclusion: Monte Carlo simulations are capable of modeling Mobetron electron beams with a reliable accuracy. An eMLC attached to the Mobteron treatment head will allow

  11. Oxygen distribution in tumors: A qualitative analysis and modeling study providing a novel Monte Carlo approach

    SciTech Connect (OSTI)

    Lagerlöf, Jakob H.; Kindblom, Jon; Bernhardt, Peter

    2014-09-15

    Purpose: To construct a Monte Carlo (MC)-based simulation model for analyzing the dependence of tumor oxygen distribution on different variables related to tumor vasculature [blood velocity, vessel-to-vessel proximity (vessel proximity), and inflowing oxygen partial pressure (pO{sub 2})]. Methods: A voxel-based tissue model containing parallel capillaries with square cross-sections (sides of 10 μm) was constructed. Green's function was used for diffusion calculations and Michaelis-Menten's kinetics to manage oxygen consumption. The model was tuned to approximately reproduce the oxygenational status of a renal carcinoma; the depth oxygenation curves (DOC) were fitted with an analytical expression to facilitate rapid MC simulations of tumor oxygen distribution. DOCs were simulated with three variables at three settings each (blood velocity, vessel proximity, and inflowing pO{sub 2}), which resulted in 27 combinations of conditions. To create a model that simulated variable oxygen distributions, the oxygen tension at a specific point was randomly sampled with trilinear interpolation in the dataset from the first simulation. Six correlations between blood velocity, vessel proximity, and inflowing pO{sub 2} were hypothesized. Variable models with correlated parameters were compared to each other and to a nonvariable, DOC-based model to evaluate the differences in simulated oxygen distributions and tumor radiosensitivities for different tumor sizes. Results: For tumors with radii ranging from 5 to 30 mm, the nonvariable DOC model tended to generate normal or log-normal oxygen distributions, with a cut-off at zero. The pO{sub 2} distributions simulated with the six-variable DOC models were quite different from the distributions generated with the nonvariable DOC model; in the former case the variable models simulated oxygen distributions that were more similar to in vivo results found in the literature. For larger tumors, the oxygen distributions became truncated in the

  12. A User's Manual for MASH V1.5 - A Monte Carlo Adjoint Shielding Code System

    SciTech Connect (OSTI)

    C. O. Slater; J. M. Barnes; J. O. Johnson; J.D. Drischler

    1998-10-01

    The Monte Carlo ~djoint ~ielding Code System, MASH, calculates neutron and gamma- ray environments and radiation protection factors for armored military vehicles, structures, trenches, and other shielding configurations by coupling a forward discrete ordinates air- over-ground transport calculation with an adjoint Monte Carlo treatment of the shielding geometry. Efficiency and optimum use of computer time are emphasized. The code system includes the GRTUNCL and DORT codes for air-over-ground transport calculations, the MORSE code with the GIFT5 combinatorial geometry package for adjoint shielding calculations, and several peripheral codes that perform the required data preparations, transformations, and coupling functions. The current version, MASH v 1.5, is the successor to the original MASH v 1.0 code system initially developed at Oak Ridge National Laboratory (ORNL). The discrete ordinates calculation determines the fluence on a coupling surface surrounding the shielding geometry due to an external neutron/gamma-ray source. The Monte Carlo calculation determines the effectiveness of the fluence at that surface in causing a response in a detector within the shielding geometry, i.e., the "dose importance" of the coupling surface fluence. A coupling code folds the fluence together with the dose importance, giving the desired dose response. The coupling code can determine the dose response as a function of the shielding geometry orientation relative to the source, distance from the source, and energy response of the detector. This user's manual includes a short description of each code, the input required to execute the code along with some helpful input data notes, and a representative sample problem.

  13. Monte Carlo and renormalization group local effective potentials in scalar field theories at finite temperature

    SciTech Connect (OSTI)

    Shafer, J.D.; Shepard, J.R.

    1997-04-01

    We derive an approximate renormalization group (RG) flow equation for the local effective potential of single-component {phi}{sup 4} field theory at finite temperature. Previous zero-temperature RG equations are recovered in the low- and high-temperature limits, in the latter case, via the phenomenon of dimensional reduction. We numerically solve our RG equations to obtain local effective potentials at finite temperature. These are found to be in excellent agreement with Monte Carlo results, especially when lattice artifacts are accounted for in the RG treatment. {copyright} {ital 1997} {ital The American Physical Society}

  14. Neutron matter with Quantum Monte Carlo: chiral 3N forces and static response

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Buraczynski, M.; Gandolfi, S.; Gezerlis, A.; Schwenk, A.; Tews, I.

    2016-03-01

    Neutron matter is related to the physics of neutron stars and that of neutron-rich nuclei. Moreover, Quantum Monte Carlo (QMC) methods offer a unique way of solving the many-body problem non-perturbatively, providing feedback on features of nuclear interactions and addressing scenarios that are inaccessible to other approaches. Our contribution goes over two recent accomplishments in the theory of neutron matter: a) the fusing of QMC with chiral effective field theory interactions, focusing on local chiral 3N forces, and b) the first attempt to find an ab initio solution to the problem of static response.

  15. Refinement of overlapping local/global iteration method based on Monte Carlo/p-CMFD calculations

    SciTech Connect (OSTI)

    Jo, Y.; Yun, S.; Cho, N. Z.

    2013-07-01

    In this paper, the overlapping local/global (OLG) iteration method based on Monte Carlo/p-CMFD calculations is refined in two aspects. One is the consistent use of estimators to generate homogenized scattering cross sections. Another is that the incident or exiting angular interval is divided into multi-angular bins to modulate albedo boundary conditions for local problems. Numerical tests show that, compared to the one angle bin case in a previous study, the four angle bin case shows significantly improved results. (authors)

  16. Study of DCX reaction on medium nuclei with Monte-Carlo Shell Model

    SciTech Connect (OSTI)

    Wu, H. C.; Gibbs, W. R.

    2010-08-04

    In this work a method is introduced to calculate the DCX reaction in the framework of Monte-Carlo Shell Model (MCSM). To facilitate the use of Zero-temperature formalism of MCSM, the Double-Isobaric-Analog State (DIAS) is derived from the ground state by using isospin shifting operator. The validity of this method is tested by comparing the MCSM results to those of the SU(3) symmetry case. Application of this method to DCX on {sup 56}Fe and {sup 93}Nb is discussed.

  17. Quantized vortices in {sup 4}He droplets: A quantum Monte Carlo study

    SciTech Connect (OSTI)

    Sola, E.; Casulleras, J.; Boronat, J.

    2007-08-01

    We present a diffusion Monte Carlo study of a vortex line excitation attached to the center of a {sup 4}He droplet at zero temperature. The vortex energy is estimated for droplets of increasing number of atoms, from N=70 up to 300, showing a monotonous increase with N. The evolution of the core radius and its associated energy, the core energy, is also studied as a function of N. The core radius is {approx}1 A in the center and increases when approaching the droplet surface; the core energy per unit volume stabilizes at a value 2.8 K{sigma}{sup -3} ({sigma}=2.556 A) for N{>=}200.

  18. W/Z + b bbar/Jets at NLO Using the Monte Carlo MCFM

    SciTech Connect (OSTI)

    John M. Campbell

    2001-05-29

    We summarize recent progress in next-to-leading QCD calculations made using the Monte Carlo MCFM. In particular, we focus on the calculations of p{bar p} {r_arrow} Wb{bar b}, Zb{bar b} and highlight the significant corrections to background estimates for Higgs searches in the channels WH and ZH at the Tevatron. We also report on the current progress of, and strategies for, the calculation of the process p{bar p} {r_arrow} W/Z + 2 jets.

  19. Exponentially-convergent Monte Carlo for the 1-D transport equation

    SciTech Connect (OSTI)

    Peterson, J. R.; Morel, J. E.; Ragusa, J. C.

    2013-07-01

    We define a new exponentially-convergent Monte Carlo method for solving the one-speed 1-D slab-geometry transport equation. This method is based upon the use of a linear discontinuous finite-element trial space in space and direction to represent the transport solution. A space-direction h-adaptive algorithm is employed to restore exponential convergence after stagnation occurs due to inadequate trial-space resolution. This methods uses jumps in the solution at cell interfaces as an error indicator. Computational results are presented demonstrating the efficacy of the new approach. (authors)

  20. Monte Carlo generators for studies of the 3D structure of the nucleon

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Avakian, Harut; D'Alesio, U.; Murgia, F.

    2015-01-23

    In this study, extraction of transverse momentum and space distributions of partons from measurements of spin and azimuthal asymmetries requires development of a self consistent analysis framework, accounting for evolution effects, and allowing control of systematic uncertainties due to variations of input parameters and models. Development of realistic Monte-Carlo generators, accounting for TMD evolution effects, spin-orbit and quark-gluon correlations will be crucial for future studies of quark-gluon dynamics in general and 3D structure of the nucleon in particular.

  1. Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

    SciTech Connect (OSTI)

    Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.

    2014-10-01

    We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, a finding in stark contrast to DAC data.

  2. Benchmark of Atucha-2 PHWR RELAP5-3D control rod model by Monte Carlo MCNP5 core calculation

    SciTech Connect (OSTI)

    Pecchia, M.; D'Auria, F.; Mazzantini, O.

    2012-07-01

    Atucha-2 is a Siemens-designed PHWR reactor under construction in the Republic of Argentina. Its geometrical complexity and peculiarities require the adoption of advanced Monte Carlo codes for performing realistic neutronic simulations. Therefore core models of Atucha-2 PHWR were developed using MCNP5. In this work a methodology was set up to collect the flux in the hexagonal mesh by which the Atucha-2 core is represented. The scope of this activity is to evaluate the effect of obliquely inserted control rod on neutron flux in order to validate the RELAP5-3D{sup C}/NESTLE three dimensional neutron kinetic coupled thermal-hydraulic model, applied by GRNSPG/UNIPI for performing selected transients of Chapter 15 FSAR of Atucha-2. (authors)

  3. Looking for Auger signatures in III-nitride light emitters: A full-band Monte Carlo perspective

    SciTech Connect (OSTI)

    Bertazzi, Francesco Goano, Michele; Zhou, Xiangyu; Calciati, Marco; Ghione, Giovanni; Matsubara, Masahiko; Bellotti, Enrico

    2015-02-09

    Recent experiments of electron emission spectroscopy (EES) on III-nitride light-emitting diodes (LEDs) have shown a correlation between droop onset and hot electron emission at the cesiated surface of the LED p-cap. The observed hot electrons have been interpreted as a direct signature of Auger recombination in the LED active region, as highly energetic Auger-excited electrons would be collected in long-lived satellite valleys of the conduction band so that they would not decay on their journey to the surface across the highly doped p-contact layer. We discuss this interpretation by using a full-band Monte Carlo model based on first-principles electronic structure and lattice dynamics calculations. The results of our analysis suggest that Auger-excited electrons cannot be unambiguously detected in the LED structures used in the EES experiments. Additional experimental and simulative work are necessary to unravel the complex physics of GaN cesiated surfaces.

  4. Monte Carlo study of the depth-dependent fluence perturbation in parallel-plate ionization chambers in electron beams

    SciTech Connect (OSTI)

    Zink, K.; Czarnecki, D.; Voigts-Rhetz, P. von; Looe, H. K.; Harder, D.

    2014-11-01

    Purpose: The electron fluence inside a parallel-plate ionization chamber positioned in a water phantom and exposed to a clinical electron beam deviates from the unperturbed fluence in water in absence of the chamber. One reason for the fluence perturbation is the well-known inscattering effect, whose physical cause is the lack of electron scattering in the gas-filled cavity. Correction factors determined to correct for this effect have long been recommended. However, more recent Monte Carlo calculations have led to some doubt about the range of validity of these corrections. Therefore, the aim of the present study is to reanalyze the development of the fluence perturbation with depth and to review the function of the guard rings. Methods: Spatially resolved Monte Carlo simulations of the dose profiles within gas-filled cavities with various radii in clinical electron beams have been performed in order to determine the radial variation of the fluence perturbation in a coin-shaped cavity, to study the influences of the radius of the collecting electrode and of the width of the guard ring upon the indicated value of the ionization chamber formed by the cavity, and to investigate the development of the perturbation as a function of the depth in an electron-irradiated phantom. The simulations were performed for a primary electron energy of 6 MeV. Results: The Monte Carlo simulations clearly demonstrated a surprisingly large in- and outward electron transport across the lateral cavity boundary. This results in a strong influence of the depth-dependent development of the electron field in the surrounding medium upon the chamber reading. In the buildup region of the depth-dose curve, the inout balance of the electron fluence is positive and shows the well-known dose oscillation near the cavity/water boundary. At the depth of the dose maximum the inout balance is equilibrated, and in the falling part of the depth-dose curve it is negative, as shown here the first time

  5. SU-E-I-28: Evaluating the Organ Dose From Computed Tomography Using Monte Carlo Calculations

    SciTech Connect (OSTI)

    Ono, T; Araki, F

    2014-06-01

    Purpose: To evaluate organ doses from computed tomography (CT) using Monte Carlo (MC) calculations. Methods: A Philips Brilliance CT scanner (64 slice) was simulated using the GMctdospp (IMPS, Germany) based on the EGSnrc user code. The X-ray spectra and a bowtie filter for MC simulations were determined to coincide with measurements of half-value layer (HVL) and off-center ratio (OCR) profile in air. The MC dose was calibrated from absorbed dose measurements using a Farmer chamber and a cylindrical water phantom. The dose distribution from CT was calculated using patient CT images and organ doses were evaluated from dose volume histograms. Results: The HVLs of Al at 80, 100, and 120 kV were 6.3, 7.7, and 8.7 mm, respectively. The calculated HVLs agreed with measurements within 0.3%. The calculated and measured OCR profiles agreed within 3%. For adult head scans (CTDIvol) =51.4 mGy), mean doses for brain stem, eye, and eye lens were 23.2, 34.2, and 37.6 mGy, respectively. For pediatric head scans (CTDIvol =35.6 mGy), mean doses for brain stem, eye, and eye lens were 19.3, 24.5, and 26.8 mGy, respectively. For adult chest scans (CTDIvol=19.0 mGy), mean doses for lung, heart, and spinal cord were 21.1, 22.0, and 15.5 mGy, respectively. For adult abdominal scans (CTDIvol=14.4 mGy), the mean doses for kidney, liver, pancreas, spleen, and spinal cord were 17.4, 16.5, 16.8, 16.8, and 13.1 mGy, respectively. For pediatric abdominal scans (CTDIvol=6.76 mGy), mean doses for kidney, liver, pancreas, spleen, and spinal cord were 8.24, 8.90, 8.17, 8.31, and 6.73 mGy, respectively. In head scan, organ doses were considerably different from CTDIvol values. Conclusion: MC dose distributions calculated by using patient CT images are useful to evaluate organ doses absorbed to individual patients.

  6. TH-A-19A-10: Fast Four Dimensional Monte Carlo Dose Computations for Proton Therapy of Lung Cancer

    SciTech Connect (OSTI)

    Mirkovic, D; Titt, U; Mohan, R; Yepes, P

    2014-06-15

    Purpose: To develop and validate a fast and accurate four dimensional (4D) Monte Carlo (MC) dose computation system for proton therapy of lung cancer and other thoracic and abdominal malignancies in which the delivered dose distributions can be affected by respiratory motion of the patient. Methods: A 4D computer tomography (CT) scan for a lung cancer patient treated with protons in our clinic was used to create a time dependent patient model using our in-house, MCNPX-based Monte Carlo system (“MC{sup 2}”). The beam line configurations for two passively scattered proton beams used in the actual treatment were extracted from the clinical treatment plan and a set of input files was created automatically using MC{sup 2}. A full MC simulation of the beam line was computed using MCNPX and a set of phase space files for each beam was collected at the distal surface of the range compensator. The particles from these phase space files were transported through the 10 voxelized patient models corresponding to the 10 phases of the breathing cycle in the 4DCT, using MCNPX and an accelerated (fast) MC code called “FDC”, developed by us and which is based on the track repeating algorithm. The accuracy of the fast algorithm was assessed by comparing the two time dependent dose distributions. Results: The error of less than 1% in 100% of the voxels in all phases of the breathing cycle was achieved using this method with a speedup of more than 1000 times. Conclusion: The proposed method, which uses full MC to simulate the beam line and the accelerated MC code FDC for the time consuming particle transport inside the complex, time dependent, geometry of the patient shows excellent accuracy together with an extraordinary speed.

  7. Particle Communication and Domain Neighbor Coupling: Scalable Domain Decomposed Algorithms for Monte Carlo Particle Transport

    SciTech Connect (OSTI)

    O'Brien, M. J.; Brantley, P. S.

    2015-01-20

    In order to run Monte Carlo particle transport calculations on new supercomputers with hundreds of thousands or millions of processors, care must be taken to implement scalable algorithms. This means that the algorithms must continue to perform well as the processor count increases. In this paper, we examine the scalability of:(1) globally resolving the particle locations on the correct processor, (2) deciding that particle streaming communication has finished, and (3) efficiently coupling neighbor domains together with different replication levels. We have run domain decomposed Monte Carlo particle transport on up to 221 = 2,097,152 MPI processes on the IBM BG/Q Sequoia supercomputer and observed scalable results that agree with our theoretical predictions. These calculations were carefully constructed to have the same amount of work on every processor, i.e. the calculation is already load balanced. We also examine load imbalanced calculations where each domain’s replication level is proportional to its particle workload. In this case we show how to efficiently couple together adjacent domains to maintain within workgroup load balance and minimize memory usage.

  8. A Coupled Neutron-Photon 3-D Combinatorial Geometry Monte Carlo Transport Code

    Energy Science and Technology Software Center (OSTI)

    1998-06-12

    TART97 is a coupled neutron-photon, 3 dimensional, combinatorial geometry, time dependent Monte Carlo transport code. This code can run on any modern computer. It is a complete system to assist you with input preparation, running Monte Carlo calculations, and analysis of output results. TART97 is also incredibly fast: if you have used similar codes, you will be amazed at how fast this code is compared to other similar codes. Use of the entire system canmore » save you a great deal of time and energy. TART 97 is distributed on CD. This CD contains on-line documentation for all codes included in the system, the codes configured to run on a variety of computers, and many example problems that you can use to familiarize yourself with the system. TART97 completely supersedes all older versions of TART, and it is strongly recommended that users only use the most recent version of TART97 and ist data files.« less

  9. Coupled Hybrid Monte Carlo: Deterministic Analysis of VHTR Configurations with Advanced Actinide Fuels

    SciTech Connect (OSTI)

    Tsvetkov, Pavel V.; Ames II, David E.; Alajo, Ayodeji B.; Pritchard, Megan L.

    2006-07-01

    Partitioning and transmutation of minor actinides are expected to have a positive impact on the future of nuclear technology. Their deployment would lead to incineration of hazardous nuclides and could potentially provide additional fuel supply. The U.S. DOE NERI Project assesses the possibility, advantages and limitations of involving minor actinides as a fuel component. The analysis takes into consideration and compares capabilities of actinide-fueled VHTRs with pebble-bed and prismatic cores to approach a reactor lifetime long operation without intermediate refueling. A hybrid Monte Carlo-deterministic methodology has been adopted for coupled neutronics-thermal hydraulics design studies of VHTRs. Within the computational scheme, the key technical issues are being addressed and resolved by implementing efficient automated modeling procedures and sequences, combining Monte Carlo and deterministic approaches, developing and applying realistic 3D coupled neutronics-thermal-hydraulics models with multi-heterogeneity treatments, developing and performing experimental/computational benchmarks for model verification and validation, analyzing uncertainty effects and error propagation. This paper introduces the suggested modeling approach, discusses benchmark results and the preliminary analysis of actinide-fueled VHTRs. The presented up-to-date results are in agreement with the available experimental data. Studies of VHTRs with minor actinides suggest promising performance. (authors)

  10. Speciation model selection by Monte Carlo analysis of optical absorption spectra: Plutonium(IV) nitrate complexes

    SciTech Connect (OSTI)

    Berg, John M.; Veirs, D. Kirk; Vaughn, Randolph B.; Cisneros, Michael R.; Smith, Coleman A.

    2000-06-01

    Standard modeling approaches can produce the most likely values of the formation constants of metal-ligand complexes if a particular set of species containing the metal ion is known or assumed to exist in solution equilibrium with complexing ligands. Identifying the most likely set of species when more than one set is plausible is a more difficult problem to address quantitatively. A Monte Carlo method of data analysis is described that measures the relative abilities of different speciation models to fit optical spectra of open-shell actinide ions. The best model(s) can be identified from among a larger group of models initially judged to be plausible. The method is demonstrated by analyzing the absorption spectra of aqueous Pu(IV) titrated with nitrate ion at constant 2 molal ionic strength in aqueous perchloric acid. The best speciation model supported by the data is shown to include three Pu(IV) species with nitrate coordination numbers 0, 1, and 2. Formation constants are {beta}{sub 1}=3.2{+-}0.5 and {beta}{sub 2}=11.2{+-}1.2, where the uncertainties are 95% confidence limits estimated by propagating raw data uncertainties using Monte Carlo methods. Principal component analysis independently indicates three Pu(IV) complexes in equilibrium. (c) 2000 Society for Applied Spectroscopy.

  11. TU-F-18A-03: Improving Tissue Segmentation for Monte Carlo Dose Calculation Using DECT Data

    SciTech Connect (OSTI)

    Di, Salvio A; Bedwani, S; Carrier, J

    2014-06-15

    Purpose: To develop a new segmentation technique using dual energy CT (DECT) to overcome limitations related to segmentation from a standard Hounsfield unit (HU) to electron density (ED) calibration curve. Both methods are compared with a Monte Carlo analysis of dose distribution. Methods: DECT allows a direct calculation of both ED and effective atomic number (EAN) within a given voxel. The EAN is here defined as a function of the total electron cross-section of a medium. These values can be effectively acquired using a calibrated method from scans at two different energies. A prior stoichiometric calibration on a Gammex RMI phantom allows us to find the parameters to calculate EAN and ED within a voxel. Scans from a Siemens SOMATOM Definition Flash dual source system provided the data for our study. A Monte Carlo analysis compares dose distribution simulated by dosxyz-nrc, considering a head phantom defined by both segmentation techniques. Results: Results from depth dose and dose profile calculations show that materials with different atomic compositions but similar EAN present differences of less than 1%. Therefore, it is possible to define a short list of basis materials from which density can be adapted to imitate interaction behavior of any tissue. Comparison of the dose distributions on both segmentations shows a difference of 50% in dose in areas surrounding bone at low energy. Conclusion: The presented segmentation technique allows a more accurate medium definition in each voxel, especially in areas of tissue transition. Since the behavior of human tissues is highly sensitive at low energies, this reduces the errors on calculated dose distribution. This method could be further developed to optimize the tissue characterization based on anatomic site.

  12. Equation of state of an interacting Bose gas at finite temperature: A path-integral Monte Carlo study

    SciTech Connect (OSTI)

    Pilati, S.; Giorgini, S.; Sakkos, K.; Boronat, J.; Casulleras, J.

    2006-10-15

    By using exact path-integral Monte Carlo methods we calculate the equation of state of an interacting Bose gas as a function of temperature both below and above the superfluid transition. The universal character of the equation of state for dilute systems and low temperatures is investigated by modeling the interatomic interactions using different repulsive potentials corresponding to the same s-wave scattering length. The results obtained for the energy and the pressure are compared to the virial expansion for temperatures larger than the critical temperature. At very low temperatures we find agreement with the ground-state energy calculated using the diffusion Monte Carlo method.

  13. Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mayers, Matthew Z.; Berkelbach, Timothy C.; Hybertsen, Mark S.; Reichman, David R.

    2015-10-09

    Ground-state diffusion Monte Carlo is used to investigate the binding energies and intercarrier radial probability distributions of excitons, trions, and biexcitons in a variety of two-dimensional transition-metal dichalcogenide materials. We compare these results to approximate variational calculations, as well as to analogous Monte Carlo calculations performed with simplified carrier interaction potentials. Our results highlight the successes and failures of approximate approaches as well as the physical features that determine the stability of small carrier complexes in monolayer transition-metal dichalcogenide materials. In conclusion, we discuss points of agreement and disagreement with recent experiments.

  14. CASL-U-2015-0170-000-a SHIFT: A New Monte Carlo Package Seth R. Johnson

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    -a SHIFT: A New Monte Carlo Package Seth R. Johnson Tara M. Pandya, Gregory G. Davidson, Thomas M. Evans, and Steven P. Hamilton , Cihangir Celik, Aarno Isotalo, Chris Peretti Oak Ridge National Laboratory April 19, 2015 CASL-U-2015-0170-000-a ORNL is managed by UT-Battelle for the U.S. Department of Energy Seth R Johnson R&D Staff, Monte Carlo Methods Radiation Transport Group Exnihilo team: Greg Davidson Tom Evans Stephen Hamilton Seth Johnson Tara Pandya Associate developers: Cihangir

  15. Monte Carlo calculations of electron beam quality conversion factors for several ion chamber types

    SciTech Connect (OSTI)

    Muir, B. R.; Rogers, D. W. O.

    2014-11-01

    Purpose: To provide a comprehensive investigation of electron beam reference dosimetry using Monte Carlo simulations of the response of 10 plane-parallel and 18 cylindrical ion chamber types. Specific emphasis is placed on the determination of the optimal shift of the chambers effective point of measurement (EPOM) and beam quality conversion factors. Methods: The EGSnrc system is used for calculations of the absorbed dose to gas in ion chamber models and the absorbed dose to water as a function of depth in a water phantom on which cobalt-60 and several electron beam source models are incident. The optimal EPOM shifts of the ion chambers are determined by comparing calculations of R{sub 50} converted from I{sub 50} (calculated using ion chamber simulations in phantom) to R{sub 50} calculated using simulations of the absorbed dose to water vs depth in water. Beam quality conversion factors are determined as the calculated ratio of the absorbed dose to water to the absorbed dose to air in the ion chamber at the reference depth in a cobalt-60 beam to that in electron beams. Results: For most plane-parallel chambers, the optimal EPOM shift is inside of the active cavity but different from the shift determined with water-equivalent scaling of the front window of the chamber. These optimal shifts for plane-parallel chambers also reduce the scatter of beam quality conversion factors, k{sub Q}, as a function of R{sub 50}. The optimal shift of cylindrical chambers is found to be less than the 0.5 r{sub cav} recommended by current dosimetry protocols. In most cases, the values of the optimal shift are close to 0.3 r{sub cav}. Values of k{sub ecal} are calculated and compared to those from the TG-51 protocol and differences are explained using accurate individual correction factors for a subset of ion chambers investigated. High-precision fits to beam quality conversion factors normalized to unity in a beam with R{sub 50} = 7.5 cm (k{sub Q}{sup ?}) are provided. These factors

  16. Iterative Monte Carlo analysis of spin-dependent parton distributions

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Sato, Nobuo; Melnitchouk, Wally; Kuhn, Sebastian E.; Ethier, Jacob J.; Accardi, Alberto

    2016-04-05

    We present a comprehensive new global QCD analysis of polarized inclusive deep-inelastic scattering, including the latest high-precision data on longitudinal and transverse polarization asymmetries from Jefferson Lab and elsewhere. The analysis is performed using a new iterative Monte Carlo fitting technique which generates stable fits to polarized parton distribution functions (PDFs) with statistically rigorous uncertainties. Inclusion of the Jefferson Lab data leads to a reduction in the PDF errors for the valence and sea quarks, as well as in the gluon polarization uncertainty at x ≳ 0.1. Furthermore, the study also provides the first determination of the flavor-separated twist-3 PDFsmore » and the d2 moment of the nucleon within a global PDF analysis.« less

  17. Incorporating Experimental Information in the Total Monte Carlo Methodology Using File Weights

    SciTech Connect (OSTI)

    Helgesson, P.; Sjöstrand, H.; Koning, A.J.; Rochman, D.; Alhassan, E.; Pomp, S.

