Machine learning of parameters for accurate semiempirical quantum chemical calculations
Dral, Pavlo O.; von Lilienfeld, O. Anatole; Thiel, Walter
2015-04-14
We investigate possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods through the use of machine learning (ML) models for the parameters. For a given class of compounds, ML techniques require sufficiently large training sets to develop ML models that can be used for adapting SQC parameters to reflect changes in molecular composition and geometry. The ML-SQC approach allows the automatic tuning of SQC parameters for individual molecules, thereby improving the accuracy without deteriorating transferability to molecules with molecular descriptors very different from those in the training