    2015-01-15

    Some criticism has been directed towards the Total Monte Carlo method because experimental information has not been taken into account in a statistically well-founded manner. In this work, a Bayesian calibration method is implemented by assigning weights to the random nuclear data files and the method is illustratively applied to a few applications. In some considered cases, the estimated nuclear data uncertainties are significantly reduced and the central values are significantly shifted. The study suggests that the method can be applied both to estimate uncertainties in a more justified way and in the search for better central values. Some improvements are however necessary; for example, the treatment of outliers and cross-experimental correlations should be more rigorous and random files that are intended to be prior files should be generated.

  18. Excitonic effects in two-dimensional semiconductors: Path integral Monte Carlo approach

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Velizhanin, Kirill A.; Saxena, Avadh

    2015-11-11

    The most striking features of novel two-dimensional semiconductors (e.g., transition metal dichalcogenide monolayers or phosphorene) is a strong Coulomb interaction between charge carriers resulting in large excitonic effects. In particular, this leads to the formation of multicarrier bound states upon photoexcitation (e.g., excitons, trions, and biexcitons), which could remain stable at near-room temperatures and contribute significantly to the optical properties of such materials. In our work we have used the path integral Monte Carlo methodology to numerically study properties of multicarrier bound states in two-dimensional semiconductors. Specifically, we have accurately investigated and tabulated the dependence of single-exciton, trion, and biexcitonmore » binding energies on the strength of dielectric screening, including the limiting cases of very strong and very weak screening. Our results of this work are potentially useful in the analysis of experimental data and benchmarking of theoretical and computational models.« less

  19. Nuclear reactor transient analysis via a quasi-static kinetics Monte Carlo method

    SciTech Connect (OSTI)

    Jo, YuGwon; Cho, Bumhee; Cho, Nam Zin

    2015-12-31

    The predictor-corrector quasi-static (PCQS) method is applied to the Monte Carlo (MC) calculation for reactor transient analysis. To solve the transient fixed-source problem of the PCQS method, fission source iteration is used and a linear approximation of fission source distributions during a macro-time step is introduced to provide delayed neutron source. The conventional particle-tracking procedure is modified to solve the transient fixed-source problem via MC calculation. The PCQS method with MC calculation is compared with the direct time-dependent method of characteristics (MOC) on a TWIGL two-group problem for verification of the computer code. Then, the results on a continuous-energy problem are presented.

  20. Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Shulenburger, L.; Desjarlais, M. P.; Mattsson, T. R.

    2014-10-01

    We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, amore » finding in stark contrast to DAC data.« less

  1. Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo

    SciTech Connect (OSTI)

    Clay, Raymond C.; Mcminis, Jeremy; McMahon, Jeffrey M.; Pierleoni, Carlo; Ceperley, David M.; Morales, Miguel A.

    2014-05-01

    The ab initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both the liquid-liquid phase transition and the solid insulator-to-metal transition in dense hydrogen. To identify the most accurate functional for dense hydrogen applications, we systematically benchmark some of the most commonly used functionals using quantum Monte Carlo. By considering several measures of functional accuracy, we conclude that the van der Waals and hybrid functionals significantly outperform local density approximation and Perdew-Burke-Ernzerhof. We support these conclusions by analyzing the impact of functional choice on structural optimization in the molecular solid, and on the location of the liquid-liquid phase transition.

  2. Neutrinos from WIMP annihilations obtained using a full three-flavor Monte Carlo approach

    SciTech Connect (OSTI)

    Blennow, Mattias; Ohlsson, Tommy; Edsjoe, Joakim E-mail: edsjo@physto.se

    2008-01-15

    Weakly interacting massive particles (WIMPs) are one of the main candidates for making up the dark matter in the Universe. If these particles make up the dark matter, then they can be captured by the Sun or the Earth, sink to the respective cores, annihilate, and produce neutrinos. Thus, these neutrinos can be a striking dark matter signature at neutrino telescopes looking towards the Sun and/or the Earth. Here, we improve previous analyses on computing the neutrino yields from WIMP annihilations in several respects. We include neutrino oscillations in a full three-flavor framework as well as all effects from neutrino interactions on the way through the Sun (absorption, energy loss, and regeneration from tau decays). In addition, we study the effects of non-zero values of the mixing angle {theta}{sub 13} as well as the normal and inverted neutrino mass hierarchies. Our study is performed in an event-based setting which makes these results very useful both for theoretical analyses and for building a neutrino telescope Monte Carlo code. All our results for the neutrino yields, as well as our Monte Carlo code, are publicly available. We find that the yield of muon-type neutrinos from WIMP annihilations in the Sun is enhanced or suppressed, depending on the dominant WIMP annihilation channel. This effect is due to an effective flavor mixing caused by neutrino oscillations. For WIMP annihilations inside the Earth, the distance from source to detector is too small to allow for any significant amount of oscillations at the neutrino energies relevant for neutrino telescopes.

  3. On-the-fly generation of differential resonance scattering probability distribution functions for Monte Carlo codes

    SciTech Connect (OSTI)

    Sunny, E. E.; Martin, W. R. [University of Michigan, 2355 Bonisteel Boulevard, Ann Arbor MI 48109 (United States)

    2013-07-01

    Current Monte Carlo codes use one of three models to model neutron scattering in the epithermal energy range: (1) the asymptotic scattering model, (2) the free gas scattering model, or (3) the S({alpha},{beta}) model, depending on the neutron energy and the specific Monte Carlo code. The free gas scattering model assumes the scattering cross section is constant over the neutron energy range, which is usually a good approximation for light nuclei, but not for heavy nuclei where the scattering cross section may have several resonances in the epithermal region. Several researchers in the field have shown that using the free gas scattering model in the vicinity of the resonances in the lower epithermal range can under-predict resonance absorption due to the up-scattering phenomenon. Existing methods all involve performing the collision analysis in the center-of-mass frame, followed by a conversion back to the laboratory frame. In this paper, we will present a new sampling methodology that (1) accounts for the energy-dependent scattering cross sections in the collision analysis and (2) acts in the laboratory frame, avoiding the conversion to the center-of-mass frame. The energy dependence of the scattering cross section was modeled with even-ordered polynomials to approximate the scattering cross section in Blackshaw's equations for the moments of the differential scattering PDFs. These moments were used to sample the outgoing neutron speed and angle in the laboratory frame on-the-fly during the random walk of the neutron. Results for criticality studies on fuel pin and fuel assembly calculations using these methods showed very close comparison to results using the reference Doppler-broadened rejection correction (DBRC) scheme. (authors)

  4. SU-E-T-277: Raystation Electron Monte Carlo Commissioning and Clinical Implementation

    SciTech Connect (OSTI)

    Allen, C; Sansourekidou, P; Pavord, D

    2014-06-01

    Purpose: To evaluate the Raystation v4.0 Electron Monte Carlo algorithm for an Elekta Infinity linear accelerator and commission for clinical use. Methods: A total of 199 tests were performed (75 Export and Documentation, 20 PDD, 30 Profiles, 4 Obliquity, 10 Inhomogeneity, 55 MU Accuracy, and 5 Grid and Particle History). Export and documentation tests were performed with respect to MOSAIQ (Elekta AB) and RadCalc (Lifeline Software Inc). Mechanical jaw parameters and cutout magnifications were verified. PDD and profiles for open cones and cutouts were extracted and compared with water tank measurements. Obliquity and inhomogeneity for bone and air calculations were compared to film dosimetry. MU calculations for open cones and cutouts were performed and compared to both RadCalc and simple hand calculations. Grid size and particle histories were evaluated per energy for statistical uncertainty performance. Acceptability was categorized as follows: performs as expected, negligible impact on workflow, marginal impact, critical impact or safety concern, and catastrophic impact of safety concern. Results: Overall results are: 88.8% perform as expected, 10.2% negligible, 2.0% marginal, 0% critical and 0% catastrophic. Results per test category are as follows: Export and Documentation: 100% perform as expected, PDD: 100% perform as expected, Profiles: 66.7% perform as expected, 33.3% negligible, Obliquity: 100% marginal, Inhomogeneity 50% perform as expected, 50% negligible, MU Accuracy: 100% perform as expected, Grid and particle histories: 100% negligible. To achieve distributions with satisfactory smoothness level, 5,000,000 particle histories were used. Calculation time was approximately 1 hour. Conclusion: Raystation electron Monte Carlo is acceptable for clinical use. All of the issues encountered have acceptable workarounds. Known issues were reported to Raysearch and will be resolved in upcoming releases.

  5. Substantiation of parameters of the geometric model of the research reactor core for the calculation using the Monte Carlo method

    SciTech Connect (OSTI)

    Radaev, A. I. Schurovskaya, M. V.

    2015-12-15

    The choice of the spatial nodalization for the calculation of the power density and burnup distribution in a research reactor core with fuel assemblies of the IRT-3M and VVR-KN type using the program based on the Monte Carlo code is described. The influence of the spatial nodalization on the results of calculating basic neutronic characteristics and calculation time is investigated.

  6. TestDose: A nuclear medicine software based on Monte Carlo modeling for generating gamma camera acquisitions and dosimetry

    SciTech Connect (OSTI)

    Garcia, Marie-Paule Villoing, Daphnée; Ferrer, Ludovic; Cremonesi, Marta; Botta, Francesca; Ferrari, Mahila; Bardiès, Manuel

    2015-12-15

    Purpose: The TestDose platform was developed to generate scintigraphic imaging protocols and associated dosimetry by Monte Carlo modeling. TestDose is part of a broader project (www.dositest.com) whose aim is to identify the biases induced by different clinical dosimetry protocols. Methods: The TestDose software allows handling the whole pipeline from virtual patient generation to resulting planar and SPECT images and dosimetry calculations. The originality of their approach relies on the implementation of functional segmentation for the anthropomorphic model representing a virtual patient. Two anthropomorphic models are currently available: 4D XCAT and ICRP 110. A pharmacokinetic model describes the biodistribution of a given radiopharmaceutical in each defined compartment at various time-points. The Monte Carlo simulation toolkit GATE offers the possibility to accurately simulate scintigraphic images and absorbed doses in volumes of interest. The TestDose platform relies on GATE to reproduce precisely any imaging protocol and to provide reference dosimetry. For image generation, TestDose stores user’s imaging requirements and generates automatically command files used as input for GATE. Each compartment is simulated only once and the resulting output is weighted using pharmacokinetic data. Resulting compartment projections are aggregated to obtain the final image. For dosimetry computation, emission data are stored in the platform database and relevant GATE input files are generated for the virtual patient model and associated pharmacokinetics. Results: Two samples of software runs are given to demonstrate the potential of TestDose. A clinical imaging protocol for the Octreoscan™ therapeutical treatment was implemented using the 4D XCAT model. Whole-body “step and shoot” acquisitions at different times postinjection and one SPECT acquisition were generated within reasonable computation times. Based on the same Octreoscan™ kinetics, a dosimetry

  7. Coupled molecular dynamics-Monte Carlo model to study the role of chemical processes during laser ablation of polymeric materials

    SciTech Connect (OSTI)

    Prasad, Manish; Conforti, Patrick F.; Garrison, Barbara J.

    2007-08-28

    The coarse grained chemical reaction model is enhanced to build a molecular dynamics (MD) simulation framework with an embedded Monte Carlo (MC) based reaction scheme. The MC scheme utilizes predetermined reaction chemistry, energetics, and rate kinetics of materials to incorporate chemical reactions occurring in a substrate into the MD simulation. The kinetics information is utilized to set the probabilities for the types of reactions to perform based on radical survival times and reaction rates. Implementing a reaction involves changing the reactants species types which alters their interaction potentials and thus produces the required energy change. We discuss the application of this method to study the initiation of ultraviolet laser ablation in poly(methyl methacrylate). The use of this scheme enables the modeling of all possible photoexcitation pathways in the polymer. It also permits a direct study of the role of thermal, mechanical, and chemical processes that can set off ablation. We demonstrate that the role of laser induced heating, thermomechanical stresses, pressure wave formation and relaxation, and thermochemical decomposition of the polymer substrate can be investigated directly by suitably choosing the potential energy and chemical reaction energy landscape. The results highlight the usefulness of such a modeling approach by showing that various processes in polymer ablation are intricately linked leading to the transformation of the substrate and its ejection. The method, in principle, can be utilized to study systems where chemical reactions are expected to play a dominant role or interact strongly with other physical processes.

  8. Calculation of Nonlinear Thermoelectric Coefficients of InAs1-xSbx Using Monte Carlo Method

    SciTech Connect (OSTI)

    Sadeghian, RB; Bahk, JH; Bian, ZX; Shakouri, A

    2011-12-28

    It was found that the nonlinear Peltier effect could take place and increase the cooling power density when a lightly doped thermoelectric material is under a large electrical field. This effect is due to the Seebeck coefficient enhancement from an electron distribution far from equilibrium. In the nonequilibrium transport regime, the solution of the Boltzmann transport equation in the relaxation-time approximation ceases to apply. The Monte Carlo method, on the other hand, proves to be a capable tool for simulation of semiconductor devices at small scales as well as thermoelectric effects with local nonequilibrium charge distribution. InAs1-xSb is a favorable thermoelectric material for nonlinear operation owing to its high mobility inherited from the binary compounds InSb and InAs. In this work we report simulation results on the nonlinear Peltier power of InAs1-xSb at low doping levels, at room temperature and at low temperatures. The thermoelectric power factor in nonlinear operation is compared with the maximum value that can be achieved with optimal doping in the linear transport regime.

  9. Effect of burst and recombination models for Monte Carlo transport of interacting carriers in a-Se x-ray detectors on Swank noise

    SciTech Connect (OSTI)

    Fang, Yuan; Karim, Karim S.; Badano, Aldo

    2014-01-15

    Purpose: The authors describe the modification to a previously developed Monte Carlo model of semiconductor direct x-ray detector required for studying the effect of burst and recombination algorithms on detector performance. This work provides insight into the effect of different charge generation models for a-Se detectors on Swank noise and recombination fraction. Methods: The proposed burst and recombination models are implemented in the Monte Carlo simulation package, ARTEMIS, developed byFang et al. [Spatiotemporal Monte Carlo transport methods in x-ray semiconductor detectors: Application to pulse-height spectroscopy in a-Se, Med. Phys. 39(1), 308319 (2012)]. The burst model generates a cloud of electron-hole pairs based on electron velocity, energy deposition, and material parameters distributed within a spherical uniform volume (SUV) or on a spherical surface area (SSA). A simple first-hit (FH) and a more detailed but computationally expensive nearest-neighbor (NN) recombination algorithms are also described and compared. Results: Simulated recombination fractions for a single electron-hole pair show good agreement with Onsager model for a wide range of electric field, thermalization distance, and temperature. The recombination fraction and Swank noise exhibit a dependence on the burst model for generation of many electron-hole pairs from a single x ray. The Swank noise decreased for the SSA compared to the SUV model at 4 V/?m, while the recombination fraction decreased for SSA compared to the SUV model at 30 V/?m. The NN and FH recombination results were comparable. Conclusions: Results obtained with the ARTEMIS Monte Carlo transport model incorporating drift and diffusion are validated with the Onsager model for a single electron-hole pair as a function of electric field, thermalization distance, and temperature. For x-ray interactions, the authors demonstrate that the choice of burst model can affect the simulation results for the generation of many

  10. Effect of burst and recombination models for Monte Carlo transport of interacting carriers in a-Se x-ray detectors on Swank noise

    SciTech Connect (OSTI)

    Fang, Yuan; Karim, Karim S.; Badano, Aldo

    2014-01-15

    Purpose: The authors describe the modification to a previously developed Monte Carlo model of semiconductor direct x-ray detector required for studying the effect of burst and recombination algorithms on detector performance. This work provides insight into the effect of different charge generation models for a-Se detectors on Swank noise and recombination fraction. Methods: The proposed burst and recombination models are implemented in the Monte Carlo simulation package, ARTEMIS, developed byFang et al. [“Spatiotemporal Monte Carlo transport methods in x-ray semiconductor detectors: Application to pulse-height spectroscopy in a-Se,” Med. Phys. 39(1), 308–319 (2012)]. The burst model generates a cloud of electron-hole pairs based on electron velocity, energy deposition, and material parameters distributed within a spherical uniform volume (SUV) or on a spherical surface area (SSA). A simple first-hit (FH) and a more detailed but computationally expensive nearest-neighbor (NN) recombination algorithms are also described and compared. Results: Simulated recombination fractions for a single electron-hole pair show good agreement with Onsager model for a wide range of electric field, thermalization distance, and temperature. The recombination fraction and Swank noise exhibit a dependence on the burst model for generation of many electron-hole pairs from a single x ray. The Swank noise decreased for the SSA compared to the SUV model at 4 V/μm, while the recombination fraction decreased for SSA compared to the SUV model at 30 V/μm. The NN and FH recombination results were comparable. Conclusions: Results obtained with the ARTEMIS Monte Carlo transport model incorporating drift and diffusion are validated with the Onsager model for a single electron-hole pair as a function of electric field, thermalization distance, and temperature. For x-ray interactions, the authors demonstrate that the choice of burst model can affect the simulation results for the generation

  11. A Fast Monte Carlo Simulation for the International Linear Collider...

    Office of Scientific and Technical Information (OSTI)

    The following paper contains details concerning the motivation for, implementation and ... attention to detail for valuable gains in time required for results. less Authors: ...

  12. Monte Carlo Simulations for Homeland Security Using Anthropomorphic Phantoms

    SciTech Connect (OSTI)

    Burns, Kimberly A.

    2008-01-01

    A radiological dispersion device (RDD) is a device which deliberately releases radioactive material for the purpose of causing terror or harm. In the event that a dirty bomb is detonated, there may be airborne radioactive material that can be inhaled as well as settle on an individuals leading to external contamination.

  13. First-principles-based Kinetic Monte Carlo Simulation of Nitric...

    Office of Scientific and Technical Information (OSTI)

    diffusion of adsorbates were included to model mass transport over the particle surface. ... The apparent activation energies for N2 and NO2 formation over the overall particle are 45 ...

  14. LCOE Uncertainty Analysis for Hydropower using Monte Carlo Simulations

    SciTech Connect (OSTI)

    Chalise, Dol Raj; O'Connor, Patrick W; DeNeale, Scott T; Uria Martinez, Rocio; Kao, Shih-Chieh

    2015-01-01

    Levelized Cost of Energy (LCOE) is an important metric to evaluate the cost and performance of electricity production generation alternatives, and combined with other measures, can be used to assess the economics of future hydropower development. Multiple assumptions on input parameters are required to calculate the LCOE, which each contain some level of uncertainty, in turn affecting the accuracy of LCOE results. This paper explores these uncertainties, their sources, and ultimately the level of variability they introduce at the screening level of project evaluation for non-powered dams (NPDs) across the U.S. Owing to site-specific differences in site design, the LCOE for hydropower varies significantly from project to project unlike technologies with more standardized configurations such as wind and gas. Therefore, to assess the impact of LCOE input uncertainty on the economics of U.S. hydropower resources, these uncertainties must be modeled across the population of potential opportunities. To demonstrate the impact of uncertainty, resource data from a recent nationwide non-powered dam (NPD) resource assessment (Hadjerioua et al., 2012) and screening-level predictive cost equations (O Connor et al., 2015) are used to quantify and evaluate uncertainties in project capital and operations & maintenance costs, and generation potential at broad scale. LCOE dependence on financial assumptions is also evaluated on a sensitivity basis to explore ownership/investment implications on project economics for the U.S. hydropower fleet. The results indicate that the LCOE for U.S. NPDs varies substantially. The LCOE estimates for the potential NPD projects of capacity greater than 1 MW range from 40 to 182 $/MWh, with average of 106 $/MWh. 4,000 MW could be developed through projects with individual LCOE values below 100 $/MWh. The results also indicate that typically 90 % of LCOE uncertainty can be attributed to uncertainties in capital costs and energy production; however, for small projects (below 10 MW) O&M uncertainty plays an important role. The potential NPDs have costs with uncertainty bands extending well above 100 $/MWh in some cases. A truly representative evaluation should complement LCOE with an assessment of potential revenues from the provision of ancillary services. Moreover, hydroelectric production is often part of multipurpose water resource projects where other purposes (e.g., irrigation, flood control, navigation, recreation, etc.) also provide value. Neither of these considerations are accounted for LCOE.

  15. Public Repository with Monte Carlo Simulations | Argonne National

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    (NNSA) Public Reading Facilities The FOIA and E-FOIA require that specific types of records as well as various other records be maintained in public reading facilities. The Freedom of Information Act (FOIA) Electronic Reading Room for the National Nuclear Security Administration (NNSA). The FOIA requires certain kinds of documents to be made available to the public for inspection and copying. This is a requirement for agencies of the executive branch of the federal government. The documents

  16. A Fast Monte Carlo Simulation for the International Linear Collider...

    Office of Scientific and Technical Information (OSTI)

    In addition to the reconstructed particles themselves, descriptions of the calorimeter hit clusters and tracks that these particles would have produced are also included in the ...

  17. Self-Learning Kinetic Monte Carlo Simulations of Al Diffusion...

    Office of Scientific and Technical Information (OSTI)

    compared with values available in the literature that are obtained from experiments and ... Sponsoring Org: USDOE Country of Publication: United States Language: English Subject: ...

  18. Monte Carlo Simulation of Light Transport in Tissue, Beta Version

    Energy Science and Technology Software Center (OSTI)

    2003-12-09

    Understanding light-tissue interaction is fundamental in the field of Biomedical Optics. It has important implications for both therapeutic and diagnostic technologies. In this program, light transport in scattering tissue is modeled by absorption and scattering events as each photon travels through the tissue. the path of each photon is determined statistically by calculating probabilities of scattering and absorption. Other meausured quantities are total reflected light, total transmitted light, and total heat absorbed.

  19. Particle Splitting for Monte-Carlo Simulation of the National...

    Office of Scientific and Technical Information (OSTI)

    The National Ignition Facility (NIF) at the Lawrence Livermore National Laboratory is scheduled for completion in 2009. Thereafter, experiments will commence in which capsules of ...

  20. Implementing a newly proposed Monte Carlo based small field dosimetry formalism for a comprehensive set of diode detectors

    SciTech Connect (OSTI)

    Cranmer-Sargison, G.; Weston, S.; Evans, J. A.; Sidhu, N. P.; Thwaites, D. I.

    2011-12-15

    Purpose: The goal of this work was to implement a recently proposed small field dosimetry formalism [Alfonso et al., Med. Phys. 35(12), 5179-5186 (2008)] for a comprehensive set of diode detectors and provide the required Monte Carlo generated factors to correct measurement. Methods: Jaw collimated square small field sizes of side 0.5, 0.6, 0.7, 0.8, 0.9, 1.0, and 3.0 cm normalized to a reference field of 5.0 cm x 5.0 cm were used throughout this study. Initial linac modeling was performed with electron source parameters at 6.0, 6.1, and 6.2 MeV with the Gaussian FWHM decreased in steps of 0.010 cm from 0.150 to 0.100 cm. DOSRZnrc was used to develop models of the IBA stereotactic field diode (SFD) as well as the PTW T60008, T60012, T60016, and T60017 field diodes. Simulations were run and isocentric, detector specific, output ratios (OR{sub det}) calculated at depths of 1.5, 5.0, and 10.0 cm. This was performed using the following source parameter subset: 6.1 and 6.2 MeV with a FWHM = 0.100, 0.110, and 0.120 cm. The source parameters were finalized by comparing experimental detector specific output ratios with simulation. Simulations were then run with the active volume and surrounding materials set to water and the replacement correction factors calculated according to the newly proposed formalism. Results: In all cases, the experimental field size widths (at the 50% level) were found to be smaller than the nominal, and therefore, the simulated field sizes were adjusted accordingly. At a FWHM = 0.150 cm simulation produced penumbral widths that were too broad. The fit improved as the FWHM was decreased, yet for all but the smallest field size worsened again at a FWHM = 0.100 cm. The simulated OR{sub det} were found to be greater than, equivalent to and less than experiment for spot size FWHM = 0.100, 0.110, and 0.120 cm, respectively. This is due to the change in source occlusion as a function of FWHM and field size. The corrections required for the 0.5 cm field

  1. Hybrid and Parallel Domain-Decomposition Methods Development to Enable Monte Carlo for Reactor Analyses

    SciTech Connect (OSTI)

    Wagner, John C; Mosher, Scott W; Evans, Thomas M; Peplow, Douglas E.; Turner, John A

    2011-01-01

    This paper describes code and methods development at the Oak Ridge National Laboratory focused on enabling high-fidelity, large-scale reactor analyses with Monte Carlo (MC). Current state-of-the-art tools and methods used to perform real commercial reactor analyses have several undesirable features, the most significant of which is the non-rigorous spatial decomposition scheme. Monte Carlo methods, which allow detailed and accurate modeling of the full geometry and are considered the gold standard for radiation transport solutions, are playing an ever-increasing role in correcting and/or verifying the deterministic, multi-level spatial decomposition methodology in current practice. However, the prohibitive computational requirements associated with obtaining fully converged, system-wide solutions restrict the role of MC to benchmarking deterministic results at a limited number of state-points for a limited number of relevant quantities. The goal of this research is to change this paradigm by enabling direct use of MC for full-core reactor analyses. The most significant of the many technical challenges that must be overcome are the slow, non-uniform convergence of system-wide MC estimates and the memory requirements associated with detailed solutions throughout a reactor (problems involving hundreds of millions of different material and tally regions due to fuel irradiation, temperature distributions, and the needs associated with multi-physics code coupling). To address these challenges, our research has focused on the development and implementation of (1) a novel hybrid deterministic/MC method for determining high-precision fluxes throughout the problem space in k-eigenvalue problems and (2) an efficient MC domain-decomposition (DD) algorithm that partitions the problem phase space onto multiple processors for massively parallel systems, with statistical uncertainty estimation. The hybrid method development is based on an extension of the FW-CADIS method, which

  2. Hybrid and Parallel Domain-Decomposition Methods Development to Enable Monte Carlo for Reactor Analyses

    SciTech Connect (OSTI)

    Wagner, John C; Mosher, Scott W; Evans, Thomas M; Peplow, Douglas E.; Turner, John A

    2010-01-01

    This paper describes code and methods development at the Oak Ridge National Laboratory focused on enabling high-fidelity, large-scale reactor analyses with Monte Carlo (MC). Current state-of-the-art tools and methods used to perform ''real'' commercial reactor analyses have several undesirable features, the most significant of which is the non-rigorous spatial decomposition scheme. Monte Carlo methods, which allow detailed and accurate modeling of the full geometry and are considered the ''gold standard'' for radiation transport solutions, are playing an ever-increasing role in correcting and/or verifying the deterministic, multi-level spatial decomposition methodology in current practice. However, the prohibitive computational requirements associated with obtaining fully converged, system-wide solutions restrict the role of MC to benchmarking deterministic results at a limited number of state-points for a limited number of relevant quantities. The goal of this research is to change this paradigm by enabling direct use of MC for full-core reactor analyses. The most significant of the many technical challenges that must be overcome are the slow, non-uniform convergence of system-wide MC estimates and the memory requirements associated with detailed solutions throughout a reactor (problems involving hundreds of millions of different material and tally regions due to fuel irradiation, temperature distributions, and the needs associated with multi-physics code coupling). To address these challenges, our research has focused on the development and implementation of (1) a novel hybrid deterministic/MC method for determining high-precision fluxes throughout the problem space in k-eigenvalue problems and (2) an efficient MC domain-decomposition (DD) algorithm that partitions the problem phase space onto multiple processors for massively parallel systems, with statistical uncertainty estimation. The hybrid method development is based on an extension of the FW-CADIS method

  3. Coupled Neutron-Photon, 3-D, Combinatorial Geometry, Time Dependent, Monte Carlo Transport Code System.

    Energy Science and Technology Software Center (OSTI)

    2013-06-24

    Version 07 TART2012 is a coupled neutron-photon Monte Carlo transport code designed to use three-dimensional (3-D) combinatorial geometry. Neutron and/or photon sources as well as neutron induced photon production can be tracked. It is a complete system to assist you with input preparation, running Monte Carlo calculations, and analysis of output results. TART2012 is also incredibly FAST; if you have used similar codes, you will be amazed at how fast this code is compared tomore » other similar codes. Use of the entire system can save you a great deal of time and energy. TART2012 extends the general utility of the code to even more areas of application than available in previous releases by concentrating on improving the physics, particularly with regard to improved treatment of neutron fission, resonance self-shielding, molecular binding, and extending input options used by the code. Several utilities are included for creating input files and displaying TART results and data. TART2012 uses the latest ENDF/B-VI, Release 8, data. New for TART2012 is the use of continuous energy neutron cross sections, in addition to its traditional multigroup cross sections. For neutron interaction, the data are derived using ENDF-ENDL2005 and include both continuous energy cross sections and 700 group neutron data derived using a combination of ENDF/B-VI, Release 8, and ENDL data. The 700 group structure extends from 10-5 eV up to 1 GeV. Presently nuclear data are only available up to 20 MeV, so that only 616 of the groups are currently used. For photon interaction, 701 point photon data were derived using the Livermore EPDL97 file. The new 701 point structure extends from 100 eV up to 1 GeV, and is currently used over this entire energy range. TART2012 completely supersedes all older versions of TART, and it is strongly recommended that one use only the most recent version of TART2012 and its data files. Check author’s homepage for related information: http

  4. Application of Distribution Transformer Thermal Life Models to Electrified Vehicle Charging Loads Using Monte-Carlo Method: Preprint

    SciTech Connect (OSTI)

    Kuss, M.; Markel, T.; Kramer, W.

    2011-01-01

    Concentrated purchasing patterns of plug-in vehicles may result in localized distribution transformer overload scenarios. Prolonged periods of transformer overloading causes service life decrements, and in worst-case scenarios, results in tripped thermal relays and residential service outages. This analysis will review distribution transformer load models developed in the IEC 60076 standard, and apply the model to a neighborhood with plug-in hybrids. Residential distribution transformers are sized such that night-time cooling provides thermal recovery from heavy load conditions during the daytime utility peak. It is expected that PHEVs will primarily be charged at night in a residential setting. If not managed properly, some distribution transformers could become overloaded, leading to a reduction in transformer life expectancy, thus increasing costs to utilities and consumers. A Monte-Carlo scheme simulated each day of the year, evaluating 100 load scenarios as it swept through the following variables: number of vehicle per transformer, transformer size, and charging rate. A general method for determining expected transformer aging rate will be developed, based on the energy needs of plug-in vehicles loading a residential transformer.

  5. Analysis of Radiation Effects in Silicon using Kinetic Monte Carlo Methods

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hehr, Brian Douglas

    2014-11-25

    The transient degradation of semiconductor device performance under irradiation has long been an issue of concern. Neutron irradiation can instigate the formation of quasi-stable defect structures, thereby introducing new energy levels into the bandgap that alter carrier lifetimes and give rise to such phenomena as gain degradation in bipolar junction transistors. Normally, the initial defect formation phase is followed by a recovery phase in which defect-defect or defect-dopant interactions modify the characteristics of the damaged structure. A kinetic Monte Carlo (KMC) code has been developed to model both thermal and carrier injection annealing of initial defect structures in semiconductor materials.more » The code is employed to investigate annealing in electron-irradiated, p-type silicon as well as the recovery of base current in silicon transistors bombarded with neutrons at the Los Alamos Neutron Science Center (LANSCE) “Blue Room” facility. Our results reveal that KMC calculations agree well with these experiments once adjustments are made, within the appropriate uncertainty bounds, to some of the sensitive defect parameters.« less

  6. A spectral analysis of the domain decomposed Monte Carlo method for linear systems

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Slattery, Stuart R.; Evans, Thomas M.; Wilson, Paul P. H.

    2015-09-08

    The domain decomposed behavior of the adjoint Neumann-Ulam Monte Carlo method for solving linear systems is analyzed using the spectral properties of the linear oper- ator. Relationships for the average length of the adjoint random walks, a measure of convergence speed and serial performance, are made with respect to the eigenvalues of the linear operator. In addition, relationships for the effective optical thickness of a domain in the decomposition are presented based on the spectral analysis and diffusion theory. Using the effective optical thickness, the Wigner rational approxi- mation and the mean chord approximation are applied to estimate the leakagemore » frac- tion of random walks from a domain in the decomposition as a measure of parallel performance and potential communication costs. The one-speed, two-dimensional neutron diffusion equation is used as a model problem in numerical experiments to test the models for symmetric operators with spectral qualities similar to light water reactor problems. We find, in general, the derived approximations show good agreement with random walk lengths and leakage fractions computed by the numerical experiments.« less

  7. Analysis of Radiation Effects in Silicon using Kinetic Monte Carlo Methods

    SciTech Connect (OSTI)

    Hehr, Brian Douglas

    2014-11-25

    The transient degradation of semiconductor device performance under irradiation has long been an issue of concern. Neutron irradiation can instigate the formation of quasi-stable defect structures, thereby introducing new energy levels into the bandgap that alter carrier lifetimes and give rise to such phenomena as gain degradation in bipolar junction transistors. Normally, the initial defect formation phase is followed by a recovery phase in which defect-defect or defect-dopant interactions modify the characteristics of the damaged structure. A kinetic Monte Carlo (KMC) code has been developed to model both thermal and carrier injection annealing of initial defect structures in semiconductor materials. The code is employed to investigate annealing in electron-irradiated, p-type silicon as well as the recovery of base current in silicon transistors bombarded with neutrons at the Los Alamos Neutron Science Center (LANSCE) “Blue Room” facility. Our results reveal that KMC calculations agree well with these experiments once adjustments are made, within the appropriate uncertainty bounds, to some of the sensitive defect parameters.

  8. Feasibility of a Monte Carlo-deterministic hybrid method for fast reactor analysis

    SciTech Connect (OSTI)

    Heo, W.; Kim, W.; Kim, Y.; Yun, S.

    2013-07-01

    A Monte Carlo and deterministic hybrid method is investigated for the analysis of fast reactors in this paper. Effective multi-group cross sections data are generated using a collision estimator in the MCNP5. A high order Legendre scattering cross section data generation module was added into the MCNP5 code. Both cross section data generated from MCNP5 and TRANSX/TWODANT using the homogeneous core model were compared, and were applied to DIF3D code for fast reactor core analysis of a 300 MWe SFR TRU burner core. For this analysis, 9 groups macroscopic-wise data was used. In this paper, a hybrid calculation MCNP5/DIF3D was used to analyze the core model. The cross section data was generated using MCNP5. The k{sub eff} and core power distribution were calculated using the 54 triangle FDM code DIF3D. A whole core calculation of the heterogeneous core model using the MCNP5 was selected as a reference. In terms of the k{sub eff}, 9-group MCNP5/DIF3D has a discrepancy of -154 pcm from the reference solution, 9-group TRANSX/TWODANT/DIF3D analysis gives -1070 pcm discrepancy. (authors)

  9. Evaluation of a new commercial Monte Carlo dose calculation algorithm for electron beams

    SciTech Connect (OSTI)

    Vandervoort, Eric J. Cygler, Joanna E.; The Faculty of Medicine, The University of Ottawa, Ottawa, Ontario K1H 8M5; Department of Physics, Carleton University, Ottawa, Ontario K1S 5B6 ; Tchistiakova, Ekaterina; Department of Medical Biophysics, University of Toronto, Ontario M5G 2M9; Heart and Stroke Foundation Centre for Stroke Recovery, Sunnybrook Research Institute, University of Toronto, Ontario M4N 3M5 ; La Russa, Daniel J.; The Faculty of Medicine, The University of Ottawa, Ottawa, Ontario K1H 8M5

    2014-02-15

    Purpose: In this report the authors present the validation of a Monte Carlo dose calculation algorithm (XiO EMC from Elekta Software) for electron beams. Methods: Calculated and measured dose distributions were compared for homogeneous water phantoms and for a 3D heterogeneous phantom meant to approximate the geometry of a trachea and spine. Comparisons of measurements and calculated data were performed using 2D and 3D gamma index dose comparison metrics. Results: Measured outputs agree with calculated values within estimated uncertainties for standard and extended SSDs for open applicators, and for cutouts, with the exception of the 17 MeV electron beam at extended SSD for cutout sizes smaller than 5 5 cm{sup 2}. Good agreement was obtained between calculated and experimental depth dose curves and dose profiles (minimum number of measurements that pass a 2%/2 mm agreement 2D gamma index criteria for any applicator or energy was 97%). Dose calculations in a heterogeneous phantom agree with radiochromic film measurements (>98% of pixels pass a 3 dimensional 3%/2 mm ?-criteria) provided that the steep dose gradient in the depth direction is considered. Conclusions: Clinically acceptable agreement (at the 2%/2 mm level) between the measurements and calculated data for measurements in water are obtained for this dose calculation algorithm. Radiochromic film is a useful tool to evaluate the accuracy of electron MC treatment planning systems in heterogeneous media.

  10. Centrality measures highlight proton traps and access points to proton highways in kinetic Monte Carlo trajectories

    SciTech Connect (OSTI)

    Krueger, Rachel A.; Haibach, Frederick G.; Fry, Dana L.; Gomez, Maria A.

    2015-04-21

    A centrality measure based on the time of first returns rather than the number of steps is developed and applied to finding proton traps and access points to proton highways in the doped perovskite oxides: AZr{sub 0.875}D{sub 0.125}O{sub 3}, where A is Ba or Sr and the dopant D is Y or Al. The high centrality region near the dopant is wider in the SrZrO{sub 3} systems than the BaZrO{sub 3} systems. In the aluminum-doped systems, a region of intermediate centrality (secondary region) is found in a plane away from the dopant. Kinetic Monte Carlo (kMC) trajectories show that this secondary region is an entry to fast conduction planes in the aluminum-doped systems in contrast to the highest centrality area near the dopant trap. The yttrium-doped systems do not show this secondary region because the fast conduction routes are in the same plane as the dopant and hence already in the high centrality trapped area. This centrality measure complements kMC by highlighting key areas in trajectories. The limiting activation barriers found via kMC are in very good agreement with experiments and related to the barriers to escape dopant traps.

  11. Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Clay, Raymond C.; Holzmann, Markus; Ceperley, David M.; Morales, Maguel A.

    2016-01-19

    An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based rst principles methods have the potential to provide the accuracy and computational e ciency required for this task, recent benchmarking in hydrogen has shown that achieving this accuracy requires a judicious choice of functional, and a quanti cation of the errors introduced. In this work, we present a quantum Monte Carlo based benchmarking study of a wide range of density functionals for use in hydrogen-helium mixtures atmore » thermodynamic conditions relevant for Jovian planets. Not only do we continue our program of benchmarking energetics and pressures, but we deploy QMC based force estimators and use them to gain insights into how well the local liquid structure is captured by di erent density functionals. We nd that TPSS, BLYP and vdW-DF are the most accurate functionals by most metrics, and that the enthalpy, energy, and pressure errors are very well behaved as a function of helium concentration. Beyond this, we highlight and analyze the major error trends and relative di erences exhibited by the major classes of functionals, and estimate the magnitudes of these e ects when possible.« less

  12. Computation of a Canadian SCWR unit cell with deterministic and Monte Carlo codes

    SciTech Connect (OSTI)

    Harrisson, G.; Marleau, G.

    2012-07-01

    The Canadian SCWR has the potential to achieve the goals that the generation IV nuclear reactors must meet. As part of the optimization process for this design concept, lattice cell calculations are routinely performed using deterministic codes. In this study, the first step (self-shielding treatment) of the computation scheme developed with the deterministic code DRAGON for the Canadian SCWR has been validated. Some options available in the module responsible for the resonance self-shielding calculation in DRAGON 3.06 and different microscopic cross section libraries based on the ENDF/B-VII.0 evaluated nuclear data file have been tested and compared to a reference calculation performed with the Monte Carlo code SERPENT under the same conditions. Compared to SERPENT, DRAGON underestimates the infinite multiplication factor in all cases. In general, the original Stammler model with the Livolant-Jeanpierre approximations are the most appropriate self-shielding options to use in this case of study. In addition, the 89 groups WIMS-AECL library for slight enriched uranium and the 172 groups WLUP library for a mixture of plutonium and thorium give the most consistent results with those of SERPENT. (authors)

  13. Quantum Monte Carlo calculation of the binding energy of the beryllium dimer

    SciTech Connect (OSTI)

    Deible, Michael J.; Kessler, Melody; Gasperich, Kevin E.; Jordan, Kenneth D.

    2015-08-28

    The accurate calculation of the binding energy of the beryllium dimer is a challenging theoretical problem. In this study, the binding energy of Be{sub 2} is calculated using the diffusion Monte Carlo (DMC) method, using single Slater determinant and multiconfigurational trial functions. DMC calculations using single-determinant trial wave functions of orbitals obtained from density functional theory calculations overestimate the binding energy, while DMC calculations using Hartree-Fock or CAS(4,8), complete active space trial functions significantly underestimate the binding energy. In order to obtain an accurate value of the binding energy of Be{sub 2} from DMC calculations, it is necessary to employ trial functions that include excitations outside the valence space. Our best estimate DMC result for the binding energy of Be{sub 2}, obtained by using configuration interaction trial functions and extrapolating in the threshold for the configurations retained in the trial function, is 908 cm{sup −1}, only slightly below the 935 cm{sup −1} value derived from experiment.

  14. Calculation of complete fusion cross sections of heavy ion reactions using the Monte Carlo method

    SciTech Connect (OSTI)

    Ghodsi, O. N.; Mahmoodi, M.; Ariai, J.

    2007-03-15

    The nucleus-nucleus potential for the fusion reactions {sup 40}Ca+{sup 48}Ca, {sup 16}O+{sup 208}Pb, and {sup 48}Ca+{sup 48}Ca has been calculated using the Monte Carlo method. The results obtained indicate that the technique employed for the calculation of the nucleus-nucleus potential is an efficient one. The effects of the spin and the isospin terms have also been studied using the same technique. The analysis of the results obtained for the {sup 48}Ca+{sup 48}Ca reaction reveal that the isospin-dependent term in the nucleon-nucleon potential causes the nuclear potential to drop by an amount of 0.5 MeV. The analytical calculations of the fusion cross section, particularly those at energies less than the fusion barrier, are in good agreement with the experimental data. In these calculations the effective nucleon-nucleon potential chosen is of the M3Y-Paris potential form and no adjustable parameter has been used.

  15. Multilevel Monte Carlo for two phase flow and BuckleyLeverett transport in random heterogeneous porous media

    SciTech Connect (OSTI)

    Mller, Florian Jenny, Patrick Meyer, Daniel W.

    2013-10-01

    Monte Carlo (MC) is a well known method for quantifying uncertainty arising for example in subsurface flow problems. Although robust and easy to implement, MC suffers from slow convergence. Extending MC by means of multigrid techniques yields the multilevel Monte Carlo (MLMC) method. MLMC has proven to greatly accelerate MC for several applications including stochastic ordinary differential equations in finance, elliptic stochastic partial differential equations and also hyperbolic problems. In this study, MLMC is combined with a streamline-based solver to assess uncertain two phase flow and BuckleyLeverett transport in random heterogeneous porous media. The performance of MLMC is compared to MC for a two dimensional reservoir with a multi-point Gaussian logarithmic permeability field. The influence of the variance and the correlation length of the logarithmic permeability on the MLMC performance is studied.

  16. Application of Distribution Transformer Thermal Life Models to Electrified Vehicle Charging Loads Using Monte-Carlo Method: Preprint

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Application of Distribution Transformer Thermal Life Models to Electrified Vehicle Charging Loads Using Monte-Carlo Method Preprint Michael Kuss, Tony Markel, and William Kramer Presented at the 25th World Battery, Hybrid and Fuel Cell Electric Vehicle Symposium & Exhibition Shenzhen, China November 5 - 9, 2010 Conference Paper NREL/CP-5400-48827 January 2011 NOTICE The submitted manuscript has been offered by an employee of the Alliance for Sustainable Energy, LLC (Alliance), a contractor

  17. SU-E-T-235: Monte Carlo Analysis of the Dose Enhancement in the Scalp of Patients Due to Titanium Plate Backscatter During Post-Operative Radiotherapy

    SciTech Connect (OSTI)

    Hardin, M; Elson, H; Lamba, M; Wolf, E; Warnick, R

    2014-06-01

    Purpose: To quantify the clinically observed dose enhancement adjacent to cranial titanium fixation plates during post-operative radiotherapy. Methods: Irradiation of a titanium burr hole cover was simulated using Monte Carlo code MCNPX for a 6 MV photon spectrum to investigate backscatter dose enhancement due to increased production of secondary electrons within the titanium plate. The simulated plate was placed 3 mm deep in a water phantom, and dose deposition was tallied for 0.2 mm thick cells adjacent to the entrance and exit sides of the plate. These results were compared to a simulation excluding the presence of the titanium to calculate relative dose enhancement on the entrance and exit sides of the plate. To verify simulated results, two titanium burr hole covers (Synthes, Inc. and Biomet, Inc.) were irradiated with 6 MV photons in a solid water phantom containing GafChromic MD-55 film. The phantom was irradiated on a Varian 21EX linear accelerator at multiple gantry angles (0–180 degrees) to analyze the angular dependence of the backscattered radiation. Relative dose enhancement was quantified using computer software. Results: Monte Carlo simulations indicate a relative difference of 26.4% and 7.1% on the entrance and exit sides of the plate respectively. Film dosimetry results using a similar geometry indicate a relative difference of 13% and -10% on the entrance and exit sides of the plate respectively. Relative dose enhancement on the entrance side of the plate decreased with increasing gantry angle from 0 to 180 degrees. Conclusion: Film and simulation results demonstrate an increase in dose to structures immediately adjacent to cranial titanium fixation plates. Increased beam obliquity has shown to alleviate dose enhancement to some extent. These results are consistent with clinically observed effects.

  18. Final Technical Report - Large Deviation Methods for the Analysis and Design of Monte Carlo Schemes in Physics and Chemistry - DE-SC0002413

    SciTech Connect (OSTI)

    Dupuis, Paul

    2014-03-14

    This proposal is concerned with applications of Monte Carlo to problems in physics and chemistry where rare events degrade the performance of standard Monte Carlo. One class of problems is concerned with computation of various aspects of the equilibrium behavior of some Markov process via time averages. The problem to be overcome is that rare events interfere with the efficient sampling of all relevant parts of phase space. A second class concerns sampling transitions between two or more stable attractors. Here, rare events do not interfere with the sampling of all relevant parts of phase space, but make Monte Carlo inefficient because of the very large number of samples required to obtain variance comparable to the quantity estimated. The project uses large deviation methods for the mathematical analyses of various Monte Carlo techniques, and in particular for algorithmic analysis and design. This is done in the context of relevant application areas, mainly from chemistry and biology.

  19. Forward treatment planning for modulated electron radiotherapy (MERT) employing Monte Carlo methods

    SciTech Connect (OSTI)

    Henzen, D. Manser, P.; Frei, D.; Volken, W.; Born, E. J.; Lssl, K.; Aebersold, D. M.; Fix, M. K.; Neuenschwander, H.; Stampanoni, M. F. M.

    2014-03-15

    Purpose: This paper describes the development of a forward planning process for modulated electron radiotherapy (MERT). The approach is based on a previously developed electron beam model used to calculate dose distributions of electron beams shaped by a photon multi leaf collimator (pMLC). Methods: As the electron beam model has already been implemented into the Swiss Monte Carlo Plan environment, the Eclipse treatment planning system (Varian Medical Systems, Palo Alto, CA) can be included in the planning process for MERT. In a first step, CT data are imported into Eclipse and a pMLC shaped electron beam is set up. This initial electron beam is then divided into segments, with the electron energy in each segment chosen according to the distal depth of the planning target volume (PTV) in beam direction. In order to improve the homogeneity of the dose distribution in the PTV, a feathering process (Gaussian edge feathering) is launched, which results in a number of feathered segments. For each of these segments a dose calculation is performed employing the in-house developed electron beam model along with the macro Monte Carlo dose calculation algorithm. Finally, an automated weight optimization of all segments is carried out and the total dose distribution is read back into Eclipse for display and evaluation. One academic and two clinical situations are investigated for possible benefits of MERT treatment compared to standard treatments performed in our clinics and treatment with a bolus electron conformal (BolusECT) method. Results: The MERT treatment plan of the academic case was superior to the standard single segment electron treatment plan in terms of organs at risk (OAR) sparing. Further, a comparison between an unfeathered and a feathered MERT plan showed better PTV coverage and homogeneity for the feathered plan, with V{sub 95%} increased from 90% to 96% and V{sub 107%} decreased from 8% to nearly 0%. For a clinical breast boost irradiation, the MERT plan

  20. Integrated TIGER Series of Coupled Electron/Photon Monte Carlo Transport Codes System.

    Energy Science and Technology Software Center (OSTI)

    2012-11-30

    Version: 00 Distribution is restricted to US Government Agencies and Their Contractors Only. The Integrated Tiger Series (ITS) is a powerful and user-friendly software package permitting state-of-the-art Monte Carlo solution of linear time-independent coupled electron/photon radiation transport problems, with or without the presence of macroscopic electric and magnetic fields of arbitrary spatial dependence. The goal has been to simultaneously maximize operational simplicity and physical accuracy. Through a set of preprocessor directives, the user selects onemore » of the many ITS codes. The ease with which the makefile system is applied combines with an input scheme based on order-independent descriptive keywords that makes maximum use of defaults and internal error checking to provide experimentalists and theorists alike with a method for the routine but rigorous solution of sophisticated radiation transport problems. Physical rigor is provided by employing accurate cross sections, sampling distributions, and physical models for describing the production and transport of the electron/photon cascade from 1.0 GeV down to 1.0 keV. The availability of source code permits the more sophisticated user to tailor the codes to specific applications and to extend the capabilities of the codes to more complex applications. Version 6, the latest version of ITS, contains (1) improvements to the ITS 5.0 codes, and (2) conversion to Fortran 95. The general user friendliness of the software has been enhanced through memory allocation to reduce the need for users to modify and recompile the code.« less

  1. BENCHMARK TESTS FOR MARKOV CHAIN MONTE CARLO FITTING OF EXOPLANET ECLIPSE OBSERVATIONS

    SciTech Connect (OSTI)

    Rogers, Justin; Lopez-Morales, Mercedes; Apai, Daniel; Adams, Elisabeth

    2013-04-10

    Ground-based observations of exoplanet eclipses provide important clues to the planets' atmospheric physics, yet systematics in light curve analyses are not fully understood. It is unknown if measurements suggesting near-infrared flux densities brighter than models predict are real, or artifacts of the analysis processes. We created a large suite of model light curves, using both synthetic and real noise, and tested the common process of light curve modeling and parameter optimization with a Markov Chain Monte Carlo algorithm. With synthetic white noise models, we find that input eclipse signals are generally recovered within 10% accuracy for eclipse depths greater than the noise amplitude, and to smaller depths for higher sampling rates and longer baselines. Red noise models see greater discrepancies between input and measured eclipse signals, often biased in one direction. Finally, we find that in real data, systematic biases result even with a complex model to account for trends, and significant false eclipse signals may appear in a non-Gaussian distribution. To quantify the bias and validate an eclipse measurement, we compare both the planet-hosting star and several of its neighbors to a separately chosen control sample of field stars. Re-examining the Rogers et al. Ks-band measurement of CoRoT-1b finds an eclipse 3190{sup +370}{sub -440} ppm deep centered at {phi}{sub me} = 0.50418{sup +0.00197}{sub -0.00203}. Finally, we provide and recommend the use of selected data sets we generated as a benchmark test for eclipse modeling and analysis routines, and propose criteria to verify eclipse detections.

  2. Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo

    SciTech Connect (OSTI)

    Santana Palacio, Juan A.; Krogel, Jaron T.; Kim, Jeongnim; Kent, Paul R.; Reboredo, Fernando A.

    2015-04-28

    We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type, and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.

  3. Structural Stability and Defect Energetics of ZnO from Diffusion Quantum Monte Carlo

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Santana Palacio, Juan A.; Krogel, Jaron T.; Kim, Jeongnim; Kent, Paul R.; Reboredo, Fernando A.

    2015-04-28

    We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy asmore » a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type, and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.« less

  4. SU-E-T-323: The FLUKA Monte Carlo Code in Ion Beam Therapy

    SciTech Connect (OSTI)

    Rinaldi, I

    2014-06-01

    Purpose: Monte Carlo (MC) codes are increasingly used in the ion beam therapy community due to their detailed description of radiation transport and interaction with matter. The suitability of a MC code demands accurate and reliable physical models for the transport and the interaction of all components of the mixed radiation field. This contribution will address an overview of the recent developments in the FLUKA code oriented to its application in ion beam therapy. Methods: FLUKA is a general purpose MC code which allows the calculations of particle transport and interactions with matter, covering an extended range of applications. The user can manage the code through a graphic interface (FLAIR) developed using the Python programming language. Results: This contribution will present recent refinements in the description of the ionization processes and comparisons between FLUKA results and experimental data of ion beam therapy facilities. Moreover, several validations of the largely improved FLUKA nuclear models for imaging application to treatment monitoring will be shown. The complex calculation of prompt gamma ray emission compares favorably with experimental data and can be considered adequate for the intended applications. New features in the modeling of proton induced nuclear interactions also provide reliable cross section predictions for the production of radionuclides. Of great interest for the community are the developments introduced in FLAIR. The most recent efforts concern the capability of importing computed-tomography images in order to build automatically patient geometries and the implementation of different types of existing positron-emission-tomography scanner devices for imaging applications. Conclusion: The FLUA code has been already chosen as reference MC code in many ion beam therapy centers, and is being continuously improved in order to match the needs of ion beam therapy applications. Parts of this work have been supported by the European

  5. Implementation and testing of the on-the-fly thermal scattering Monte Carlo sampling method for graphite and light water in MCNP6

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Pavlou, Andrew T.; Ji, Wei; Brown, Forrest B.

    2016-01-23

    Here, a proper treatment of thermal neutron scattering requires accounting for chemical binding through a scattering law S(α,β,T). Monte Carlo codes sample the secondary neutron energy and angle after a thermal scattering event from probability tables generated from S(α,β,T) tables at discrete temperatures, requiring a large amount of data for multiscale and multiphysics problems with detailed temperature gradients. We have previously developed a method to handle this temperature dependence on-the-fly during the Monte Carlo random walk using polynomial expansions in 1/T to directly sample the secondary energy and angle. In this paper, the on-the-fly method is implemented into MCNP6 andmore » tested in both graphite-moderated and light water-moderated systems. The on-the-fly method is compared with the thermal ACE libraries that come standard with MCNP6, yielding good agreement with integral reactor quantities like k-eigenvalue and differential quantities like single-scatter secondary energy and angle distributions. The simulation runtimes are comparable between the two methods (on the order of 5–15% difference for the problems tested) and the on-the-fly fit coefficients only require 5–15 MB of total data storage.« less

  6. SU-E-T-386: A Monte Carlo Dose Calculation Framework for Electron Beams On Varian TrueBeam

    SciTech Connect (OSTI)

    Rodrigues, A; Yin, F; Wu, Q; Sawkey, D

    2014-06-01

    Purpose: The design of the linac head is different for TrueBeam than Clinac, and there are differences in measured dose distributions in water phantoms between TrueBeam and Clinac for electron beams. Therefore, MC models for Clinac may not be applied directly to the Truebeam linac. The purpose of this study is to validate a Monte Carlo (MC) dose calculation framework for electron beams on Varian TrueBeam with phase space files provided by Varian. Methods: The particle histories from the phase space file were used as input for the down-stream simulation including jaws, applicators, and water phantom. MC packages BEAMnrc/DOSYXZnrc were used. The down-stream beam components were modeled according to manufacturer specifications and the dose distributions were compared with the measured data of standard cones. The measurements were performed in a water phantom with a p-type electron field diode (diameter 0.2cm) and ion chamber (CC13). Depth dose and orthogonal profiles at depths defined by R{sub 1} {sub 0} {sub 0}, R{sub 5} {sub 0}, Rp were compared. Results: Preliminary results for a 16 MeV phase space and 10x10, 15x15, and 20x20 cm{sup 2} applicator are presented. Simulations were run for a statistical uncertainty of <2% at depth of maximum dose for a voxel resolution of 0.5x0.5x0.2cm{sup 2}. Dose and range differences for the PDD profiles were within 2% and 1 mm, respectively. Dose differences within the central 80% of the beam width for the orthogonal profiles at depth of maximum dose were less than 2% for the 10x10, 15x15, and 20x20 cm{sup 2} applicator, respectively. Conclusion: Varian electron phase space files simulations are in agreement with measured commissioning data. These phase space files can be used in the simulation of TrueBeam linacs, and will provide reproducibility across publications. Analyses for all electron energies and standard applicators are under way and results will be included in the presentation.

  7. MO-E-18C-02: Hands-On Monte Carlo Project Assignment as a Method to Teach Radiation Physics

    SciTech Connect (OSTI)

    Pater, P; Vallieres, M; Seuntjens, J

    2014-06-15

    Purpose: To present a hands-on project on Monte Carlo methods (MC) recently added to the curriculum and to discuss the students' appreciation. Methods: Since 2012, a 1.5 hour lecture dedicated to MC fundamentals follows the detailed presentation of photon and electron interactions. Students also program all sampling steps (interaction length and type, scattering angle, energy deposit) of a MC photon transport code. A handout structured in a step-by-step fashion guides student in conducting consistency checks. For extra points, students can code a fully working MC simulation, that simulates a dose distribution for 50 keV photons. A kerma approximation to dose deposition is assumed. A survey was conducted to which 10 out of the 14 attending students responded. It compared MC knowledge prior to and after the project, questioned the usefulness of radiation physics teaching through MC and surveyed possible project improvements. Results: According to the survey, 76% of students had no or a basic knowledge of MC methods before the class and 65% estimate to have a good to very good understanding of MC methods after attending the class. 80% of students feel that the MC project helped them significantly to understand simulations of dose distributions. On average, students dedicated 12.5 hours to the project and appreciated the balance between hand-holding and questions/implications. Conclusion: A lecture on MC methods with a hands-on MC programming project requiring about 14 hours was added to the graduate study curriculum since 2012. MC methods produce “gold standard” dose distributions and slowly enter routine clinical work and a fundamental understanding of MC methods should be a requirement for future students. Overall, the lecture and project helped students relate crosssections to dose depositions and presented numerical sampling methods behind the simulation of these dose distributions. Research funding from governments of Canada and Quebec. PP acknowledges

  8. SU-E-J-205: Monte Carlo Modeling of Ultrasound Probes for Real-Time Ultrasound Image-Guided Radiotherapy

    SciTech Connect (OSTI)

    Hristov, D; Schlosser, J; Bazalova, M; Chen, J

    2014-06-01

    Purpose: To quantify the effect of ultrasound (US) probe beam attenuation for radiation therapy delivered under real-time US image guidance by means of Monte Carlo (MC) simulations. Methods: MC models of two Philips US probes, an X6-1 matrix-array transducer and a C5-2 curved-array transducer, were built based on their CT images in the EGSnrc BEAMnrc and DOSXYZnrc codes. Due to the metal parts, the probes were scanned in a Tomotherapy machine with a 3.5 MV beam. Mass densities in the probes were assigned based on an electron density calibration phantom consisting of cylinders with mass densities between 0.2–8.0 g/cm{sup 3}. Beam attenuation due to the probes was measured in a solid water phantom for a 6 MV and 15 MV 15x15 cm{sup 2} beam delivered on a Varian Trilogy linear accelerator. The dose was measured with the PTW-729 ionization chamber array at two depths and compared to MC simulations. The extreme case beam attenuation expected in robotic US image guided radiotherapy for probes in upright position was quantified by means of MC simulations. Results: The 3.5 MV CT number to mass density calibration curve was found to be linear with R{sup 2} > 0.99. The maximum mass densities were 4.6 and 4.2 g/cm{sup 3} in the C5-2 and X6-1 probe, respectively. Gamma analysis of the simulated and measured doses revealed that over 98% of measurement points passed the 3%/3mm criteria for both probes and measurement depths. The extreme attenuation for probes in upright position was found to be 25% and 31% for the C5-2 and X6-1 probe, respectively, for both 6 and 15 MV beams at 10 cm depth. Conclusion: MC models of two US probes used for real-time image guidance during radiotherapy have been built. As a Result, radiotherapy treatment planning with the imaging probes in place can now be performed. J Schlosser is an employee of SoniTrack Systems, Inc. D Hristov has financial interest in SoniTrack Systems, Inc.

  9. Interpretation of 3D void measurements with Tripoli4.6/JEFF3.1.1 Monte Carlo code

    SciTech Connect (OSTI)

    Blaise, P.; Colomba, A.

    2012-07-01

    The present work details the first analysis of the 3D void phase conducted during the EPICURE/UM17x17/7% mixed UOX/MOX configuration. This configuration is composed of a homogeneous central 17x17 MOX-7% assembly, surrounded by portions of 17x17 1102 assemblies with guide-tubes. The void bubble is modelled by a small waterproof 5x5 fuel pin parallelepiped box of 11 cm height, placed in the centre of the MOX assembly. This bubble, initially placed at the core mid-plane, is then moved in different axial positions to study the evolution in the core of the axial perturbation. Then, to simulate the growing of this bubble in order to understand the effects of increased void fraction along the fuel pin, 3 and 5 bubbles have been stacked axially, from the core mid-plane. The C/E comparison obtained with the Monte Carlo code Tripoli4 for both radial and axial fission rate distributions, and in particular the reproduction of the very important flux gradients at the void/water interfaces, changing as the bubble is displaced along the z-axis are very satisfactory. It demonstrates both the capability of the code and its library to reproduce this kind of situation, as the very good quality of the experimental results, confirming the UM-17x17 as an excellent experimental benchmark for 3D code validation. This work has been performed within the frame of the V and V program for the future APOLL03 deterministic code of CEA starting in 2012, and its V and V benchmarking database. (authors)

  10. Monte Carlo electron-photon transport using GPUs as an accelerator: Results for a water-aluminum-water phantom

    SciTech Connect (OSTI)

    Su, L.; Du, X.; Liu, T.; Xu, X. G.

    2013-07-01

    An electron-photon coupled Monte Carlo code ARCHER - Accelerated Radiation-transport Computations in Heterogeneous Environments - is being developed at Rensselaer Polytechnic Institute as a software test bed for emerging heterogeneous high performance computers that utilize accelerators such as GPUs. In this paper, the preliminary results of code development and testing are presented. The electron transport in media was modeled using the class-II condensed history method. The electron energy considered ranges from a few hundred keV to 30 MeV. Moller scattering and bremsstrahlung processes above a preset energy were explicitly modeled. Energy loss below that threshold was accounted for using the Continuously Slowing Down Approximation (CSDA). Photon transport was dealt with using the delta tracking method. Photoelectric effect, Compton scattering and pair production were modeled. Voxelised geometry was supported. A serial ARHCHER-CPU was first written in C++. The code was then ported to the GPU platform using CUDA C. The hardware involved a desktop PC with an Intel Xeon X5660 CPU and six NVIDIA Tesla M2090 GPUs. ARHCHER was tested for a case of 20 MeV electron beam incident perpendicularly on a water-aluminum-water phantom. The depth and lateral dose profiles were found to agree with results obtained from well tested MC codes. Using six GPU cards, 6x10{sup 6} histories of electrons were simulated within 2 seconds. In comparison, the same case running the EGSnrc and MCNPX codes required 1645 seconds and 9213 seconds, respectively, on a CPU with a single core used. (authors)

  11. Monte Carlo based beam model using a photon MLC for modulated electron radiotherapy

    SciTech Connect (OSTI)

    Henzen, D. Manser, P.; Frei, D.; Volken, W.; Born, E. J.; Vetterli, D.; Chatelain, C.; Fix, M. K.; Neuenschwander, H.; Stampanoni, M. F. M.

    2014-02-15

    Purpose: Modulated electron radiotherapy (MERT) promises sparing of organs at risk for certain tumor sites. Any implementation of MERT treatment planning requires an accurate beam model. The aim of this work is the development of a beam model which reconstructs electron fields shaped using the Millennium photon multileaf collimator (MLC) (Varian Medical Systems, Inc., Palo Alto, CA) for a Varian linear accelerator (linac). Methods: This beam model is divided into an analytical part (two photon and two electron sources) and a Monte Carlo (MC) transport through the MLC. For dose calculation purposes the beam model has been coupled with a macro MC dose calculation algorithm. The commissioning process requires a set of measurements and precalculated MC input. The beam model has been commissioned at a source to surface distance of 70 cm for a Clinac 23EX (Varian Medical Systems, Inc., Palo Alto, CA) and a TrueBeam linac (Varian Medical Systems, Inc., Palo Alto, CA). For validation purposes, measured and calculated depth dose curves and dose profiles are compared for four different MLC shaped electron fields and all available energies. Furthermore, a measured two-dimensional dose distribution for patched segments consisting of three 18 MeV segments, three 12 MeV segments, and a 9 MeV segment is compared with corresponding dose calculations. Finally, measured and calculated two-dimensional dose distributions are compared for a circular segment encompassed with a C-shaped segment. Results: For 15 34, 5 5, and 2 2 cm{sup 2} fields differences between water phantom measurements and calculations using the beam model coupled with the macro MC dose calculation algorithm are generally within 2% of the maximal dose value or 2 mm distance to agreement (DTA) for all electron beam energies. For a more complex MLC pattern, differences between measurements and calculations are generally within 3% of the maximal dose value or 3 mm DTA for all electron beam energies. For the two

  12. A novel approach in electron beam radiation therapy of lips carcinoma: A Monte Carlo study

    SciTech Connect (OSTI)

    Shokrani, Parvaneh; Baradaran-Ghahfarokhi, Milad; Zadeh, Maryam Khorami

    2013-04-15

    Purpose: Squamous cell carcinoma (SCC) is commonly treated by electron beam radiotherapy (EBRT) followed by a boost via brachytherapy. Considering the limitations associated with brachytherapy, in this study, a novel boosting technique in EBRT of lip carcinoma using an internal shield as an internal dose enhancer tool (IDET) was evaluated. An IDET is referred to a partially covered internal shield located behind the lip. It was intended to show that while the backscattered electrons are absorbed in the portion covered with a low atomic number material, they will enhance the target dose in the uncovered area. Methods: Monte-Carlo models of 6 and 8 MeV electron beams were developed using BEAMnrc code and were validated against experimental measurements. Using the developed models, dose distributions in a lip phantom were calculated and the effect of an IDET on target dose enhancement was evaluated. Typical lip thicknesses of 1.5 and 2.0 cm were considered. A 5 Multiplication-Sign 5 cm{sup 2} of lead covered by 0.5 cm of polystyrene was used as an internal shield, while a 4 Multiplication-Sign 4 cm{sup 2} uncovered area of the shield was used as the dose enhancer. Results: Using the IDET, the maximum dose enhancement as a percentage of dose at d{sub max} of the unshielded field was 157.6% and 136.1% for 6 and 8 MeV beams, respectively. The best outcome was achieved for lip thickness of 1.5 cm and target thickness of less than 0.8 cm. For lateral dose coverage of planning target volume, the 80% isodose curve at the lip-IDET interface showed a 1.2 cm expansion, compared to the unshielded field. Conclusions: This study showed that a boost concomitant EBRT of lip is possible by modifying an internal shield into an IDET. This boosting method is especially applicable to cases in which brachytherapy faces limitations, such as small thicknesses of lips and targets located at the buccal surface of the lip.

  13. Improving the efficiency of configurational-bias Monte Carlo: A density-guided method for generating bending angle trials for linear and branched molecules

    SciTech Connect (OSTI)

    Sepehri, Aliasghar; Loeffler, Troy D.; Chen, Bin

    2014-08-21

    A new method has been developed to generate bending angle trials to improve the acceptance rate and the speed of configurational-bias Monte Carlo. Whereas traditionally the trial geometries are generated from a uniform distribution, in this method we attempt to use the exact probability density function so that each geometry generated is likely to be accepted. In actual practice, due to the complexity of this probability density function, a numerical representation of this distribution function would be required. This numerical table can be generated a priori from the distribution function. This method has been tested on a united-atom model of alkanes including propane, 2-methylpropane, and 2,2-dimethylpropane, that are good representatives of both linear and branched molecules. It has been shown from these test cases that reasonable approximations can be made especially for the highly branched molecules to reduce drastically the dimensionality and correspondingly the amount of the tabulated data that is needed to be stored. Despite these approximations, the dependencies between the various geometrical variables can be still well considered, as evident from a nearly perfect acceptance rate achieved. For all cases, the bending angles were shown to be sampled correctly by this method with an acceptance rate of at least 96% for 2,2-dimethylpropane to more than 99% for propane. Since only one trial is required to be generated for each bending angle (instead of thousands of trials required by the conventional algorithm), this method can dramatically reduce the simulation time. The profiling results of our Monte Carlo simulation code show that trial generation, which used to be the most time consuming process, is no longer the time dominating component of the simulation.

  14. Monte Carlo calculations for reference dosimetry of electron beams with the PTW Roos and NE2571 ion chambers

    SciTech Connect (OSTI)

    Muir, B. R. Rogers, D. W. O.

    2013-12-15

    Purpose: To investigate recommendations for reference dosimetry of electron beams and gradient effects for the NE2571 chamber and to provide beam quality conversion factors using Monte Carlo simulations of the PTW Roos and NE2571 ion chambers. Methods: The EGSnrc code system is used to calculate the absorbed dose-to-water and the dose to the gas in fully modeled ion chambers as a function of depth in water. Electron beams are modeled using realistic accelerator simulations as well as beams modeled as collimated point sources from realistic electron beam spectra or monoenergetic electrons. Beam quality conversion factors are calculated with ratios of the doses to water and to the air in the ion chamber in electron beams and a cobalt-60 reference field. The overall ion chamber correction factor is studied using calculations of water-to-air stopping power ratios. Results: The use of an effective point of measurement shift of 1.55 mm from the front face of the PTW Roos chamber, which places the point of measurement inside the chamber cavity, minimizes the difference betweenR{sub 50}, the beam quality specifier, calculated from chamber simulations compared to that obtained using depth-dose calculations in water. A similar shift minimizes the variation of the overall ion chamber correction factor with depth to the practical range and reduces the root-mean-square deviation of a fit to calculated beam quality conversion factors at the reference depth as a function of R{sub 50}. Similarly, an upstream shift of 0.34 r{sub cav} allows a more accurate determination of R{sub 50} from NE2571 chamber calculations and reduces the variation of the overall ion chamber correction factor with depth. The determination of the gradient correction using a shift of 0.22 r{sub cav} optimizes the root-mean-square deviation of a fit to calculated beam quality conversion factors if all beams investigated are considered. However, if only clinical beams are considered, a good fit to results for

  15. Calculating infinite-medium α-eigenvalue spectra with Monte Carlo using a transition rate matrix method

    SciTech Connect (OSTI)

    Betzler, Benjamin R.; Kiedrowski, Brian C.; Brown, Forrest B.; Martin, William R.

    2015-08-28

    The time-dependent behavior of the energy spectrum in neutron transport was investigated with a formulation, based on continuous-time Markov processes, for computing α eigenvalues and eigenvectors in an infinite medium. In this study, a research Monte Carlo code called “TORTE” (To Obtain Real Time Eigenvalues) was created and used to estimate elements of a transition rate matrix. TORTE is capable of using both multigroup and continuous-energy nuclear data, and verification was performed. Eigenvalue spectra for infinite homogeneous mixtures were obtained, and an eigenfunction expansion was used to investigate transient behavior of the neutron energy spectrum.

  16. Calculating infinite-medium α-eigenvalue spectra with Monte Carlo using a transition rate matrix method

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Betzler, Benjamin R.; Kiedrowski, Brian C.; Brown, Forrest B.; Martin, William R.

    2015-01-01

    The time-dependent behavior of the energy spectrum in neutron transport was investigated with a formulation, based on continuous-time Markov processes, for computing α eigenvalues and eigenvectors in an infinite medium. In this study, a research Monte Carlo code called “TORTE” (To Obtain Real Time Eigenvalues) was created and used to estimate elements of a transition rate matrix. TORTE is capable of using both multigroup and continuous-energy nuclear data, and verification was performed. Eigenvalue spectra for infinite homogeneous mixtures were obtained, and an eigenfunction expansion was used to investigate transient behavior of the neutron energy spectrum.

  17. Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Nazarov, Roman; Shulenburger, Luke; Morales, Miguel A.; Hood, Randolph Q.

    2016-03-28

    Diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules were performed, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. We suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.

  18. First-principles-based kinetic Monte Carlo studies of diffusion of hydrogen in Ni–Al and Ni–Fe binary alloys

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Tafen, De Nyago

    2015-02-14

    The diffusion of dilute hydrogen in fcc Ni–Al and Ni–Fe binary alloys was examined using kinetic Monte Carlo method with input kinetic parameters obtained from first-principles density functional theory. The simulation involves the implementation of computationally efficient energy barrier model that describes the configuration dependence of the hydrogen hopping. The predicted hydrogen diffusion coefficients in Ni and Ni89.4Fe10.6 are compared well with the available experimental data. In Ni–Al, the model predicts lower hydrogen diffusivity compared to that in Ni. Overall, diffusion prefactors and the effective activation energies of H in Ni–Fe and Ni–Al are concentration dependent of the alloying element.more » Furthermore, the changes in their values are the results of the short-range order (nearest-neighbor) effect on the interstitial diffusion of hydrogen in fcc Ni-based alloys.« less

  19. Equation of state of a weakly interacting two-dimensional Bose gas studied at zero temperature by means of quantum Monte Carlo methods

    SciTech Connect (OSTI)

    Astrakharchik, G. E.; Boronat, J.; Casulleras, J.; Kurbakov, I. L.; Lozovik, Yu. E.

    2009-05-15

    The equation of state of a weakly interacting two-dimensional Bose gas is studied at zero temperature by means of quantum Monte Carlo methods. Going down to as low densities as na{sup 2}{proportional_to}10{sup -100} permits us to obtain agreement on beyond mean-field level between predictions of perturbative methods and direct many-body numerical simulation, thus providing an answer to the fundamental question of the equation of state of a two-dimensional dilute Bose gas in the universal regime (i.e., entirely described by the gas parameter na{sup 2}). We also show that the measure of the frequency of a breathing collective oscillation in a trap at very low densities can be used to test the universal equation of state of a two-dimensional Bose gas.

  20. MO-G-BRF-05: Determining Response to Anti-Angiogenic Therapies with Monte Carlo Tumor Modeling

    SciTech Connect (OSTI)

    Valentinuzzi, D; Simoncic, U; Jeraj, R; Titz, B

    2014-06-15

    Purpose: Patient response to anti-angiogenic therapies with vascular endothelial growth factor receptor - tyrosine kinase inhibitors (VEGFR TKIs) is heterogeneous. This study investigates key biological characteristics that drive differences in patient response via Monte Carlo computational modeling capable of simulating tumor response to therapy with VEGFR TKI. Methods: VEGFR TKIs potently block receptors, responsible for promoting angiogenesis in tumors. The model incorporates drug pharmacokinetic and pharmacodynamic properties, as well as patientspecific data of cellular proliferation derived from [18F]FLT-PET data. Sensitivity of tumor response was assessed for multiple parameters, including initial partial oxygen tension (pO{sub 2}), cell cycle time, daily vascular growth fraction, and daily vascular regression fraction. Results were benchmarked to clinical data (patient 2 weeks on VEGFR TKI, followed by 1-week drug holiday). The tumor pO{sub 2} was assumed to be uniform. Results: Among the investigated parameters, the simulated proliferation was most sensitive to the initial tumor pO{sub 2}. Initial change of 5 mmHg can already Result in significantly different levels of proliferation. The model reveals that hypoxic tumors (pO{sub 2} ? 20 mmHg) show the highest decrease of proliferation, experiencing mean FLT standardized uptake value (SUVmean) decrease for at least 50% at the end of the clinical trial (day 21). Oxygenated tumors (pO{sub 2} 20 mmHg) show a transient SUV decrease (3050%) at the end of the treatment with VEGFR TKI (day 14) but experience a rapid SUV rebound close to the pre-treatment SUV levels (70110%) at the time of a drug holiday (day 1421) - the phenomenon known as a proliferative flare. Conclusion: Model's high sensitivity to initial pO{sub 2} clearly emphasizes the need for experimental assessment of the pretreatment tumor hypoxia status, as it might be predictive of response to antiangiogenic therapies and the occurrence of

  1. ACCELERATING FUSION REACTOR NEUTRONICS MODELING BY AUTOMATIC COUPLING OF HYBRID MONTE CARLO/DETERMINISTIC TRANSPORT ON CAD GEOMETRY

    SciTech Connect (OSTI)

    Biondo, Elliott D; Ibrahim, Ahmad M; Mosher, Scott W; Grove, Robert E

    2015-01-01

    Detailed radiation transport calculations are necessary for many aspects of the design of fusion energy systems (FES) such as ensuring occupational safety, assessing the activation of system components for waste disposal, and maintaining cryogenic temperatures within superconducting magnets. Hybrid Monte Carlo (MC)/deterministic techniques are necessary for this analysis because FES are large, heavily shielded, and contain streaming paths that can only be resolved with MC. The tremendous complexity of FES necessitates the use of CAD geometry for design and analysis. Previous ITER analysis has required the translation of CAD geometry to MCNP5 form in order to use the AutomateD VAriaNce reducTion Generator (ADVANTG) for hybrid MC/deterministic transport. In this work, ADVANTG was modified to support CAD geometry, allowing hybrid (MC)/deterministic transport to be done automatically and eliminating the need for this translation step. This was done by adding a new ray tracing routine to ADVANTG for CAD geometries using the Direct Accelerated Geometry Monte Carlo (DAGMC) software library. This new capability is demonstrated with a prompt dose rate calculation for an ITER computational benchmark problem using both the Consistent Adjoint Driven Importance Sampling (CADIS) method an the Forward Weighted (FW)-CADIS method. The variance reduction parameters produced by ADVANTG are shown to be the same using CAD geometry and standard MCNP5 geometry. Significant speedups were observed for both neutrons (as high as a factor of 7.1) and photons (as high as a factor of 59.6).

  2. Quantum Monte Carlo estimation of complex-time correlations for the study of the ground-state dynamic structure function

    SciTech Connect (OSTI)

    Rota, R.; Casulleras, J.; Mazzanti, F.; Boronat, J.

    2015-03-21

    We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase δ acts as an adjustable parameter. By using high-order approximations for the quantum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to δ values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, ω) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, ω) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function.

  3. Monte Carlo determination of the low-energy constants of a spin-(1/2) Heisenberg model with spatial anisotropy

    SciTech Connect (OSTI)

    Jiang, F.-J.; Nyfeler, M.; Kaempfer, F.

    2009-07-15

    Motivated by the possible mechanism for the pinning of the electronic liquid crystal direction in YBa{sub 2}Cu{sub 3}O{sub 6.45} as proposed by Pardini et al. [Phys. Rev. B 78, 024439 (2008)], we use the first-principles Monte Carlo method to study the spin-(1/2) Heisenberg model with antiferromagnetic couplings J{sub 1} and J{sub 2} on the square lattice. In particular, the low-energy constants spin stiffness {rho}{sub s}, staggered magnetization M{sub s}, and spin wave velocity c are determined by fitting the Monte Carlo data to the predictions of magnon chiral perturbation theory. Further, the spin stiffnesses {rho}{sub s1} and {rho}{sub s2} as a function of the ratio J{sub 2}/J{sub 1} of the couplings are investigated in detail. Although we find a good agreement between our results with those obtained by the series expansion method in the weakly anisotropic regime, for strong anisotropy we observe discrepancies.

  4. SU-E-T-110: Development of An Independent, Monte Carlo, Dose Calculation, Quality Assurance Tool for Clinical Trials

    SciTech Connect (OSTI)

    Faught, A; Davidson, S; Kry, S; Ibbott, G; Followill, D; Fontenot, J; Etzel, C

    2014-06-01

    Purpose: To develop a comprehensive end-to-end test for Varian's TrueBeam linear accelerator for head and neck IMRT using a custom phantom designed to utilize multiple dosimetry devices. Purpose: To commission a multiple-source Monte Carlo model of Elekta linear accelerator beams of nominal energies 6MV and 10MV. Methods: A three source, Monte Carlo model of Elekta 6 and 10MV therapeutic x-ray beams was developed. Energy spectra of two photon sources corresponding to primary photons created in the target and scattered photons originating in the linear accelerator head were determined by an optimization process that fit the relative fluence of 0.25 MeV energy bins to the product of Fatigue-Life and Fermi functions to match calculated percent depth dose (PDD) data with that measured in a water tank for a 10x10cm2 field. Off-axis effects were modeled by a 3rd degree polynomial used to describe the off-axis half-value layer as a function of off-axis angle and fitting the off-axis fluence to a piecewise linear function to match calculated dose profiles with measured dose profiles for a 4040cm2 field. The model was validated by comparing calculated PDDs and dose profiles for field sizes ranging from 33cm2 to 3030cm2 to those obtained from measurements. A benchmarking study compared calculated data to measurements for IMRT plans delivered to anthropomorphic phantoms. Results: Along the central axis of the beam 99.6% and 99.7% of all data passed the 2%/2mm gamma criterion for 6 and 10MV models, respectively. Dose profiles at depths of dmax, through 25cm agreed with measured data for 99.4% and 99.6% of data tested for 6 and 10MV models, respectively. A comparison of calculated dose to film measurement in a head and neck phantom showed an average of 85.3% and 90.5% of pixels passing a 3%/2mm gamma criterion for 6 and 10MV models respectively. Conclusion: A Monte Carlo multiple-source model for Elekta 6 and 10MV therapeutic x-ray beams has been developed as a quality

  5. SU-F-18C-09: Assessment of OSL Dosimeter Technology in the Validation of a Monte Carlo Radiation Transport Code for CT Dosimetry

    SciTech Connect (OSTI)

    Carver, D; Kost, S; Pickens, D; Price, R; Stabin, M

    2014-06-15

    Purpose: To assess the utility of optically stimulated luminescent (OSL) dosimeter technology in calibrating and validating a Monte Carlo radiation transport code for computed tomography (CT). Methods: Exposure data were taken using both a standard CT 100-mm pencil ionization chamber and a series of 150-mm OSL CT dosimeters. Measurements were made at system isocenter in air as well as in standard 16-cm (head) and 32-cm (body) CTDI phantoms at isocenter and at the 12 o'clock positions. Scans were performed on a Philips Brilliance 64 CT scanner for 100 and 120 kVp at 300 mAs with a nominal beam width of 40 mm. A radiation transport code to simulate the CT scanner conditions was developed using the GEANT4 physics toolkit. The imaging geometry and associated parameters were simulated for each ionization chamber and phantom combination. Simulated absorbed doses were compared to both CTDI{sub 100} values determined from the ion chamber and to CTDI{sub 100} values reported from the OSLs. The dose profiles from each simulation were also compared to the physical OSL dose profiles. Results: CTDI{sub 100} values reported by the ion chamber and OSLs are generally in good agreement (average percent difference of 9%), and provide a suitable way to calibrate doses obtained from simulation to real absorbed doses. Simulated and real CTDI{sub 100} values agree to within 10% or less, and the simulated dose profiles also predict the physical profiles reported by the OSLs. Conclusion: Ionization chambers are generally considered the standard for absolute dose measurements. However, OSL dosimeters may also serve as a useful tool with the significant benefit of also assessing the radiation dose profile. This may offer an advantage to those developing simulations for assessing radiation dosimetry such as verification of spatial dose distribution and beam width.

  6. Quantum Monte Carlo Study of the Ground-State Properties of a Fermi Gas in the BCS-BEC Crossover

    SciTech Connect (OSTI)

    Giorgini, S.; Astrakharchik, G. E.; Boronat, J.; Casulleras, J.

    2006-11-07

    The ground-state properties of a two-component Fermi gas with attractive short-range interactions are calculated using the fixed-node diffusion Monte Carlo method. The interaction strength is varied over a wide range by tuning the value of the s-wave scattering length of the two-body potential. We calculate the ground-state energy per particle and we characterize the equation of state of the system. Off-diagonal long-range order is investigated through the asymptotic behavior of the two-body density matrix. The condensate fraction of pairs is calculated in the unitary limit and on both sides of the BCS-BEC crossover.

  7. Monte Carlo Studies of the Radiation Fields in the Linac Coherent Light Source Undulators and of the Corresponding Signals in the Cerenkov Beam Loss Monitors

    SciTech Connect (OSTI)

    Santana Leitner, Mario; Fasso, Alberto; Fisher, Alan S.; Nuhn, Heinz D.; Dooling, Jeffrey C.; Berg, William; Yang, Bin X.; /Argonne

    2010-09-14

    In 2009 the Linac Coherent Light Source (LCLS) at the SLAC National Accelerator Center started free electron laser (FEL) operation. In order to continue to produce the bright and short-pulsed x-ray laser demanded by FEL scientists, this pioneer hard x-ray FEL requires a perfectly tailored magnetic field at the undulators, so that the photons generated at the electron wiggling path interact at the right phase with the electron beam. In such a precise system, small (>0.01%) radiation-induced alterations of the magnetic field in the permanent magnets could affect FEL performance. This paper describes the simulation studies of radiation fields in permanent magnets and the expected signal in the detectors. The transport of particles from the radiation sources (i.e. diagnostic insert) to the undulator magnets and to the beam loss monitors (BLM) was simulated with the intra nuclear cascade codes FLUKA and MARS15. In order to accurately reproduce the optics of LCLS, lattice capabilities and magnetic fields were enabled in FLUKA and betatron oscillations were validated against reference data. All electron events entering the BLMs were printed in data files. The paper also introduces the Radioactive Ion Beam Optimizer (RIBO) Monte Carlo 3-D code, which was used to read from the event files, to compute Cerenkov production and then to simulate the optical coupling of the BLM detectors, accounting for the transmission of light through the quartz.

  8. Validation of a virtual source model for Monte Carlo dose calculations of a flattening filter free linac

    SciTech Connect (OSTI)

    Cashmore, Jason; Golubev, Sergey; Dumont, Jose Luis; Sikora, Marcin; Alber, Markus; Ramtohul, Mark

    2012-06-15

    Purpose: A linac delivering intensity-modulated radiotherapy (IMRT) can benefit from a flattening filter free (FFF) design which offers higher dose rates and reduced accelerator head scatter than for conventional (flattened) delivery. This reduction in scatter simplifies beam modeling, and combining a Monte Carlo dose engine with a FFF accelerator could potentially increase dose calculation accuracy. The objective of this work was to model a FFF machine using an adapted version of a previously published virtual source model (VSM) for Monte Carlo calculations and to verify its accuracy. Methods: An Elekta Synergy linear accelerator operating at 6 MV has been modified to enable irradiation both with and without the flattening filter (FF). The VSM has been incorporated into a commercially available treatment planning system (Monaco Trade-Mark-Sign v 3.1) as VSM 1.6. Dosimetric data were measured to commission the treatment planning system (TPS) and the VSM adapted to account for the lack of angular differential absorption and general beam hardening. The model was then tested using standard water phantom measurements and also by creating IMRT plans for a range of clinical cases. Results: The results show that the VSM implementation handles the FFF beams very well, with an uncertainty between measurement and calculation of <1% which is comparable to conventional flattened beams. All IMRT beams passed standard quality assurance tests with >95% of all points passing gamma analysis ({gamma} < 1) using a 3%/3 mm tolerance. Conclusions: The virtual source model for flattened beams was successfully adapted to a flattening filter free beam production. Water phantom and patient specific QA measurements show excellent results, and comparisons of IMRT plans generated in conventional and FFF mode are underway to assess dosimetric uncertainties and possible improvements in dose calculation and delivery.

  9. Monte Carlo calculated TG-60 dosimetry parameters for the {beta}{sup -} emitter {sup 153}Sm brachytherapy source

    SciTech Connect (OSTI)

    Sadeghi, Mahdi; Taghdiri, Fatemeh; Hamed Hosseini, S.; Tenreiro, Claudio

    2010-10-15

    Purpose: The formalism recommended by Task Group 60 (TG-60) of the American Association of Physicists in Medicine (AAPM) is applicable for {beta} sources. Radioactive biocompatible and biodegradable {sup 153}Sm glass seed without encapsulation is a {beta}{sup -} emitter radionuclide with a short half-life and delivers a high dose rate to the tumor in the millimeter range. This study presents the results of Monte Carlo calculations of the dosimetric parameters for the {sup 153}Sm brachytherapy source. Methods: Version 5 of the (MCNP) Monte Carlo radiation transport code was used to calculate two-dimensional dose distributions around the source. The dosimetric parameters of AAPM TG-60 recommendations including the reference dose rate, the radial dose function, the anisotropy function, and the one-dimensional anisotropy function were obtained. Results: The dose rate value at the reference point was estimated to be 9.21{+-}0.6 cGy h{sup -1} {mu}Ci{sup -1}. Due to the low energy beta emitted from {sup 153}Sm sources, the dose fall-off profile is sharper than the other beta emitter sources. The calculated dosimetric parameters in this study are compared to several beta and photon emitting seeds. Conclusions: The results show the advantage of the {sup 153}Sm source in comparison with the other sources because of the rapid dose fall-off of beta ray and high dose rate at the short distances of the seed. The results would be helpful in the development of the radioactive implants using {sup 153}Sm seeds for the brachytherapy treatment.

  10. Monte Carlo study for designing a dedicated D-shaped collimator used in the external beam radiotherapy of retinoblastoma patients

    SciTech Connect (OSTI)

    Mayorga, P. A.; Departamento de Fsica Atmica, Molecular y Nuclear, Universidad de Granada, E-18071 Granada ; Brualla, L.; Sauerwein, W.; Lallena, A. M.

    2014-01-15

    Purpose: Retinoblastoma is the most common intraocular malignancy in the early childhood. Patients treated with external beam radiotherapy respond very well to the treatment. However, owing to the genotype of children suffering hereditary retinoblastoma, the risk of secondary radio-induced malignancies is high. The University Hospital of Essen has successfully treated these patients on a daily basis during nearly 30 years using a dedicated D-shaped collimator. The use of this collimator that delivers a highly conformed small radiation field, gives very good results in the control of the primary tumor as well as in preserving visual function, while it avoids the devastating side effects of deformation of midface bones. The purpose of the present paper is to propose a modified version of the D-shaped collimator that reduces even further the irradiation field with the scope to reduce as well the risk of radio-induced secondary malignancies. Concurrently, the new dedicated D-shaped collimator must be easier to build and at the same time produces dose distributions that only differ on the field size with respect to the dose distributions obtained by the current collimator in use. The scope of the former requirement is to facilitate the employment of the authors' irradiation technique both at the authors' and at other hospitals. The fulfillment of the latter allows the authors to continue using the clinical experience gained in more than 30 years. Methods: The Monte Carlo codePENELOPE was used to study the effect that the different structural elements of the dedicated D-shaped collimator have on the absorbed dose distribution. To perform this study, the radiation transport through a Varian Clinac 2100 C/D operating at 6 MV was simulated in order to tally phase-space files which were then used as radiation sources to simulate the considered collimators and the subsequent dose distributions. With the knowledge gained in that study, a new, simpler, D

  11. Parallel Atomistic Simulations

    SciTech Connect (OSTI)

    HEFFELFINGER,GRANT S.

    2000-01-18

    Algorithms developed to enable the use of atomistic molecular simulation methods with parallel computers are reviewed. Methods appropriate for bonded as well as non-bonded (and charged) interactions are included. While strategies for obtaining parallel molecular simulations have been developed for the full variety of atomistic simulation methods, molecular dynamics and Monte Carlo have received the most attention. Three main types of parallel molecular dynamics simulations have been developed, the replicated data decomposition, the spatial decomposition, and the force decomposition. For Monte Carlo simulations, parallel algorithms have been developed which can be divided into two categories, those which require a modified Markov chain and those which do not. Parallel algorithms developed for other simulation methods such as Gibbs ensemble Monte Carlo, grand canonical molecular dynamics, and Monte Carlo methods for protein structure determination are also reviewed and issues such as how to measure parallel efficiency, especially in the case of parallel Monte Carlo algorithms with modified Markov chains are discussed.

  12. Monte Carlo study of electron-beam penetration and backscattering in multi-walled carbon nanotube materials: The effect of different scattering models

    SciTech Connect (OSTI)

    Kyriakou, Ioanna; Emfietzoglou, Dimitris; Nojeh, Alireza; Moscovitch, Marko

    2013-02-28

    A systematic study of electron-beam penetration and backscattering in multi-walled carbon nanotube (MWCNT) materials for beam energies of {approx}0.3 to 30 keV is presented based on event-by-event Monte Carlo simulation of electron trajectories using state-of-the-art scattering cross sections. The importance of different analytic approximations for computing the elastic and inelastic electron-scattering cross sections for MWCNTs is emphasized. We offer a simple parameterization for the total and differential elastic-scattering Mott cross section, using appropriate modifications to the Browning formula and the Thomas-Fermi screening parameter. A discrete-energy-loss approach to inelastic scattering based on dielectric theory is adopted using different descriptions of the differential cross section. The sensitivity of electron penetration and backscattering parameters to the underlying scattering models is examined. Our simulations confirm the recent experimental backscattering data on MWCNT forests and, in particular, the steep increase of the backscattering yield at sub-keV energies as well as the sidewalls escape effect at high-beam energies.

  13. Novel detector design for reducing intercell x-ray cross-talk in the variable resolution x-ray CT scanner: A Monte Carlo study

    SciTech Connect (OSTI)

    Arabi, Hosein; Asl, Ali Reza Kamali; Ay, Mohammad Reza; Zaidi, Habib

    2011-03-15

    Purpose: The variable resolution x-ray (VRX) CT scanner provides substantial improvement in the spatial resolution by matching the scanner's field of view (FOV) to the size of the object being imaged. Intercell x-ray cross-talk is one of the most important factors limiting the spatial resolution of the VRX detector. In this work, a new cell arrangement in the VRX detector is suggested to decrease the intercell x-ray cross-talk. The idea is to orient the detector cells toward the opening end of the detector. Methods: Monte Carlo simulations were used for performance assessment of the oriented cell detector design. Previously published design parameters and simulation results of x-ray cross-talk for the VRX detector were used for model validation using the GATE Monte Carlo package. In the first step, the intercell x-ray cross-talk of the actual VRX detector model was calculated as a function of the FOV. The obtained results indicated an optimum cell orientation angle of 28 deg. to minimize the x-ray cross-talk in the VRX detector. Thereafter, the intercell x-ray cross-talk in the oriented cell detector was modeled and quantified. Results: The intercell x-ray cross-talk in the actual detector model was considerably high, reaching up to 12% at FOVs from 24 to 38 cm. The x-ray cross-talk in the oriented cell detector was less than 5% for all possible FOVs, except 40 cm (maximum FOV). The oriented cell detector could provide considerable decrease in the intercell x-ray cross-talk for the VRX detector, thus leading to significant improvement in the spatial resolution and reduction in the spatial resolution nonuniformity across the detector length. Conclusions: The proposed oriented cell detector is the first dedicated detector design for the VRX CT scanners. Application of this concept to multislice and flat-panel VRX detectors would also result in higher spatial resolution.

  14. Simulation of Watts Bar Unit 1 Initial Startup Tests with Continuous...

    Office of Scientific and Technical Information (OSTI)

    Title: Simulation of Watts Bar Unit 1 Initial Startup Tests with Continuous Energy Monte Carlo Methods The Consortium for Advanced Simulation of Light Water Reactors* is developing ...

  15. Spatiotemporal Monte Carlo transport methods in x-ray semiconductor detectors: Application to pulse-height spectroscopy in a-Se

    SciTech Connect (OSTI)

    Fang Yuan; Badal, Andreu; Allec, Nicholas; Karim, Karim S.; Badano, Aldo

    2012-01-15

    Purpose: The authors describe a detailed Monte Carlo (MC) method for the coupled transport of ionizing particles and charge carriers in amorphous selenium (a-Se) semiconductor x-ray detectors, and model the effect of statistical variations on the detected signal. Methods: A detailed transport code was developed for modeling the signal formation process in semiconductor x-ray detectors. The charge transport routines include three-dimensional spatial and temporal models of electron-hole pair transport taking into account recombination and trapping. Many electron-hole pairs are created simultaneously in bursts from energy deposition events. Carrier transport processes include drift due to external field and Coulombic interactions, and diffusion due to Brownian motion. Results: Pulse-height spectra (PHS) have been simulated with different transport conditions for a range of monoenergetic incident x-ray energies and mammography radiation beam qualities. Two methods for calculating Swank factors from simulated PHS are shown, one using the entire PHS distribution, and the other using the photopeak. The latter ignores contributions from Compton scattering and K-fluorescence. Comparisons differ by approximately 2% between experimental measurements and simulations. Conclusions: The a-Se x-ray detector PHS responses simulated in this work include three-dimensional spatial and temporal transport of electron-hole pairs. These PHS were used to calculate the Swank factor and compare it with experimental measurements. The Swank factor was shown to be a function of x-ray energy and applied electric field. Trapping and recombination models are all shown to affect the Swank factor.

  16. HDRMC, an accelerated Monte Carlo dose calculator for high dose rate brachytherapy with CT-compatible applicators

    SciTech Connect (OSTI)

    Chibani, Omar C-M Ma, Charlie

    2014-05-15

    Purpose: To present a new accelerated Monte Carlo code for CT-based dose calculations in high dose rate (HDR) brachytherapy. The new code (HDRMC) accounts for both tissue and nontissue heterogeneities (applicator and contrast medium). Methods: HDRMC uses a fast ray-tracing technique and detailed physics algorithms to transport photons through a 3D mesh of voxels representing the patient anatomy with applicator and contrast medium included. A precalculated phase space file for the{sup 192}Ir source is used as source term. HDRM is calibrated to calculated absolute dose for real plans. A postprocessing technique is used to include the exact density and composition of nontissue heterogeneities in the 3D phantom. Dwell positions and angular orientations of the source are reconstructed using data from the treatment planning system (TPS). Structure contours are also imported from the TPS to recalculate dose-volume histograms. Results: HDRMC was first benchmarked against the MCNP5 code for a single source in homogenous water and for a loaded gynecologic applicator in water. The accuracy of the voxel-based applicator model used in HDRMC was also verified by comparing 3D dose distributions and dose-volume parameters obtained using 1-mm{sup 3} versus 2-mm{sup 3} phantom resolutions. HDRMC can calculate the 3D dose distribution for a typical HDR cervix case with 2-mm resolution in 5 min on a single CPU. Examples of heterogeneity effects for two clinical cases (cervix and esophagus) were demonstrated using HDRMC. The neglect of tissue heterogeneity for the esophageal case leads to the overestimate of CTV D90, CTV D100, and spinal cord maximum dose by 3.2%, 3.9%, and 3.6%, respectively. Conclusions: A fast Monte Carlo code for CT-based dose calculations which does not require a prebuilt applicator model is developed for those HDR brachytherapy treatments that use CT-compatible applicators. Tissue and nontissue heterogeneities should be taken into account in modern HDR

  17. Fast transit portal dosimetry using density-scaled layer modeling of aSi-based electronic portal imaging device and Monte Carlo method

    SciTech Connect (OSTI)

    Jung, Jae Won; Kim, Jong Oh; Yeo, Inhwan Jason; Cho, Young-Bin; Kim, Sun Mo; DiBiase, Steven

    2012-12-15

    Purpose: Fast and accurate transit portal dosimetry was investigated by developing a density-scaled layer model of electronic portal imaging device (EPID) and applying it to a clinical environment. Methods: The model was developed for fast Monte Carlo dose calculation. The model was validated through comparison with measurements of dose on EPID using first open beams of varying field sizes under a 20-cm-thick flat phantom. After this basic validation, the model was further tested by applying it to transit dosimetry and dose reconstruction that employed our predetermined dose-response-based algorithm developed earlier. The application employed clinical intensity-modulated beams irradiated on a Rando phantom. The clinical beams were obtained through planning on pelvic regions of the Rando phantom simulating prostate and large pelvis intensity modulated radiation therapy. To enhance agreement between calculations and measurements of dose near penumbral regions, convolution conversion of acquired EPID images was alternatively used. In addition, thickness-dependent image-to-dose calibration factors were generated through measurements of image and calculations of dose in EPID through flat phantoms of various thicknesses. The factors were used to convert acquired images in EPID into dose. Results: For open beam measurements, the model showed agreement with measurements in dose difference better than 2% across open fields. For tests with a Rando phantom, the transit dosimetry measurements were compared with forwardly calculated doses in EPID showing gamma pass rates between 90.8% and 98.8% given 4.5 mm distance-to-agreement (DTA) and 3% dose difference (DD) for all individual beams tried in this study. The reconstructed dose in the phantom was compared with forwardly calculated doses showing pass rates between 93.3% and 100% in isocentric perpendicular planes to the beam direction given 3 mm DTA and 3% DD for all beams. On isocentric axial planes, the pass rates varied

  18. Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ganesh, P.; Kim, Jeongnim; Park, Changwon; Yoon, Mina; Reboredo, Fernando A.; Kent, Paul R. C.

    2014-11-03

    In highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Moreover, the highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based onmore » point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. Our results demonstrate that the lithium carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.« less

  19. New multigroup Monte Carlo scattering algorithm suitable for neutral- and charged-particle Boltzmann and Fokker-Planck calculations

    SciTech Connect (OSTI)

    Sloan, D.P.

    1983-05-01

    Morel (1981) has developed multigroup Legendre cross sections suitable for input to standard discrete ordinates transport codes for performing charged-particle Fokker-Planck calculations in one-dimensional slab and spherical geometries. Since the Monte Carlo neutron transport code, MORSE, uses the same multigroup cross section data that discrete ordinates codes use, it was natural to consider whether Fokker-Planck calculations could be performed with MORSE. In order to extend the unique three-dimensional forward or adjoint capability of MORSE to Fokker-Planck calculations, the MORSE code was modified to correctly treat the delta-function scattering of the energy operator, and a new set of physically acceptable cross sections was derived to model the angular operator. Morel (1979) has also developed multigroup Legendre cross sections suitable for input to standard discrete ordinates codes for performing electron Boltzmann calculations. These electron cross sections may be treated in MORSE with the same methods developed to treat the Fokker-Planck cross sections. The large magnitude of the elastic scattering cross section, however, severely increases the computation or run time. It is well-known that approximate elastic cross sections are easily obtained by applying the extended transport (or delta function) correction to the Legendre coefficients of the exact cross section. An exact method for performing the extended transport cross section correction produces cross sections which are physically acceptable. Sample calculations using electron cross sections have demonstrated this new technique to be very effective in decreasing the large magnitude of the cross sections.

  20. Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: The Ti4O7 Magneli phase

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T.; Zhong, Xiaoling; Kent, Paul R. C.; Heinonen, Olle

    2016-06-07

    The Magneli phase Ti4O7 is an important transition metal oxide with a wide range of applications because of its interplay between charge, spin, and lattice degrees of freedom. At low temperatures, it has non-trivial magnetic states very close in energy, driven by electronic exchange and correlation interactions. We have examined three low- lying states, one ferromagnetic and two antiferromagnetic, and calculated their energies as well as Ti spin moment distributions using highly accurate Quantum Monte Carlo methods. We compare our results to those obtained from density functional theory- based methods that include approximate corrections for exchange and correlation. Our resultsmore » confirm the nature of the states and their ordering in energy, as compared with density-functional theory methods. However, the energy differences and spin distributions differ. Here, a detailed analysis suggests that non-local exchange-correlation functionals, in addition to other approximations such as LDA+U to account for correlations, are needed to simultaneously obtain better estimates for spin moments, distributions, energy differences and energy gaps.« less

  1. Monte-Carlo Code (MCNP) Modeling of the Advanced Test Reactor Applicable to the Mixed Oxide (MOX) Test Irradiation

    SciTech Connect (OSTI)

    G. S. Chang; R. C. Pederson

    2005-07-01

    Mixed oxide (MOX) test capsules prepared with weapons-derived plutonium have been irradiated to a burnup of 50 GWd/t. The MOX fuel was fabricated at Los Alamos National Laboratory by a master-mix process and has been irradiated in the Advanced Test Reactor (ATR) at the Idaho National Laboratory (INL). Previous withdrawals of the same fuel have occurred at 9, 21, 30, and 40 GWd/t. Oak Ridge National Laboratory (ORNL) manages this test series for the Department of Energys Fissile Materials Disposition Program (FMDP). The fuel burnup analyses presented in this study were performed using MCWO, a welldeveloped tool that couples the Monte Carlo transport code MCNP with the isotope depletion and buildup code ORIGEN-2. MCWO analysis yields time-dependent and neutron-spectrum-dependent minor actinide and Pu concentrations for the ATR small I-irradiation test position. The purpose of this report is to validate both the Weapons-Grade Mixed Oxide (WG-MOX) test assembly model and the new fuel burnup analysis methodology by comparing the computed results against the neutron monitor measurements.

  2. Many-body ab-initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A.

    2015-10-28

    We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bulk modulus, respectively. The quasiparticle bandgap was also computed, and the DMC result of 4.72 (0.17) eV compares well with the experimental value of 4.3 eV. Furthermore, DMC calculations of excited states at the L, Z, and the gamma point of the Brillouin zone reveal a flat upper valence band for NiO, in good agreement with Angle Resolved Photoemission Spectroscopy results. To studymore » defect properties, we evaluated the formation energies of the neutral and charged vacancies of oxygen and nickel in NiO. A formation energy of 7.2 (0.15) eV was found for the oxygen vacancy under oxygen rich conditions. For the Ni vacancy, we obtained a formation energy of 3.2 (0.15) eV under Ni rich conditions. These results confirm that NiO occurs as a p-type material with the dominant intrinsic vacancy defect being Ni vacancy.« less

  3. SU-E-T-584: Commissioning of the MC2 Monte Carlo Dose Computation Engine

    SciTech Connect (OSTI)

    Titt, U; Mirkovic, D; Liu, A; Ciangaru, G; Mohan, R; Anand, A; Perles, L

    2014-06-01

    Purpose: An automated system, MC2, was developed to convert DICOM proton therapy treatment plans into a sequence MCNPX input files, and submit these to a computing cluster. MC2 converts the results into DICOM format, and any treatment planning system can import the data for comparison vs. conventional dose predictions. This work describes the data and the efforts made to validate the MC2 system against measured dose profiles and how the system was calibrated to predict the correct number of monitor units (MUs) to deliver the prescribed dose. Methods: A set of simulated lateral and longitudinal profiles was compared to data measured for commissioning purposes and during annual quality assurance efforts. Acceptance criteria were relative dose differences smaller than 3% and differences in range (in water) of less than 2 mm. For two out of three double scattering beam lines validation results were already published. Spot checks were performed to assure proper performance. For the small snout, all available measurements were used for validation vs. simulated data. To calibrate the dose per MU, the energy deposition per source proton at the center of the spread out Bragg peaks (SOBPs) was recorded for a set of SOBPs from each option. Subsequently these were then scaled to the results of dose per MU determination based on published methods. The simulations of the doses in the magnetically scanned beam line were also validated vs. measured longitudinal and lateral profiles. The source parameters were fine tuned to achieve maximum agreement with measured data. The dosimetric calibration was performed by scoring energy deposition per proton, and scaling the results to a standard dose measurement of a 10 x 10 x 10 cm3 volume irradiation using 100 MU. Results: All simulated data passed the acceptance criteria. Conclusion: MC2 is fully validated and ready for clinical application.

  4. Les Houches guidebook to Monte Carlo generators for hadron collider physics

    SciTech Connect (OSTI)

    Dobbs, Matt A.; Frixione, Stefano; Laenen, Eric; Tollefson, Kirsten

    2004-03-01

    Recently the collider physics community has seen significant advances in the formalisms and implementations of event generators. This review is a primer of the methods commonly used for the simulation of high energy physics events at particle colliders. We provide brief descriptions, references, and links to the specific computer codes which implement the methods. The aim is to provide an overview of the available tools, allowing the reader to ascertain which tool is best for a particular application, but also making clear the limitations of each tool.

  5. Les Houches Guidebook to Monte Carlo generators for hadron collider physics

    SciTech Connect (OSTI)

    Dobbs, M.A

    2004-08-24

    Recently the collider physics community has seen significant advances in the formalisms and implementations of event generators. This review is a primer of the methods commonly used for the simulation of high energy physics events at particle colliders. We provide brief descriptions, references, and links to the specific computer codes which implement the methods. The aim is to provide an overview of the available tools, allowing the reader to ascertain which tool is best for a particular application, but also making clear the limitations of each tool.

  6. Generalizing the self-healing diffusion Monte Carlo approach to finite temperature: a path for the optimization of low-energy many-body basis expansions

    SciTech Connect (OSTI)

    Kim, Jeongnim; Reboredo, Fernando A

    2014-01-01

    The self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem. Phys. {\\bf 136}, 204101 (2012)] and some ideas of the correlation function Monte Carlo approach [D. M. Ceperley and B. Bernu, J. Chem. Phys. {\\bf 89}, 6316 (1988)] are blended to obtain a method for the calculation of thermodynamic properties of many-body systems at low temperatures. In order to allow the evolution in imaginary time to describe the density matrix, we remove the fixed-node restriction using complex antisymmetric trial wave functions. A statistical method is derived for the calculation of finite temperature properties of many-body systems near the ground state. In the process we also obtain a parallel algorithm that optimizes the many-body basis of a small subspace of the many-body Hilbert space. This small subspace is optimized to have maximum overlap with the one expanded by the lower energy eigenstates of a many-body Hamiltonian. We show in a model system that the Helmholtz free energy is minimized within this subspace as the iteration number increases. We show that the subspace expanded by the small basis systematically converges towards the subspace expanded by the lowest energy eigenstates. Possible applications of this method to calculate the thermodynamic properties of many-body systems near the ground state are discussed. The resulting basis can be also used to accelerate the calculation of the ground or excited states with Quantum Monte Carlo.

  7. Monte Carlo modeling of electron density in hypersonic rarefied gas flows

    SciTech Connect (OSTI)

    Fan, Jin; Zhang, Yuhuai; Jiang, Jianzheng

    2014-12-09

    The electron density distribution around a vehicle employed in the RAM-C II flight test is calculated with the DSMC method. To resolve the mole fraction of electrons which is several orders lower than those of the primary species in the free stream, an algorithm named as trace species separation (TSS) is utilized. The TSS algorithm solves the primary and trace species separately, which is similar to the DSMC overlay techniques; however it generates new simulated molecules of trace species, such as ions and electrons in each cell, basing on the ionization and recombination rates directly, which differs from the DSMC overlay techniques based on probabilistic models. The electron density distributions computed by TSS agree well with the flight data measured in the RAM-C II test along a decent trajectory at three altitudes 81km, 76km, and 71km.

  8. Monte Carlo analysis of critical phenomenon of the Ising model on memory stabilizer structures

    SciTech Connect (OSTI)

    Viteri, C. Ricardo; Tomita, Yu; Brown, Kenneth R.

    2009-10-15

    We calculate the critical temperature of the Ising model on a set of graphs representing a concatenated three-bit error-correction code. The graphs are derived from the stabilizer formalism used in quantum error correction. The stabilizer for a subspace is defined as the group of Pauli operators whose eigenvalues are +1 on the subspace. The group can be generated by a subset of operators in the stabilizer, and the choice of generators determines the structure of the graph. The Wolff algorithm, together with the histogram method and finite-size scaling, is used to calculate both the critical temperature and the critical exponents of each structure. The simulations show that the choice of stabilizer generators, both the number and the geometry, has a large effect on the critical temperature.

  9. Optimization of Depletion Modeling and Simulation for the High...

    Office of Scientific and Technical Information (OSTI)

    for the high-fidelity modeling and simulation of the ... Mathematics and Computation (M&C), Supercomputing in Nuclear Applications (SNA) and the Monte Carlo (MC) Method, ...

  10. Monte Carlo modeling and analyses of YALINA booster subcritical assembly, Part III : low enriched uranium conversion analyses.

    SciTech Connect (OSTI)

    Talamo, A.; Gohar, Y. (Nuclear Engineering Division) [Nuclear Engineering Division

    2011-05-12

    This study investigates the performance of the YALINA Booster subcritical assembly, located in Belarus, during operation with high (90%), medium (36%), and low (21%) enriched uranium fuels in the assembly's fast zone. The YALINA Booster is a zero-power, subcritical assembly driven by a conventional neutron generator. It was constructed for the purpose of investigating the static and dynamic neutronics properties of accelerator driven subcritical systems, and to serve as a fast neutron source for investigating the properties of nuclear reactions, in particular transmutation reactions involving minor-actinides. The first part of this study analyzes the assembly's performance with several fuel types. The MCNPX and MONK Monte Carlo codes were used to determine effective and source neutron multiplication factors, effective delayed neutron fraction, prompt neutron lifetime, neutron flux profiles and spectra, and neutron reaction rates produced from the use of three neutron sources: californium, deuterium-deuterium, and deuterium-tritium. In the latter two cases, the external neutron source operates in pulsed mode. The results discussed in the first part of this report show that the use of low enriched fuel in the fast zone of the assembly diminishes neutron multiplication. Therefore, the discussion in the second part of the report focuses on finding alternative fuel loading configurations that enhance neutron multiplication while using low enriched uranium fuel. It was found that arranging the interface absorber between the fast and the thermal zones in a circular rather than a square array is an effective method of operating the YALINA Booster subcritical assembly without downgrading neutron multiplication relative to the original value obtained with the use of the high enriched uranium fuels in the fast zone.

  11. A Monte Carlo neutron transport code for eigenvalue calculations on a dual-GPU system and CUDA environment

    SciTech Connect (OSTI)

    Liu, T.; Ding, A.; Ji, W.; Xu, X. G. [Nuclear Engineering and Engineering Physics, Rensselaer Polytechnic Inst., Troy, NY 12180 (United States); Carothers, C. D. [Dept. of Computer Science, Rensselaer Polytechnic Inst. RPI (United States); Brown, F. B. [Los Alamos National Laboratory (LANL) (United States)

    2012-07-01

    Monte Carlo (MC) method is able to accurately calculate eigenvalues in reactor analysis. Its lengthy computation time can be reduced by general-purpose computing on Graphics Processing Units (GPU), one of the latest parallel computing techniques under development. The method of porting a regular transport code to GPU is usually very straightforward due to the 'embarrassingly parallel' nature of MC code. However, the situation becomes different for eigenvalue calculation in that it will be performed on a generation-by-generation basis and the thread coordination should be explicitly taken care of. This paper presents our effort to develop such a GPU-based MC code in Compute Unified Device Architecture (CUDA) environment. The code is able to perform eigenvalue calculation under simple geometries on a multi-GPU system. The specifics of algorithm design, including thread organization and memory management were described in detail. The original CPU version of the code was tested on an Intel Xeon X5660 2.8 GHz CPU, and the adapted GPU version was tested on NVIDIA Tesla M2090 GPUs. Double-precision floating point format was used throughout the calculation. The result showed that a speedup of 7.0 and 33.3 were obtained for a bare spherical core and a binary slab system respectively. The speedup factor was further increased by a factor of {approx}2 on a dual GPU system. The upper limit of device-level parallelism was analyzed, and a possible method to enhance the thread-level parallelism was proposed. (authors)

  12. Implicit Monte Carlo with a linear discontinuous finite element material solution and piecewise non-constant opacity

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Wollaeger, Ryan T.; Wollaber, Allan B.; Urbatsch, Todd J.; Densmore, Jeffery D.

    2016-05-04

    Here, the non-linear thermal radiative-transfer equations can be solved in various ways. One popular way is the Fleck and Cummings Implicit Monte Carlo (IMC) method. The IMC method was originally formulated with piecewise-constant material properties. For domains with a coarse spatial grid and large temperature gradients, an error known as numerical teleportation may cause artificially non-causal energy propagation and consequently an inaccurate material temperature. Source tilting is a technique to reduce teleportation error by constructing sub-spatial-cell (or sub-cell) emission profiles from which IMC particles are sampled. Several source tilting schemes exist, but some allow teleportation error to persist. We examinemore » the effect of source tilting in problems with a temperature-dependent opacity. Within each cell, the opacity is evaluated continuously from a temperature profile implied by the source tilt. For IMC, this is a new approach to modeling the opacity. We find that applying both source tilting along with a source tilt-dependent opacity can introduce another dominant error that overly inhibits thermal wavefronts. We show that we can mitigate both teleportation and under-propagation errors if we discretize the temperature equation with a linear discontinuous (LD) trial space. Our method is for opacities ~ 1/T3, but we formulate and test a slight extension for opacities ~ 1/T3.5, where T is temperature. We find our method avoids errors that can be incurred by IMC with continuous source tilt constructions and piecewise-constant material temperature updates.« less

  13. Monte Carlo without chains

    SciTech Connect (OSTI)

    Chorin, Alexandre J.

    2007-12-12

    A sampling method for spin systems is presented. The spin lattice is written as the union of a nested sequence of sublattices, all but the last with conditionally independent spins, which are sampled in succession using their marginals. The marginals are computed concurrently by a fast algorithm; errors in the evaluation of the marginals are offset by weights. There are no Markov chains and each sample is independent of the previous ones; the cost of a sample is proportional to the number of spins (but the number of samples needed for good statistics may grow with array size). The examples include the Edwards-Anderson spin glass in three dimensions.

  14. SU-E-T-224: Is Monte Carlo Dose Calculation Method Necessary for Cyberknife Brain Treatment Planning?

    SciTech Connect (OSTI)

    Wang, L; Fourkal, E; Hayes, S; Jin, L; Ma, C

    2014-06-01

    Purpose: To study the dosimetric difference resulted in using the pencil beam algorithm instead of Monte Carlo (MC) methods for tumors adjacent to the skull. Methods: We retrospectively calculated the dosimetric differences between RT and MC algorithms for brain tumors treated with CyberKnife located adjacent to the skull for 18 patients (total of 27 tumors). The median tumor sizes was 0.53-cc (range 0.018-cc to 26.2-cc). The absolute mean distance from the tumor to the skull was 2.11 mm (range - 17.0 mm to 9.2 mm). The dosimetric variables examined include the mean, maximum, and minimum doses to the target, the target coverage (TC) and conformality index. The MC calculation used the same MUs as the RT dose calculation without further normalization and 1% statistical uncertainty. The differences were analyzed by tumor size and distance from the skull. Results: The TC was generally reduced with the MC calculation (24 out of 27 cases). The average difference in TC between RT and MC was 3.3% (range 0.0% to 23.5%). When the TC was deemed unacceptable, the plans were re-normalized in order to increase the TC to 99%. This resulted in a 6.9% maximum change in the prescription isodose line. The maximum changes in the mean, maximum, and minimum doses were 5.4 %, 7.7%, and 8.4%, respectively, before re-normalization. When the TC was analyzed with regards to target size, it was found that the worst coverage occurred with the smaller targets (0.018-cc). When the TC was analyzed with regards to the distance to the skull, there was no correlation between proximity to the skull and TC between the RT and MC plans. Conclusions: For smaller targets (< 4.0-cc), MC should be used to re-evaluate the dose coverage after RT is used for the initial dose calculation in order to ensure target coverage.

  15. Structure of AgI-doped Ge-In-S glasses: Experiment, reverse Monte Carlo modelling, and density functional calculations

    SciTech Connect (OSTI)

    Chrissanthopoulos, A.; Jovari, P.; Kaban, I.; Gruner, S.; Kavetskyy, T.; Borc, J.; Wang, W.; Ren, J.; Chen, G.; Yannopoulos, S.N.

    2012-08-15

    We report an investigation of the structure and vibrational modes of Ge-In-S-AgI bulk glasses using X-ray diffraction, EXAFS spectroscopy, Reverse Monte-Carlo (RMC) modelling, Raman spectroscopy, and density functional theoretical (DFT) calculations. The combination of these techniques made it possible to elucidate the short- and medium-range structural order of these glasses. Data interpretation revealed that the AgI-free glass structure is composed of a network where GeS{sub 4/2} tetrahedra are linked with trigonal InS{sub 3/2} units; S{sub 3/2}Ge-GeS{sub 3/2} ethane-like species linked with InS{sub 4/2}{sup -} tetrahedra form sub-structures which are dispersed in the network structure. The addition of AgI into the Ge-In-S glassy matrix causes appreciable structural changes, enriching the Indium species with Iodine terminal atoms. The existence of trigonal species InS{sub 2/2}I and tetrahedral units InS{sub 3/2}I{sup -} and InS{sub 2/2}I{sub 2}{sup -} is compatible with the EXAFS and RMC analysis. Their vibrational properties (harmonic frequencies and Raman activities) calculated by DFT are in very good agreement with the experimental values determined by Raman spectroscopy. - Graphical abstract: Experiment (XRD, EXAFS, RMC, Raman scattering) and density functional calculations are employed to study the structure of AgI-doped Ge-In-S glasses. The role of mixed structural units as illustrated in the figure is elucidated. Highlights: Black-Right-Pointing-Pointer Doping Ge-In-S glasses with AgI causes significant changes in glass structure. Black-Right-Pointing-Pointer Experiment and DFT are combined to elucidate short- and medium-range structural order. Black-Right-Pointing-Pointer Indium atoms form both (InS{sub 4/2}){sup -} tetrahedra and InS{sub 3/2} planar triangles. Black-Right-Pointing-Pointer (InS{sub 4/2}){sup -} tetrahedra bond to (S{sub 3/2}Ge-GeS{sub 3/2}){sup 2+} ethane-like units forming neutral sub-structures. Black-Right-Pointing-Pointer Mixed

  16. SU-E-T-585: Commissioning of Electron Monte Carlo in Eclipse Treatment Planning System for TrueBeam

    SciTech Connect (OSTI)

    Yang, X; Lasio, G; Zhou, J; Lin, M; Yi, B; Guerrero, M

    2014-06-01

    Purpose: To commission electron Monte Carlo (eMC) algorithm in Eclipse Treatment Planning System (TPS) for TrueBeam Linacs, including the evaluation of dose calculation accuracy for small fields and oblique beams and comparison with the existing eMC model for Clinacs. Methods: Electron beam percent-depth-dose (PDDs) and profiles with and without applicators, as well as output factors, were measured from two Varian TrueBeam machines. Measured data were compared against the Varian TrueBeam Representative Beam Data (VTBRBD). The selected data set was transferred into Eclipse for beam configuration. Dose calculation accuracy from eMC was evaluated for open fields, small cut-out fields, and oblique beams at different incident angles. The TrueBeam data was compared to the existing Clinac data and eMC model to evaluate the differences among Linac types. Results: Our measured data indicated that electron beam PDDs from our TrueBeam machines are well matched to those from our Varian Clinac machines, but in-air profiles, cone factors and open-filed output factors are significantly different. The data from our two TrueBeam machines were well represented by the VTBRBD. Variations of TrueBeam PDDs and profiles were within the 2% /2mm criteria for all energies, and the output factors for fields with and without applicators all agree within 2%. Obliquity factor for two clinically relevant applicator sizes (1010 and 1515 cm{sup 2}) and three oblique angles (15, 30, and 45 degree) were measured for nominal R100, R90, and R80 of each electron beam energy. Comparisons of calculations using eMC of obliquity factors and cut-out factors versus measurements will be presented. Conclusion: eMC algorithm in Eclipse TPS can be configured using the VTBRBD. Significant differences between TrueBeam and Clinacs were found in in-air profiles and open field output factors. The accuracy of the eMC algorithm was evaluated for a wide range of cut-out factors and oblique incidence.

  17. SU-E-T-557: Monte Carlo Modeling of Philips RT-250 Orthovoltage Unit for Beam Spectrum Modulation

    SciTech Connect (OSTI)

    Reynoso, F; Cho, S

    2015-06-15

    Purpose: To develop and validate a Monte Carlo (MC) model of a Phillips RT-250 orthovoltage unit to test various beam spectrum modulation strategies for in vitro/vivo studies. A model of this type would enable the production of unconventional beams from a typical orthovoltage unit for novel therapeutic applications such as gold nanoparticle-aided radiotherapy. Methods: The MCNP5 code system was used to create a MC model of the head of RT-250 and a 30 × 30 × 30 cm{sup 3} water phantom. For the x-ray machine head, the current model includes the vacuum region, beryllium window, collimators, inherent filters and exterior steel housing. For increased computational efficiency, the primary x-ray spectrum from the target was calculated from a well-validated analytical software package. Calculated percentage-depth-dose (PDD) values and photon spectra were validated against experimental data from film and Compton-scatter spectrum measurements. Results: The model was validated for three common settings of the machine namely, 250 kVp (0.25 mm Cu), 125 kVp (2 mm Al), and 75 kVp (2 mm Al). The MC results for the PDD curves were compared with film measurements and showed good agreement for all depths with a maximum difference of 4 % around dmax and under 2.5 % for all other depths. The primary photon spectra were also measured and compared with the MC results showing reasonable agreement between the two, validating the input spectra and the final spectra as predicted by the current MC model. Conclusion: The current MC model accurately predicted the dosimetric and spectral characteristics of each beam from the RT-250 orthovoltage unit, demonstrating its applicability and reliability for beam spectrum modulation tasks. It accomplished this without the need to model the bremsstrahlung xray production from the target, while significantly improved on computational efficiency by at least two orders of magnitude. Supported by DOD/PCRP grant W81XWH-12-1-0198.

  18. SU-C-201-06: Utility of Quantitative 3D SPECT/CT Imaging in Patient Specific Internal Dosimetry of 153-Samarium with GATE Monte Carlo Package

    SciTech Connect (OSTI)

    Fallahpoor, M; Abbasi, M; Sen, A; Parach, A; Kalantari, F

    2015-06-15

    Purpose: Patient-specific 3-dimensional (3D) internal dosimetry in targeted radionuclide therapy is essential for efficient treatment. Two major steps to achieve reliable results are: 1) generating quantitative 3D images of radionuclide distribution and attenuation coefficients and 2) using a reliable method for dose calculation based on activity and attenuation map. In this research, internal dosimetry for 153-Samarium (153-Sm) was done by SPECT-CT images coupled GATE Monte Carlo package for internal dosimetry. Methods: A 50 years old woman with bone metastases from breast cancer was prescribed 153-Sm treatment (Gamma: 103keV and beta: 0.81MeV). A SPECT/CT scan was performed with the Siemens Simbia-T scanner. SPECT and CT images were registered using default registration software. SPECT quantification was achieved by compensating for all image degrading factors including body attenuation, Compton scattering and collimator-detector response (CDR). Triple energy window method was used to estimate and eliminate the scattered photons. Iterative ordered-subsets expectation maximization (OSEM) with correction for attenuation and distance-dependent CDR was used for image reconstruction. Bilinear energy mapping is used to convert Hounsfield units in CT image to attenuation map. Organ borders were defined by the itk-SNAP toolkit segmentation on CT image. GATE was then used for internal dose calculation. The Specific Absorbed Fractions (SAFs) and S-values were reported as MIRD schema. Results: The results showed that the largest SAFs and S-values are in osseous organs as expected. S-value for lung is the highest after spine that can be important in 153-Sm therapy. Conclusion: We presented the utility of SPECT-CT images and Monte Carlo for patient-specific dosimetry as a reliable and accurate method. It has several advantages over template-based methods or simplified dose estimation methods. With advent of high speed computers, Monte Carlo can be used for treatment planning

  19. The impact of low-Z and high-Z metal implants in IMRT: A Monte Carlo study of dose inaccuracies in commercial dose algorithms

    SciTech Connect (OSTI)

    Spadea, Maria Francesca; Verburg, Joost Mathias; Seco, Joao; Baroni, Guido

    2014-01-15

    Purpose: The aim of the study was to evaluate the dosimetric impact of low-Z and high-Z metallic implants on IMRT plans. Methods: Computed tomography (CT) scans of three patients were analyzed to study effects due to the presence of Titanium (low-Z), Platinum and Gold (high-Z) inserts. To eliminate artifacts in CT images, a sinogram-based metal artifact reduction algorithm was applied. IMRT dose calculations were performed on both the uncorrected and corrected images using a commercial planning system (convolution/superposition algorithm) and an in-house Monte Carlo platform. Dose differences between uncorrected and corrected datasets were computed and analyzed using gamma index (P?{sub <1}) and setting 2 mm and 2% as distance to agreement and dose difference criteria, respectively. Beam specific depth dose profiles across the metal were also examined. Results: Dose discrepancies between corrected and uncorrected datasets were not significant for low-Z material. High-Z materials caused under-dosage of 20%25% in the region surrounding the metal and over dosage of 10%15% downstream of the hardware. Gamma index test yielded P?{sub <1}>99% for all low-Z cases; while for high-Z cases it returned 91% < P?{sub <1}< 99%. Analysis of the depth dose curve of a single beam for low-Z cases revealed that, although the dose attenuation is altered inside the metal, it does not differ downstream of the insert. However, for high-Z metal implants the dose is increased up to 10%12% around the insert. In addition, Monte Carlo method was more sensitive to the presence of metal inserts than superposition/convolution algorithm. Conclusions: The reduction in terms of dose of metal artifacts in CT images is relevant for high-Z implants. In this case, dose distribution should be calculated using Monte Carlo algorithms, given their superior accuracy in dose modeling in and around the metal. In addition, the knowledge of the composition of metal inserts improves the accuracy of the Monte

  20. Using Rose’s metal alloy as a pinhole collimator material in preclinical small-animal imaging: A Monte Carlo evaluation

    SciTech Connect (OSTI)

    Peterson, Mikael Strand, Sven-Erik; Ljungberg, Michael

    2015-04-15

    Purpose: Pinhole collimation is the most common method of high-resolution preclinical single photon emission computed tomography imaging. The collimators are usually constructed from dense materials with high atomic numbers, such as gold and platinum, which are expensive and not always flexible in the fabrication step. In this work, the authors have investigated the properties of a fusible alloy called Rose’s metal and its potential in pinhole preclinical imaging. When compared to current standard pinhole materials such as gold and platinum, Rose’s metal has a lower density and a relatively low effective atomic number. However, it is inexpensive, has a low melting point, and does not contract when solidifying. Once cast, the piece can be machined with high precision. The aim of this study was to evaluate the imaging properties for Rose’s metal and compare them with those of standard materials. Methods: After validating their Monte Carlo code by comparing its results with published data and the results from analytical calculations, they investigated different pinhole geometries by varying the collimator material, acceptance angle, aperture diameter, and photon incident angle. The penetration-to-scatter and penetration-to-total component ratios, sensitivity, and the spatial resolution were determined for gold, tungsten, and Rose’s metal for two radionuclides, {sup 99}Tc{sup m} and {sup 125}I. Results: The Rose’s metal pinhole-imaging simulations show higher penetration/total and scatter/total ratios. For example, the penetration/total is 50% for gold and 75% for Rose’s metal when simulating {sup 99}Tc{sup m} with a 0.3 mm aperture diameter and a 60° acceptance angle. However, the degradation in spatial resolution remained below 10% relative to the spatial resolution for gold for acceptance angles below 40° and aperture diameters larger than 0.5 mm. Conclusions: Extra penetration and scatter associated with Rose’s metal contribute to degradation in the

  1. Experimental Component Characterization, Monte-Carlo-Based Image Generation and Source Reconstruction for the Neutron Imaging System of the National Ignition Facility

    SciTech Connect (OSTI)

    Barrera, C A; Moran, M J

    2007-08-21

    The Neutron Imaging System (NIS) is one of seven ignition target diagnostics under development for the National Ignition Facility. The NIS is required to record hot-spot (13-15 MeV) and downscattered (6-10 MeV) images with a resolution of 10 microns and a signal-to-noise ratio (SNR) of 10 at the 20% contour. The NIS is a valuable diagnostic since the downscattered neutrons reveal the spatial distribution of the cold fuel during an ignition attempt, providing important information in the case of a failed implosion. The present study explores the parameter space of several line-of-sight (LOS) configurations that could serve as the basis for the final design. Six commercially available organic scintillators were experimentally characterized for their light emission decay profile and neutron sensitivity. The samples showed a long lived decay component that makes direct recording of a downscattered image impossible. The two best candidates for the NIS detector material are: EJ232 (BC422) plastic fibers or capillaries filled with EJ399B. A Monte Carlo-based end-to-end model of the NIS was developed to study the imaging capabilities of several LOS configurations and verify that the recovered sources meet the design requirements. The model includes accurate neutron source distributions, aperture geometries (square pinhole, triangular wedge, mini-penumbral, annular and penumbral), their point spread functions, and a pixelated scintillator detector. The modeling results show that a useful downscattered image can be obtained by recording the primary peak and the downscattered images, and then subtracting a decayed version of the former from the latter. The difference images need to be deconvolved in order to obtain accurate source distributions. The images are processed using a frequency-space modified-regularization algorithm and low-pass filtering. The resolution and SNR of these sources are quantified by using two surrogate sources. The simulations show that all LOS

  2. Monte Carlo evaluation of CTDI{sub {infinity}} in infinitely long cylinders of water, polyethylene and PMMA with diameters from 10 mm to 500 mm

    SciTech Connect (OSTI)

    Zhou Hong; Boone, John M.

    2008-06-15

    Monte Carlo simulations were used to evaluate the radiation dose to infinitely long cylinders of water, polyethylene, and poly(methylmethacrylate) (PMMA) from 10 to 500 mm in diameter. Radiation doses were computed by simulating a 10 mm divergent primary beam striking the cylinder at z=0, and the scattered radiation in the -z and +z directions was integrated out to infinity. Doses were assessed using the total energy deposited divided by the mass of the 10-mm-thick volume of material in the primary beam. This approach is consistent with the notion of the computed tomography dose index (CTDI) integrated over infinite z, which is equivalent to the dose near the center of an infinitely long CT scan. Monoenergetic x-ray beams were studied from 5 to 140 keV, allowing polyenergetic x-ray spectra to be evaluated using a weighted average. The radiation dose for a 10-mm-thick CT slice was assessed at the center, edge, and over the entire diameter of the phantom. The geometry of a commercial CT scanner was simulated, and the computed results were in good agreement with measured doses. The absorbed dose in water for 120 kVp x-ray spectrum with no bow tie filter for a 50 mm cylinder diameter was about 1.2 mGy per mGy air kerma at isocenter for both the peripheral and center regions, and dropped to 0.84 mGy/mGy for a 500-mm-diam water phantom at the periphery, where the corresponding value for the center location was 0.19 mGy/mGy. The influence of phantom composition was studied. For a diameter of 100 mm, the dose coefficients were 1.23 for water, 1.02 for PMMA, and 0.94 for polyethylene (at 120 kVp). For larger diameter phantoms, the order changed--for a 400 mm phantom, the dose coefficient of polyethylene (0.25) was greater than water (0.21) and PMMA (0.16). The influence of the head and body bow tie filters was also studied. For the peripheral location, the dose coefficients when no bow tie filter was used were high (e.g., for a water phantom at 120 kVp at a diameter of 300

  3. RCPO1 - A Monte Carlo program for solving neutron and photon transport problems in three dimensional geometry with detailed energy description and depletion capability

    SciTech Connect (OSTI)

    Ondis, L.A., II; Tyburski, L.J.; Moskowitz, B.S.

    2000-03-01

    The RCP01 Monte Carlo program is used to analyze many geometries of interest in nuclear design and analysis of light water moderated reactors such as the core in its pressure vessel with complex piping arrangement, fuel storage arrays, shipping and container arrangements, and neutron detector configurations. Written in FORTRAN and in use on a variety of computers, it is capable of estimating steady state neutron or photon reaction rates and neutron multiplication factors. The energy range covered in neutron calculations is that relevant to the fission process and subsequent slowing-down and thermalization, i.e., 20 MeV to 0 eV. The same energy range is covered for photon calculations.

  4. The impact of absorption coefficient on polarimetric determination of Berry phase based depth resolved characterization of biomedical scattering samples: a polarized Monte Carlo investigation

    SciTech Connect (OSTI)

    Baba, Justin S; Koju, Vijay; John, Dwayne O

    2016-01-01

    The modulation of the state of polarization of photons due to scatter generates associated geometric phase that is being investigated as a means for decreasing the degree of uncertainty in back-projecting the paths traversed by photons detected in backscattered geometry. In our previous work, we established that polarimetrically detected Berry phase correlates with the mean photon penetration depth of the backscattered photons collected for image formation. In this work, we report on the impact of state-of-linear-polarization (SOLP) filtering on both the magnitude and population distributions of image forming detected photons as a function of the absorption coefficient of the scattering sample. The results, based on Berry phase tracking implemented Polarized Monte Carlo Code, indicate that sample absorption plays a significant role in the mean depth attained by the image forming backscattered detected photons.

  5. Validation of columnar CsI x-ray detector responses obtained with hybridMANTIS, a CPU-GPU Monte Carlo code for coupled x-ray, electron, and optical transport

    SciTech Connect (OSTI)

    Sharma, Diksha; Badano, Aldo

    2013-03-15

    Purpose: hybridMANTIS is a Monte Carlo package for modeling indirect x-ray imagers using columnar geometry based on a hybrid concept that maximizes the utilization of available CPU and graphics processing unit processors in a workstation. Methods: The authors compare hybridMANTIS x-ray response simulations to previously published MANTIS and experimental data for four cesium iodide scintillator screens. These screens have a variety of reflective and absorptive surfaces with different thicknesses. The authors analyze hybridMANTIS results in terms of modulation transfer function and calculate the root mean square difference and Swank factors from simulated and experimental results. Results: The comparison suggests that hybridMANTIS better matches the experimental data as compared to MANTIS, especially at high spatial frequencies and for the thicker screens. hybridMANTIS simulations are much faster than MANTIS with speed-ups up to 5260. Conclusions: hybridMANTIS is a useful tool for improved description and optimization of image acquisition stages in medical imaging systems and for modeling the forward problem in iterative reconstruction algorithms.

  6. A Monte Carlo simulation for bipolar resistive memory switching in large band-gap oxides

    SciTech Connect (OSTI)

    Hur, Ji-Hyun E-mail: jeonsh@korea.ac.kr; Lee, Dongsoo; Jeon, Sanghun E-mail: jeonsh@korea.ac.kr

    2015-11-16

    A model that describes bilayered bipolar resistive random access memory (BL-ReRAM) switching in oxide with a large band gap is presented. It is shown that, owing to the large energy barrier between the electrode and thin oxide layer, the electronic conduction is dominated by trap-assisted tunneling. The model is composed of an atomic oxygen vacancy migration model and an electronic tunneling conduction model. We also show experimentally observed three-resistance-level switching in Ru/ZrO{sub 2}/TaO{sub x} BL-ReRAM that can be explained by the two types of traps, i.e., shallow and deep traps in ZrO{sub 2}.

  7. Random-Walk Monte Carlo Simulation of Intergranular Gas Bubble Nucleation in UO2 Fuel

    SciTech Connect (OSTI)

    Yongfeng Zhang; Michael R. Tonks; S. B. Biner; D.A. Andersson

    2012-11-01

    Using a random-walk particle algorithm, we investigate the clustering of fission gas atoms on grain bound- aries in oxide fuels. The computational algorithm implemented in this work considers a planar surface representing a grain boundary on which particles appear at a rate dictated by the Booth flux, migrate two dimensionally according to their grain boundary diffusivity, and coalesce by random encounters. Specifically, the intergranular bubble nucleation density is the key variable we investigate using a parametric study in which the temperature, grain boundary gas diffusivity, and grain boundary segregation energy are varied. The results reveal that the grain boundary bubble nucleation density can vary widely due to these three parameters, which may be an important factor in the observed variability in intergranular bubble percolation among grain boundaries in oxide fuel during fission gas release.

  8. Radial quasiballistic transport in time-domain thermoreflectance studied using Monte Carlo simulations

    SciTech Connect (OSTI)

    Ding, D.; Chen, X.; Minnich, A. J.

    2014-04-07

    Recently, a pump beam size dependence of thermal conductivity was observed in Si at cryogenic temperatures using time-domain thermal reflectance (TDTR). These observations were attributed to quasiballistic phonon transport, but the interpretation of the measurements has been semi-empirical. Here, we present a numerical study of the heat conduction that occurs in the full 3D geometry of a TDTR experiment, including an interface, using the Boltzmann transport equation. We identify the radial suppression function that describes the suppression in heat flux, compared to Fourier's law, that occurs due to quasiballistic transport and demonstrate good agreement with experimental data. We also discuss unresolved discrepancies that are important topics for future study.

  9. Monte Carlo simulation of PET and SPECT imaging of {sup 90}Y...

    Office of Scientific and Technical Information (OSTI)

    The amount of activity was 163 MBq, with an acquisition time of 40 min. Results: The ... Country of Publication: United States Language: English Subject: 07 ISOTOPES AND RADIATION ...

  10. Monte Carlo N–Particle Transport Code System Including MCNP6.1, MCNP5-1.60, MCNPX-2.7.0 and Data Libraries.

    Energy Science and Technology Software Center (OSTI)

    2013-07-16

    Version 01 US DOE 10CFR810 Jurisdiction. MCNP6™ is a general-purpose, continuous-energy, generalized-geometry, time-dependent, Monte Carlo radiation-transport code designed to track many particle types over broad ranges of energies. MCNP6 represents the culmination of a multi-year effort to merge the MCNP5™ [X-503] and MCNPX™ [PEL11] codes into a single product comprising all features of both. For those familiar with previous versions of MCNP, you will discover the code has been expanded to handle a multitude ofmore » particles and to include model physics options for energies above the cross-section table range, a material burnup feature, and delayed particle production. Expanded and/or new tally, source, and variance-reduction options are available to the user as well as an improved plotting capability. The capability to calculate keff eigenvalues for fissile systems remains a standard feature. Although MCNP6 is simply and accurately described as the merger of MCNP5 and MCNPX capabilities, the result is much more than the sum of these two computer codes. MCNP6 is the result of five years of effort by the MCNP5 and MCNPX code development teams. These groups of people, residing in the Los Alamos National Laboratory's (LANL) X Computational Physics Division, Monte Carlo Codes Group (XCP-3), and Nuclear Engineering and Nonproliferation Division, Systems Design and Analysis Group (NEN-5, formerly D-5), have combined their code development efforts to produce the next evolution of MCNP. While maintenance and bug fixes will continue for MCNP5 v.1.60 and MCNPX v.2.7.0 for upcoming years, new code development capabilities will be developed and released only in MCNP6. In fact, this initial production release of MCNP6 (v. 1.0) contains 16 new features not previously found in either code. These new features include (among others) the abilities to import unstructured mesh geometries from the finite element code Abaqus, to transport photons down to 1.0 eV, to model

  11. Monte Carlo N–Particle Transport Code System Including MCNP6.1, MCNP5-1.60, MCNPX-2.7.0 and Data Libraries.

    Energy Science and Technology Software Center (OSTI)

    2013-07-16

    Version 00 US DOE 10CFR810 Jurisdiction. MCNP6™ is a general-purpose, continuous-energy, generalized-geometry, time-dependent, Monte Carlo radiation-transport code designed to track many particle types over broad ranges of energies. MCNP6 represents the culmination of a multi-year effort to merge the MCNP5™ [X-503] and MCNPX™ [PEL11] codes into a single product comprising all features of both. For those familiar with previous versions of MCNP, you will discover the code has been expanded to handle a multitude ofmore » particles and to include model physics options for energies above the cross-section table range, a material burnup feature, and delayed particle production. Expanded and/or new tally, source, and variance-reduction options are available to the user as well as an improved plotting capability. The capability to calculate keff eigenvalues for fissile systems remains a standard feature. Although MCNP6 is simply and accurately described as the merger of MCNP5 and MCNPX capabilities, the result is much more than the sum of these two computer codes. MCNP6 is the result of five years of effort by the MCNP5 and MCNPX code development teams. These groups of people, residing in the Los Alamos National Laboratory's (LANL) X Computational Physics Division, Monte Carlo Codes Group (XCP-3), and Nuclear Engineering and Nonproliferation Division, Systems Design and Analysis Group (NEN-5, formerly D-5), have combined their code development efforts to produce the next evolution of MCNP. While maintenance and bug fixes will continue for MCNP5 v.1.60 and MCNPX v.2.7.0 for upcoming years, new code development capabilities will be developed and released only in MCNP6. In fact, this initial production release of MCNP6 (v. 1.0) contains 16 new features not previously found in either code. These new features include (among others) the abilities to import unstructured mesh geometries from the finite element code Abaqus, to transport photons down to 1.0 eV, to model

  12. SU-E-T-71: Commissioning and Acceptance Testing of a Commercial Monte Carlo Electron Dose Calculation Model (eMC) for TrueBeam

    SciTech Connect (OSTI)

    Sheu, R; Tseng, T; Powers, A; Lo, Y

    2014-06-01

    Purpose: To provide commissioning and acceptance test data of the Varian Eclipse electron Monte Carlo model (eMC v.11) for TrueBeam linac. We also investigated the uncertainties in beam model parameters and dose calculation results for different geometric configurations. Methods: For beam commissioning, PTW CC13 thimble chamber and IBA Blue Phantom2 were used to collect PDD and dose profiles in air. Cone factors were measured with a parallel plate chamber (PTW N23342) in solid water. GafChromic EBT3 films were used for dose calculation verifications to compare with parallel plate chamber results in the following test geometries: oblique incident, extended distance, small cutouts, elongated cutouts, irregular surface, and heterogeneous layers. Results: Four electron energies (6e, 9e, 12e, and 15e) and five cones (66, 1010, 1515, 2020, and 2525) with standard cutouts were calculated for different grid sizes (1, 1.5,2, and 2.5 mm) and compared with chamber measurements. The results showed calculations performed with a coarse grid size underestimated the absolute dose. The underestimation decreased as energy increased. For 6e, the underestimation (max 3.3 %) was greater than the statistical uncertainty level (3%) and was systematically observed for all cone sizes. By using a 1mm grid size, all the calculation results agreed with measurements within 5% for all test configurations. The calculations took 21s and 46s for 6e and 15e (2.5mm grid size) respectively distributed on 4 calculation servants. Conclusion: In general, commissioning the eMC dose calculation model on TrueBeam is straightforward and thedose calculation is in good agreement with measurements for all test cases. Monte Carlo dose calculation provides more accurate results which improves treatment planning quality. However, the normal acceptable grid size (2.5mm) would cause systematic underestimation in absolute dose calculation for lower energies, such as 6e. Users need to be cautious in this

  13. MaGe - a GEANT4-based Monte Carlo Application Framework for Low-background Germanium Experiments

    SciTech Connect (OSTI)

    Boswell, M.; Chan, Yuen-Dat; Detwiler, Jason A.; Finnerty, P.; Henning, R.; Gehman, Victor; Johnson, Robert A.; Jordan, David V.; Kazkaz, Kareem; Knapp, Markus; Kroninger, Kevin; Lenz, Daniel; Leviner, L.; Liu, Jing; Liu, Xiang; MacMullin, S.; Marino, Michael G.; Mokhtarani, A.; Pandola, Luciano; Schubert, Alexis G.; Schubert, J.; Tomei, Claudia; Volynets, Oleksandr

    2011-06-13

    We describe a physics simulation software framework, MAGE, that is based on the GEANT4 simulation toolkit. MAGE is used to simulate the response of ultra-low radioactive background radiation detectors to ionizing radiation, specifically the MAJ ORANA and GE RDA neutrinoless double-beta decay experiments. MAJ ORANA and GERDA use high-purity germanium technology to search for the neutrinoless double-beta decay of the 76 Ge isotope, and MAGE is jointly developed between these two collaborations. The MAGE framework contains simulated geometries of common objects, prototypes, test stands, and the actual experiments. It also implements customized event generators, GE ANT 4 physics lists, and output formats. All of these features are available as class libraries that are typically compiled into a single executable. The user selects the particular experimental setup implementation at run-time via macros. The combination of all these common classes into one framework reduces duplication of efforts, eases comparison between simulated data and experiment, and simplifies the addition of new detectors to be simulated. This paper focuses on the software framework, custom event generators, and physics list.

  14. Monte Carlo evidence for the deviation from the Alexander-Orbach rule in three-dimensional percolation

    SciTech Connect (OSTI)

    Pandey, R.B.; Stauffer, D.; Zabolitzky, J.G.

    1987-11-01

    Computer simulation is used to study the diffusion at the percolation threshold on large simple cubic lattices. The exponent k for the rms displacement r with t in r - t/sup k/ is found to be smaller than 0.2, while the Alexander-Orbach 4/3 rule for the spectral dimension predicts k = 0.201 +/- 0.002.

  15. Quantum Monte Carlo calculations of electromagnetic transitions in $^8$Be with meson-exchange currents derived from chiral effective field theory

    SciTech Connect (OSTI)

    Pastore, S.; Wiringa, Robert B.; Pieper, Steven C.; Schiavilla, Rocco

    2014-08-01

    We report quantum Monte Carlo calculations of electromagnetic transitions in $^8$Be. The realistic Argonne $v_{18}$ two-nucleon and Illinois-7 three-nucleon potentials are used to generate the ground state and nine excited states, with energies that are in excellent agreement with experiment. A dozen $M1$ and eight $E2$ transition matrix elements between these states are then evaluated. The $E2$ matrix elements are computed only in impulse approximation, with those transitions from broad resonant states requiring special treatment. The $M1$ matrix elements include two-body meson-exchange currents derived from chiral effective field theory, which typically contribute 20--30\\% of the total expectation value. Many of the transitions are between isospin-mixed states; the calculations are performed for isospin-pure states and then combined with the empirical mixing coefficients to compare to experiment. In general, we find that transitions between states that have the same dominant spatial symmetry are in decent agreement with experiment, but those transitions between different spatial symmetries are often significantly underpredicted.

  16. Experiments and Theoretical Data for Studying the Impact of Fission Yield Uncertainties on the Nuclear Fuel Cycle with TALYS/GEF and the Total Monte Carlo Method

    SciTech Connect (OSTI)

    Pomp, S.; Al-Adili, A.; Alhassan, E.; Gustavsson, C.; Helgesson, P.; Hellesen, C.; Koning, A.J.; Lantz, M.; Österlund, M.; Rochman, D.; Simutkin, V.; Sjöstrand, H.; Solders, A.

    2015-01-15

    We describe the research program of the nuclear reactions research group at Uppsala University concerning experimental and theoretical efforts to quantify and reduce nuclear data uncertainties relevant for the nuclear fuel cycle. We briefly describe the Total Monte Carlo (TMC) methodology and how it can be used to study fuel cycle and accident scenarios, and summarize our relevant experimental activities. Input from the latter is to be used to guide the nuclear models and constrain parameter space for TMC. The TMC method relies on the availability of good nuclear models. For this we use the TALYS code which is currently being extended to include the GEF model for the fission channel. We present results from TALYS-1.6 using different versions of GEF with both default and randomized input parameters and compare calculations with experimental data for {sup 234}U(n,f) in the fast energy range. These preliminary studies reveal some systematic differences between experimental data and calculations but give overall good and promising results.

  17. Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

    SciTech Connect (OSTI)

    Cox, Stephen J.; Michaelides, Angelos; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ ; Towler, Michael D.; Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J.J. Thomson Avenue, Cambridge CB3 0HE ; Alf, Dario; Department of Earth Sciences, University College London Gower Street, London WC1E 6BT

    2014-05-07

    High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion dominated interactions. The performance of some commonly used exchange-correlation functionals and all-atom point charge force fields is evaluated. Our results show that none of the exchange-correlation functionals tested are sufficient to describe both the energetics and the structure of methane hydrate accurately, while the point charge force fields perform badly in their description of the cohesive energy but fair well for the dissociation energetics. By comparing to ice I{sub h}, we show that a good prediction of the volume and cohesive energies for the hydrate relies primarily on an accurate description of the hydrogen bonded water framework, but that to correctly predict stability of the hydrate with respect to dissociation to ice I{sub h} and methane gas, accuracy in the water-methane interaction is also required. Our results highlight the difficulty that density functional theory faces in describing both the hydrogen bonded water framework and the dispersion bound methane.

  18. Production and dosimetry of simultaneous therapeutic photons and electrons beam by linear accelerator: A Monte Carlo study

    SciTech Connect (OSTI)

    Khledi, Navid; Sardari, Dariush; Arbabi, Azim; Ameri, Ahmad; Mohammadi, Mohammad

    2015-02-24

    Depending on the location and depth of tumor, the electron or photon beams might be used for treatment. Electron beam have some advantages over photon beam for treatment of shallow tumors to spare the normal tissues beyond of the tumor. In the other hand, the photon beam are used for deep targets treatment. Both of these beams have some limitations, for example the dependency of penumbra with depth, and the lack of lateral equilibrium for small electron beam fields. In first, we simulated the conventional head configuration of Varian 2300 for 16 MeV electron, and the results approved by benchmarking the Percent Depth Dose (PDD) and profile of the simulation and measurement. In the next step, a perforated Lead (Pb) sheet with 1mm thickness placed at the top of the applicator holder tray. This layer producing bremsstrahlung x-ray and a part of the electrons passing through the holes, in result, we have a simultaneous mixed electron and photon beam. For making the irradiation field uniform, a layer of steel placed after the Pb layer. The simulation was performed for 10×10, and 4×4 cm2 field size. This study was showed the advantages of mixing the electron and photon beam by reduction of pure electron's penumbra dependency with the depth, especially for small fields, also decreasing of dramatic changes of PDD curve with irradiation field size.

  19. Simulation of energy absorption spectrum in NaI crystal detector...

    Office of Scientific and Technical Information (OSTI)

    Simulation of energy absorption spectrum in NaI crystal detector for multiple gamma energy using Monte Carlo method Citation Details In-Document Search Title: Simulation of energy ...

  20. Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz

    SciTech Connect (OSTI)

    Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco Casula, Michele; Sorella, Sandro

    2015-06-07

    We study the ionization energy, electron affinity, and the ? ? ?{sup ?} ({sup 1}L{sub a}) excitation energy of the anthracene molecule, by means of variational quantum Monte Carlo (QMC) methods based on a Jastrow correlated antisymmetrized geminal power (JAGP) wave function, developed on molecular orbitals (MOs). The MO-based JAGP ansatz allows one to rigorously treat electron transitions, such as the HOMO ? LUMO one, which underlies the {sup 1}L{sub a} excited state. We present a QMC optimization scheme able to preserve the rank of the antisymmetrized geminal power matrix, thanks to a constrained minimization with projectors built upon symmetry selected MOs. We show that this approach leads to stable energy minimization and geometry relaxation of both ground and excited states, performed consistently within the correlated QMC framework. Geometry optimization of excited states is needed to make a reliable and direct comparison with experimental adiabatic excitation energies. This is particularly important in ?-conjugated and polycyclic aromatic hydrocarbons, where there is a strong interplay between low-lying energy excitations and structural modifications, playing a functional role in many photochemical processes. Anthracene is an ideal benchmark to test these effects. Its geometry relaxation energies upon electron excitation are of up to 0.3 eV in the neutral {sup 1}L{sub a} excited state, while they are of the order of 0.1 eV in electron addition and removal processes. Significant modifications of the ground state bond length alternation are revealed in the QMC excited state geometry optimizations. Our QMC study yields benchmark results for both geometries and energies, with values below chemical accuracy if compared to experiments, once zero point energy effects are taken into account.

  1. SU-E-T-595: Design of a Graphical User Interface for An In-House Monte Carlo Based Treatment Planning System: Planning and Contouring Tools

    SciTech Connect (OSTI)

    EMAM, M; Eldib, A; Lin, M; Li, J; Chibani, O; Ma, C

    2014-06-01

    Purpose: An in-house Monte Carlo based treatment planning system (MC TPS) has been developed for modulated electron radiation therapy (MERT). Our preliminary MERT planning experience called for a more user friendly graphical user interface. The current work aimed to design graphical windows and tools to facilitate the contouring and planning process. Methods: Our In-house GUI MC TPS is built on a set of EGS4 user codes namely MCPLAN and MCBEAM in addition to an in-house optimization code, which was named as MCOPTIM. Patient virtual phantom is constructed using the tomographic images in DICOM format exported from clinical treatment planning systems (TPS). Treatment target volumes and critical structures were usually contoured on clinical TPS and then sent as a structure set file. In our GUI program we developed a visualization tool to allow the planner to visualize the DICOM images and delineate the various structures. We implemented an option in our code for automatic contouring of the patient body and lungs. We also created an interface window displaying a three dimensional representation of the target and also showing a graphical representation of the treatment beams. Results: The new GUI features helped streamline the planning process. The implemented contouring option eliminated the need for performing this step on clinical TPS. The auto detection option for contouring the outer patient body and lungs was tested on patient CTs and it was shown to be accurate as compared to that of clinical TPS. The three dimensional representation of the target and the beams allows better selection of the gantry, collimator and couch angles. Conclusion: An in-house GUI program has been developed for more efficient MERT planning. The application of aiding tools implemented in the program is time saving and gives better control of the planning process.

  2. SU-E-T-587: Monte Carlo Versus Ray-Tracing for Treatment Planning Involving CNS Tumors On the MultiPlan System for CyberKnife Radiosurgery

    SciTech Connect (OSTI)

    Forbang, R Teboh

    2014-06-01

    Purpose: MultiPlan, the treatment planning system for the CyberKnife Robotic Radiosurgery system offers two approaches to dose computation, namely Ray-Tracing (RT), the default technique and Monte Carlo (MC), an option. RT is deterministic, however it accounts for primary heterogeneity only. MC on the other hand has an uncertainty associated with the calculation results. The advantage is that in addition, it accounts for heterogeneity effects on the scattered dose. Not all sites will benefit from MC. The goal of this work was to focus on central nervous system (CNS) tumors and compare dosimetrically, treatment plans computed with RT versus MC. Methods: Treatment plans were computed using both RT and MC for sites covering (a) the brain (b) C-spine (c) upper T-spine (d) lower T-spine (e) L-spine and (f) sacrum. RT was first used to compute clinically valid treatment plans. Then the same treatment parameters, monitor units, beam weights, etc., were used in the MC algorithm to compute the dose distribution. The plans were then compared for tumor coverage to illustrate the difference if any. All MC calculations were performed at a 1% uncertainty. Results: Using the RT technique, the tumor coverage for the brain, C-spine (C3–C7), upper T-spine (T4–T6), lower T-spine (T10), Lspine (L2) and sacrum were 96.8%, 93.1%, 97.2%, 87.3%, 91.1%, and 95.3%. The corresponding tumor coverage based on the MC approach was 98.2%, 95.3%, 87.55%, 88.2%, 92.5%, and 95.3%. It should be noted that the acceptable planning target coverage for our clinical practice is >95%. The coverage can be compromised for spine tumors to spare normal tissues such as the spinal cord. Conclusion: For treatment planning involving the CNS, RT and MC appear to be similar for most sites but for the T-spine area where most of the beams traverse lung tissue. In this case, MC is highly recommended.

  3. SU-E-T-256: Optimizing the Combination of Targeted Radionuclide Therapy Agents Using a Multi-Scale Patient-Specific Monte Carlo Dosimetry Platform

    SciTech Connect (OSTI)

    Besemer, A; Bednarz, B; Titz, B; Grudzinski, J; Weichert, J; Hall, L

    2014-06-01

    Purpose: Combination targeted radionuclide therapy (TRT) is appealing because it can potentially exploit different mechanisms of action from multiple radionuclides as well as the variable dose rates due to the different radionuclide half-lives. The work describes the development of a multiobjective optimization algorithm to calculate the optimal ratio of radionuclide injection activities for delivery of combination TRT. Methods: The diapeutic (diagnostic and therapeutic) agent, CLR1404, was used as a proof-of-principle compound in this work. Isosteric iodine substitution in CLR1404 creates a molecular imaging agent when labeled with I-124 or a targeted radiotherapeutic agent when labeled with I-125 or I-131. PET/CT images of high grade glioma patients were acquired at 4.5, 24, and 48 hours post injection of 124I-CLR1404. The therapeutic 131I-CLR1404 and 125ICLR1404 absorbed dose (AD) and biological effective dose (BED) were calculated for each patient using a patient-specific Monte Carlo dosimetry platform. The optimal ratio of injection activities for each radionuclide was calculated with a multi-objective optimization algorithm using the weighted sum method. Objective functions such as the tumor dose heterogeneity and the ratio of the normal tissue to tumor doses were minimized and the relative importance weights of each optimization function were varied. Results: For each optimization function, the program outputs a Pareto surface map representing all possible combinations of radionuclide injection activities so that values that minimize the objective function can be visualized. A Pareto surface map of the weighted sum given a set of user-specified importance weights is also displayed. Additionally, the ratio of optimal injection activities as a function of the all possible importance weights is generated so that the user can select the optimal ratio based on the desired weights. Conclusion: Multi-objective optimization of radionuclide injection activities can

  4. Quantitative assessment of the accuracy of dose calculation using pencil beam and Monte Carlo algorithms and requirements for clinical quality assurance

    SciTech Connect (OSTI)

    Ali, Imad; Ahmad, Salahuddin

    2013-10-01

    To compare the doses calculated using the BrainLAB pencil beam (PB) and Monte Carlo (MC) algorithms for tumors located in various sites including the lung and evaluate quality assurance procedures required for the verification of the accuracy of dose calculation. The dose-calculation accuracy of PB and MC was also assessed quantitatively with measurement using ionization chamber and Gafchromic films placed in solid water and heterogeneous phantoms. The dose was calculated using PB convolution and MC algorithms in the iPlan treatment planning system from BrainLAB. The dose calculation was performed on the patient's computed tomography images with lesions in various treatment sites including 5 lungs, 5 prostates, 4 brains, 2 head and necks, and 2 paraspinal tissues. A combination of conventional, conformal, and intensity-modulated radiation therapy plans was used in dose calculation. The leaf sequence from intensity-modulated radiation therapy plans or beam shapes from conformal plans and monitor units and other planning parameters calculated by the PB were identical for calculating dose with MC. Heterogeneity correction was considered in both PB and MC dose calculations. Dose-volume parameters such as V95 (volume covered by 95% of prescription dose), dose distributions, and gamma analysis were used to evaluate the calculated dose by PB and MC. The measured doses by ionization chamber and EBT GAFCHROMIC film in solid water and heterogeneous phantoms were used to quantitatively asses the accuracy of dose calculated by PB and MC. The dose-volume histograms and dose distributions calculated by PB and MC in the brain, prostate, paraspinal, and head and neck were in good agreement with one another (within 5%) and provided acceptable planning target volume coverage. However, dose distributions of the patients with lung cancer had large discrepancies. For a plan optimized with PB, the dose coverage was shown as clinically acceptable, whereas in reality, the MC showed a

  5. QMC Simulations Database for Predictive Modeling and Theory | Argonne

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Leadership Computing Facility Researchers at Argonne, Purdue, and Oak Ridge are studying the properties of catalytic nanoparticles on graphene supports using Quantum Monte Carlo methods. Researchers at Argonne, Purdue, and Oak Ridge are studying the properties of catalytic nanoparticles on graphene supports using Quantum Monte Carlo methods. These simulations provide descriptions of the electronic and energetic properties of these catalysts at an unprecedented level of accuracy. Supported

  6. GPU Acceleration of Mean Free Path Based Kernel Density Estimators in Monte Carlo Neutronics Simulations with Curvilinear Geometries

    SciTech Connect (OSTI)

    Burke, Timothy Patrick; Kiedrowski, Brian; Martin, William R.; Brown, Forrest B.

    2015-08-27

    KDEs show potential reducing variance for global solutions (flux, reaction rates) when compared to histogram solutions.

  7. Inflection points of microcanonical entropy: Monte Carlo simulation of q state Potts model on a finite square lattice

    SciTech Connect (OSTI)

    Praveen, E. Satyanarayana, S. V. M.

    2014-04-24

    Traditional definition of phase transition involves an infinitely large system in thermodynamic limit. Finite systems such as biological proteins exhibit cooperative behavior similar to phase transitions. We employ recently discovered analysis of inflection points of microcanonical entropy to estimate the transition temperature of the phase transition in q state Potts model on a finite two dimensional square lattice for q=3 (second order) and q=8 (first order). The difference of energy density of states (DOS) ? ln g(E) = ln g(E+ ?E) ?ln g(E) exhibits a point of inflexion at a value corresponding to inverse transition temperature. This feature is common to systems exhibiting both first as well as second order transitions. While the difference of DOS registers a monotonic variation around the point of inflexion for systems exhibiting second order transition, it has an S-shape with a minimum and maximum around the point of inflexion for the case of first order transition.

  8. Role of positive ions on the surface production of negative ions in a fusion plasma reactor type negative ion sourceInsights from a three dimensional particle-in-cell Monte Carlo collisions model

    SciTech Connect (OSTI)

    Fubiani, G.; Boeuf, J. P. [Universit de Toulouse, UPS, INPT, LAPLACE (Laboratoire Plasma et Conversion d'Energie), 118 route de Narbonne, F-31062 Toulouse cedex 9 (France) [Universit de Toulouse, UPS, INPT, LAPLACE (Laboratoire Plasma et Conversion d'Energie), 118 route de Narbonne, F-31062 Toulouse cedex 9 (France); CNRS, LAPLACE, F-31062 Toulouse (France)

    2013-11-15

    Results from a 3D self-consistent Particle-In-Cell Monte Carlo Collisions (PIC MCC) model of a high power fusion-type negative ion source are presented for the first time. The model is used to calculate the plasma characteristics of the ITER prototype BATMAN ion source developed in Garching. Special emphasis is put on the production of negative ions on the plasma grid surface. The question of the relative roles of the impact of neutral hydrogen atoms and positive ions on the cesiated grid surface has attracted much attention recently and the 3D PIC MCC model is used to address this question. The results show that the production of negative ions by positive ion impact on the plasma grid is small with respect to the production by atomic hydrogen or deuterium bombardment (less than 10%)

  9. Stochastic Parallel PARticle Kinetic Simulator

    Energy Science and Technology Software Center (OSTI)

    2008-07-01

    SPPARKS is a kinetic Monte Carlo simulator which implements kinetic and Metropolis Monte Carlo solvers in a general way so that they can be hooked to applications of various kinds. Specific applications are implemented in SPPARKS as physical models which generate events (e.g. a diffusive hop or chemical reaction) and execute them one-by-one. Applications can run in paralle so long as the simulation domain can be partitoned spatially so that multiple events can be invokedmore » simultaneously. SPPARKS is used to model various kinds of mesoscale materials science scenarios such as grain growth, surface deposition and growth, and reaction kinetics. It can also be used to develop new Monte Carlo models that hook to the existing solver and paralle infrastructure provided by the code.« less

  10. Fission Particle Emission Multiplicity Simulation

    Energy Science and Technology Software Center (OSTI)

    2006-09-27

    Simulates discrete neutron and gamma-ray emission from the fission of heavy nuclei that is either spontaneous or neutron induced. This is a function library that encapsulates the fission physics and is intended to be called Monte Carlo transport code.

  11. Calculation of the total potential between two deformed heavy ion nuclei using the Monte Carlo method and M3Y nucleon-nucleon forces

    SciTech Connect (OSTI)

    Ghodsi, O. N.; Zanganeh, V.

    2009-04-15

    In the current study, a simulation technique has been employed to calculate the total potential between two deformed nuclei. It has been shown that this simulation technique is an efficient one for calculating the total potential for all possible orientations between the symmetry axes of the interacting nuclei using the realistic nuclear matter density and the M3Y nucleon-nucleon effective forces. The analysis of the results obtained for the {sup 48}Ca+{sup 238}U, {sup 46}Ti+{sup 46}Ti, and {sup 27}Al+{sup 70}Ge reactions reveal that considering the density dependent effects in the M3Y forces causes the nuclear potential to drop by an amount of 0.4 MeV.

  12. Monte Carlo study of efficiency roll-off of phosphorescent organic light-emitting diodes: Evidence for dominant role of triplet-polaron quenching

    SciTech Connect (OSTI)

    Eersel, H. van, E-mail: h.v.eersel@tue.nl; Coehoorn, R. [Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven (Netherlands); Philips Research Laboratories, High Tech Campus 4, 5656 AE Eindhoven (Netherlands); Bobbert, P. A.; Janssen, R. A. J. [Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven (Netherlands)

    2014-10-06

    We present an advanced molecular-scale organic light-emitting diode (OLED) model, integrating both electronic and excitonic processes. Using this model, we can reproduce the measured efficiency roll-off for prototypical phosphorescent OLED stacks based on the green dye tris[2-phenylpyridine]iridium (Ir(ppy){sub 3}) and the red dye octaethylporphine platinum (PtOEP) and study the cause of the roll-off as function of the current density. Both the voltage versus current density characteristics and roll-off agree well with experimental data. Surprisingly, the results of the simulations lead us to conclude that, contrary to what is often assumed, not triplet-triplet annihilation but triplet-polaron quenching is the dominant mechanism causing the roll-off under realistic operating conditions. Simulations for devices with an optimized recombination profile, achieved by carefully tuning the dye trap depth, show that it will be possible to fabricate OLEDs with a drastically reduced roll-off. It is envisaged that J{sub 90}, the current density at which the efficiency is reduced to 90%, can be increased by almost one order of magnitude as compared to the experimental state-of-the-art.

  13. SU-E-J-147: Monte Carlo Study of the Precision and Accuracy of Proton CT Reconstructed Relative Stopping Power Maps

    SciTech Connect (OSTI)

    Dedes, G; Asano, Y; Parodi, K; Arbor, N; Dauvergne, D; Testa, E; Letang, J; Rit, S

    2015-06-15

    Purpose: The quantification of the intrinsic performances of proton computed tomography (pCT) as a modality for treatment planning in proton therapy. The performance of an ideal pCT scanner is studied as a function of various parameters. Methods: Using GATE/Geant4, we simulated an ideal pCT scanner and scans of several cylindrical phantoms with various tissue equivalent inserts of different sizes. Insert materials were selected in order to be of clinical relevance. Tomographic images were reconstructed using a filtered backprojection algorithm taking into account the scattering of protons into the phantom. To quantify the performance of the ideal pCT scanner, we study the precision and the accuracy with respect to the theoretical relative stopping power ratios (RSP) values for different beam energies, imaging doses, insert sizes and detector positions. The planning range uncertainty resulting from the reconstructed RSP is also assessed by comparison with the range of the protons in the analytically simulated phantoms. Results: The results indicate that pCT can intrinsically achieve RSP resolution below 1%, for most examined tissues at beam energies below 300 MeV and for imaging doses around 1 mGy. RSP maps accuracy of less than 0.5 % is observed for most tissue types within the studied dose range (0.2–1.5 mGy). Finally, the uncertainty in the proton range due to the accuracy of the reconstructed RSP map is well below 1%. Conclusion: This work explores the intrinsic performance of pCT as an imaging modality for proton treatment planning. The obtained results show that under ideal conditions, 3D RSP maps can be reconstructed with an accuracy better than 1%. Hence, pCT is a promising candidate for reducing the range uncertainties introduced by the use of X-ray CT alongside with a semiempirical calibration to RSP.Supported by the DFG Cluster of Excellence Munich-Centre for Advanced Photonics (MAP)

  14. Stereotactic, Single-Dose Irradiation of Lung Tumors: A Comparison of Absolute Dose and Dose Distribution Between Pencil Beam and Monte Carlo Algorithms Based on Actual Patient CT Scans

    SciTech Connect (OSTI)

    Chen Huixiao; Lohr, Frank; Fritz, Peter; Wenz, Frederik; Dobler, Barbara; Lorenz, Friedlieb; Muehlnickel, Werner

    2010-11-01

    Purpose: Dose calculation based on pencil beam (PB) algorithms has its shortcomings predicting dose in tissue heterogeneities. The aim of this study was to compare dose distributions of clinically applied non-intensity-modulated radiotherapy 15-MV plans for stereotactic body radiotherapy between voxel Monte Carlo (XVMC) calculation and PB calculation for lung lesions. Methods and Materials: To validate XVMC, one treatment plan was verified in an inhomogeneous thorax phantom with EDR2 film (Eastman Kodak, Rochester, NY). Both measured and calculated (PB and XVMC) dose distributions were compared regarding profiles and isodoses. Then, 35 lung plans originally created for clinical treatment by PB calculation with the Eclipse planning system (Varian Medical Systems, Palo Alto, CA) were recalculated by XVMC (investigational implementation in PrecisePLAN [Elekta AB, Stockholm, Sweden]). Clinically relevant dose-volume parameters for target and lung tissue were compared and analyzed statistically. Results: The XVMC calculation agreed well with film measurements (<1% difference in lateral profile), whereas the deviation between PB calculation and film measurements was up to +15%. On analysis of 35 clinical cases, the mean dose, minimal dose and coverage dose value for 95% volume of gross tumor volume were 1.14 {+-} 1.72 Gy, 1.68 {+-} 1.47 Gy, and 1.24 {+-} 1.04 Gy lower by XVMC compared with PB, respectively (prescription dose, 30 Gy). The volume covered by the 9 Gy isodose of lung was 2.73% {+-} 3.12% higher when calculated by XVMC compared with PB. The largest differences were observed for small lesions circumferentially encompassed by lung tissue. Conclusions: Pencil beam dose calculation overestimates dose to the tumor and underestimates lung volumes exposed to a given dose consistently for 15-MV photons. The degree of difference between XVMC and PB is tumor size and location dependent. Therefore XVMC calculation is helpful to further optimize treatment planning.

  15. Monte Carlo N–Particle Transport Code System Including MCNP6.1.1BETA, MCNP6.1, MCNP5-1.60, MCNPX-2.7.0 and Data Libraries.

    Energy Science and Technology Software Center (OSTI)

    2014-09-01

    Version 01 MCNP6™ is a general-purpose, continuous-energy, generalized-geometry, time-dependent, Monte Carlo radiation-transport code designed to track many particle types over broad ranges of energies. This MCNP6.1.1Beta is a follow-on to the MCNP6.1 production version which itself was the culmination of a multi-year effort to merge the MCNP5™ [X-503] and MCNPX™ [PEL11] codes into a single product. This MCNP6.1.1 beta has been released in order to provide the radiation transport community with the latest feature developmentsmore » and bug fixes in the code. MCNP6.1.1 has taken input from a group of people, residing in the Los Alamos National Laboratory's (LANL) X Computational Physics Division, Radiation Transport Group (XCP-3), and Nuclear Engineering and Nonproliferation Division, Systems Design and Analysis Group (NEN-5). They have combined their code development efforts to produce this next evolution of MCNP. For those familiar with previous versions of MCNP, you will discover the code has been expanded to handle a multitude of particles and to include model physics options for energies above the cross-section table range, a material burnup feature, and delayed particle production. Expanded and/or new tally, source, and variance-reduction options are available to the user as well as an improved plotting capability. The capability to calculate keff eigenvalues for fissile systems remains a standard feature. Although MCNP6 is simply and accurately described as the merger of MCNP5 and MCNPX capabilities, the result is much more than the sum of these two computer codes. MCNP6 is the result of five years of effort by the MCNP5 and MCNPX code development teams.« less

  16. Quantum Process Matrix Computation by Monte Carlo

    Energy Science and Technology Software Center (OSTI)

    2012-09-11

    The software package, processMC, is a python script that allows for the rapid modeling of small , noisy quantum systems and the computation of the averaged quantum evolution map.

  17. Statistical assessment of Monte Carlo distributional tallies

    SciTech Connect (OSTI)

    Kiedrowski, Brian C; Solomon, Clell J

    2010-12-09

    Four tests are developed to assess the statistical reliability of distributional or mesh tallies. To this end, the relative variance density function is developed and its moments are studied using simplified, non-transport models. The statistical tests are performed upon the results of MCNP calculations of three different transport test problems and appear to show that the tests are appropriate indicators of global statistical quality.

  18. Bias in Dynamic Monte Carlo Alpha Calculations

    SciTech Connect (OSTI)

    Sweezy, Jeremy Ed; Nolen, Steven Douglas; Adams, Terry R.; Trahan, Travis John

    2015-02-06

    A 1/N bias in the estimate of the neutron time-constant (commonly denoted as α) has been seen in dynamic neutronic calculations performed with MCATK. In this paper we show that the bias is most likely caused by taking the logarithm of a stochastic quantity. We also investigate the known bias due to the particle population control method used in MCATK. We conclude that this bias due to the particle population control method is negligible compared to other sources of bias.

  19. SU-E-T-481: Dosimetric Comparison of Acuros XB and Anisotropic Analytic Algorithm with Commercial Monte Carlo Based Dose Calculation Algorithm for Stereotactic Body Radiation Therapy of Lung Cancer

    SciTech Connect (OSTI)

    Cao, M; Tenn, S; Lee, C; Yang, Y; Lamb, J; Agazaryan, N; Lee, P; Low, D

    2014-06-01

    Purpose: To evaluate performance of three commercially available treatment planning systems for stereotactic body radiation therapy (SBRT) of lung cancer using the following algorithms: Boltzmann transport equation based algorithm (AcurosXB AXB), convolution based algorithm Anisotropic Analytic Algorithm (AAA); and Monte Carlo based algorithm (XVMC). Methods: A total of 10 patients with early stage non-small cell peripheral lung cancer were included. The initial clinical plans were generated using the XVMC based treatment planning system with a prescription of 54Gy in 3 fractions following RTOG0613 protocol. The plans were recalculated with the same beam parameters and monitor units using AAA and AXB algorithms. A calculation grid size of 2mm was used for all algorithms. The dose distribution, conformity, and dosimetric parameters for the targets and organs at risk (OAR) are compared between the algorithms. Results: The average PTV volume was 19.6mL (range 4.247.2mL). The volume of PTV covered by the prescribed dose (PTV-V100) were 93.972.00%, 95.072.07% and 95.102.97% for XVMC, AXB and AAA algorithms, respectively. There was no significant difference in high dose conformity index; however, XVMC predicted slightly higher values (p=0.04) for the ratio of 50% prescription isodose volume to PTV (R50%). The percentage volume of total lungs receiving dose >20Gy (LungV20Gy) were 4.032.26%, 3.862.22% and 3.852.21% for XVMC, AXB and AAA algorithms. Examination of dose volume histograms (DVH) revealed small differences in targets and OARs for most patients. However, the AAA algorithm was found to predict considerable higher PTV coverage compared with AXB and XVMC algorithms in two cases. The dose difference was found to be primarily located at the periphery region of the target. Conclusion: For clinical SBRT lung treatment planning, the dosimetric differences between three commercially available algorithms are generally small except at target periphery. XVMC and AXB

  20. Measuring the top anti-t Production Cross-Section in the Electron + Jets Channel in Proton - Anti-proton Collisions at s**(1/2) = 1.96-TeV with the D0 Detector at the Tevatron: A Monte Carlo Study

    SciTech Connect (OSTI)

    Park, Su-Jung; /Bonn U.

    2004-02-01

    The measurement of the t{bar t} production cross section at {radical}s = 1.96 TeV using the final state with an electron and jets is studied with Monte Carlo event samples. All methods used in the real data analysis to measure efficiencies and to estimate the background contributions are examined. The studies focus on measuring the electron reconstruction efficiencies as well as on improving the electron identification and background suppression. With a generated input cross section of 7 pb the following result is obtained: {sigma}{sub t{bar t}} = (7 {+-} 1.63(stat){sub -1.14}{sup +0.94} (syst)) pb.

  1. Mesoscale Simulations of Coarsening in GB Networks

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Mukul Kumar is the Principal Investigator for Mesoscale Simulations of Coarsening in GB Networks LLNL BES Programs Highlight Mesoscale Simulations of Coarsening in GB Networks The Phase Field Model evolves a grain boundary network with realistic network correlations, as seeded by a group-theory-based Monte Carlo model M. Tang, B. W. Reed, and M. Kumar, J. Appl. Phys. 112, 043505 (2012) V. Bulatov, B. W. Reed, and M. Kumar; "Grain boundary energy function for FCC metals," Physical

  2. Simulating variable source problems via post processing of individual particle tallies

    SciTech Connect (OSTI)

    Bleuel, D.L.; Donahue, R.J.; Ludewigt, B.A.; Vujic, J.

    2000-10-20

    Monte Carlo is an extremely powerful method of simulating complex, three dimensional environments without excessive problem simplification. However, it is often time consuming to simulate models in which the source can be highly varied. Similarly difficult are optimization studies involving sources in which many input parameters are variable, such as particle energy, angle, and spatial distribution. Such studies are often approached using brute force methods or intelligent guesswork. One field in which these problems are often encountered is accelerator-driven Boron Neutron Capture Therapy (BNCT) for the treatment of cancers. Solving the reverse problem of determining the best neutron source for optimal BNCT treatment can be accomplished by separating the time-consuming particle-tracking process of a full Monte Carlo simulation from the calculation of the source weighting factors which is typically performed at the beginning of a Monte Carlo simulation. By post-processing these weighting factors on a recorded file of individual particle tally information, the effect of changing source variables can be realized in a matter of seconds, instead of requiring hours or days for additional complete simulations. By intelligent source biasing, any number of different source distributions can be calculated quickly from a single Monte Carlo simulation. The source description can be treated as variable and the effect of changing multiple interdependent source variables on the problem's solution can be determined. Though the focus of this study is on BNCT applications, this procedure may be applicable to any problem that involves a variable source.

  3. Loading relativistic Maxwell distributions in particle simulations

    SciTech Connect (OSTI)

    Zenitani, Seiji

    2015-04-15

    Numerical algorithms to load relativistic Maxwell distributions in particle-in-cell (PIC) and Monte-Carlo simulations are presented. For stationary relativistic Maxwellian, the inverse transform method and the Sobol algorithm are reviewed. To boost particles to obtain relativistic shifted-Maxwellian, two rejection methods are proposed in a physically transparent manner. Their acceptance efficiencies are ?50% for generic cases and 100% for symmetric distributions. They can be combined with arbitrary base algorithms.

  4. Stochastic models: theory and simulation.

    SciTech Connect (OSTI)

    Field, Richard V., Jr.

    2008-03-01

    Many problems in applied science and engineering involve physical phenomena that behave randomly in time and/or space. Examples are diverse and include turbulent flow over an aircraft wing, Earth climatology, material microstructure, and the financial markets. Mathematical models for these random phenomena are referred to as stochastic processes and/or random fields, and Monte Carlo simulation is the only general-purpose tool for solving problems of this type. The use of Monte Carlo simulation requires methods and algorithms to generate samples of the appropriate stochastic model; these samples then become inputs and/or boundary conditions to established deterministic simulation codes. While numerous algorithms and tools currently exist to generate samples of simple random variables and vectors, no cohesive simulation tool yet exists for generating samples of stochastic processes and/or random fields. There are two objectives of this report. First, we provide some theoretical background on stochastic processes and random fields that can be used to model phenomena that are random in space and/or time. Second, we provide simple algorithms that can be used to generate independent samples of general stochastic models. The theory and simulation of random variables and vectors is also reviewed for completeness.

  5. Quantum simulations of strongly coupled quark-gluon plasma

    SciTech Connect (OSTI)

    Filinov, V. S.; Ivanov, Yu. B.; Bonitz, M.; Levashov, P. R.; Fortov, V. E.

    2012-06-15

    A strongly coupled quark-gluon plasma (QGP) of heavy constituent quasi-particles is studied by a path-integral Monte-Carlo method. This approach is a quantum generalization of the classical molecular dynamics by Gelman, Shuryak, and Zahed. It is shown that this method is able to reproduce the QCD lattice equation of state. The results indicate that the QGP reveals liquid-like rather than gaslike properties. Quantum effects turned out to be of prime importance in these simulations.

  6. Monte Carlo Study of the Measurement of the top - anti-top Production Cross-Section in the Muon + Jets Channel with the D0-Detector at s**(1/2) = 1.96-TeV

    SciTech Connect (OSTI)

    Meyer, Jorg Manfred; /Bonn U.

    2004-03-01

    A measurement of the t{bar t} production cross section at {radical}s = 1.96 TeV with the D0 detector using simulated events is performed. The final state containing a muon and jets is examined including all methods of measuring signal efficiencies and the estimation of the background contributions. Especially, the identification efficiency and properties of muons are studied.

  7. An enhanced HOWFARLESS option for DOSXYZnrc simulations of slab geometries

    SciTech Connect (OSTI)

    Babcock, Kerry; Cranmer-Sargison, Gavin; Sidhu, Narinder

    2008-09-15

    The Monte Carlo code DOSXYZnrc is a valuable instrument for calculating absorbed dose within a three-dimensional Cartesian geometry. DOSXYZnrc includes several variance reduction techniques used to increase the efficiency of the Monte Carlo calculation. One such technique is HOWFARLESS which is used to increase the efficiency of beam commissioning calculations in homogeneous phantoms. The authors present an enhanced version of HOWFARLESS which extends the application to include phantoms inhomogeneous in one dimension. When the enhanced HOWFARLESS was used, efficiency increases as high as 14 times were observed without any loss in dose accuracy. The efficiency gains of an enhanced HOWFARLESS simulation was found to be dependent on both slab geometry and slab density. As the number of two-dimensional voxel layers per slab increases, so does the efficiency gain. Also, as the mass density of a slab is decreased, the efficiency gains increase.

  8. Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

    SciTech Connect (OSTI)

    Hu, Matej; Urbic, Tomaz; Muna, Gianmarco

    2014-10-28

    Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations. The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed.

  9. Radiation Transport Calculations and Simulations

    SciTech Connect (OSTI)

    Fasso, Alberto; Ferrari, A.; /CERN

    2011-06-30

    This article is an introduction to the Monte Carlo method as used in particle transport. After a description at an elementary level of the mathematical basis of the method, the Boltzmann equation and its physical meaning are presented, followed by Monte Carlo integration and random sampling, and by a general description of the main aspects and components of a typical Monte Carlo particle transport code. In particular, the most common biasing techniques are described, as well as the concepts of estimator and detector. After a discussion of the different types of errors, the issue of Quality Assurance is briefly considered.

  10. Consortium for Advanced Simulation of Light Water Reactors (CASL...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    and Monte Carlo transport applications. Exnihilo is based on a package architecture model such that each package provides well-defined capabilities. Exnihilo currently...

  11. In the OSTI Collections: Monte Carlo Methods | OSTI, US Dept...

    Office of Scientific and Technical Information (OSTI)

    ... One possible result is that two gluonsWikipedia, one from each of the protons, will interact to ultimately produce a quarkWikipedia and a antiquark (or quark). Most such ...

  12. Monte Carlo Solution for Uncertainty Propagation in Particle...

    Office of Scientific and Technical Information (OSTI)

    the International Conference on Math. and Comp. Methods Applied to Nucl. Sci. and Engg. (M&C 2013) held May 5-9, 2013 in Sun Valley, ID. Research Org: Sandia National Laboratories

  13. Monte Carlo Hauser-Feshbach Calculations of Prompt Fission Neutrons...

    Office of Scientific and Technical Information (OSTI)

    DOELANL Country of Publication: United States Language: English Subject: Atomic and Nuclear Physics; Nuclear Fuel Cycle & Fuel Materials(11); Nuclear Physics & Radiation...

  14. DOE Science Showcase - Monte Carlo Methods | OSTI, US Dept of...

    Office of Scientific and Technical Information (OSTI)

    James E., DOE Information Bridge Energy Citations Database ScienceCinema Science.gov WorldWideScience.org Visit the Science Showcase homepage. Last updated on Friday 29 April 2016

  15. Tests of Monte Carlo Independent Column Approximation in the...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    In this work, McICA and a stochastic cloud generator have been implemented to the Max Planck Institute for Meteorology's ECHAM5 atmospheric GCM. The impact of McICA noise on ...

  16. A Monte Carlo based spent fuel analysis safeguards strategy assessment

    SciTech Connect (OSTI)

    Fensin, Michael L; Tobin, Stephen J; Swinhoe, Martyn T; Menlove, Howard O; Sandoval, Nathan P

    2009-01-01

    Safeguarding nuclear material involves the detection of diversions of significant quantities of nuclear materials, and the deterrence of such diversions by the risk of early detection. There are a variety of motivations for quantifying plutonium in spent fuel assemblies by means of nondestructive assay (NDA) including the following: strengthening the capabilities of the International Atomic Energy Agencies ability to safeguards nuclear facilities, shipper/receiver difference, input accountability at reprocessing facilities and burnup credit at repositories. Many NDA techniques exist for measuring signatures from spent fuel; however, no single NDA technique can, in isolation, quantify elemental plutonium and other actinides of interest in spent fuel. A study has been undertaken to determine the best integrated combination of cost effective techniques for quantifying plutonium mass in spent fuel for nuclear safeguards. A standardized assessment process was developed to compare the effective merits and faults of 12 different detection techniques in order to integrate a few techniques and to down-select among the techniques in preparation for experiments. The process involves generating a basis burnup/enrichment/cooling time dependent spent fuel assembly library, creating diversion scenarios, developing detector models and quantifying the capability of each NDA technique. Because hundreds of input and output files must be managed in the couplings of data transitions for the different facets of the assessment process, a graphical user interface (GUI) was development that automates the process. This GUI allows users to visually create diversion scenarios with varied replacement materials, and generate a MCNPX fixed source detector assessment input file. The end result of the assembly library assessment is to select a set of common source terms and diversion scenarios for quantifying the capability of each of the 12 NDA techniques. We present here the generalized assessment process, the techniques employed to automate the coupled facets of the assessment process, and the standard burnup/enrichment/cooling time dependent spent fuel assembly library. We also clearly define the diversion scenarios that will be analyzed during the standardized assessments. Though this study is currently limited to generic PWR assemblies, it is expected that the results of the assessment will yield an adequate spent fuel analysis strategy knowledge that will help the down-select process for other reactor types.

  17. Fast Monte Carlo for radiation therapy: the PEREGRINE Project...

    Office of Scientific and Technical Information (OSTI)

    The purpose of the PEREGRINE program is to bring high-speed, ... Language: English Subject: 55 BIOLOGY AND MEDICINE, BASIC STUDIES; RADIOTHERAPY; PLANNING; COMPUTER CALCULATIONS; ...

  18. Diagnostic Mass-Consistent Wind Field Monte Carlo Dispersion Model

    Energy Science and Technology Software Center (OSTI)

    1991-01-01

    MATHEW generates a diagnostic mass-consistent, three-dimensional wind field based on point measurements of wind speed and direction. It accounts for changes in topography within its calculational domain. The modeled wind field is used by the Langrangian ADPIC dispersion model. This code is designed to predict the atmospheric boundary layer transport and diffusion of neutrally bouyant, non-reactive species as well as first-order chemical reactions and radioactive decay (including daughter products).

  19. Uncertainty Quantification with Monte Carlo Hauser-Feshbach Calculatio...

    Office of Scientific and Technical Information (OSTI)

    LANL Country of Publication: United States Language: English Subject: Atomic and Nuclear Physics; Nuclear Fuel Cycle & Fuel Materials(11); Nuclear Physics & Radiation Physics(73)...

  20. Direct Angular Representation Monte Carlo Code for Criticality Safety Analysis

    Energy Science and Technology Software Center (OSTI)

    1988-01-01

    Version 00 MKENO-DAR calculates the effective neutron multiplication factor and neutron flux distribution in a three dimensional media, solving multigroup neutron transport equation with a precise angular distribution function for neutron scattering. MKENO-DAR was developed from CCC-492/MULTI-KENO which was developed from KENO-IV. MULTI-KENO divides the system into many subsystem SUPER BOXES where the size of BOX TYPEs in each SUPER BOX can be selected independently. MKENO-DAR improves the representation of scattering angle over that inmore » MULTI-KENO.« less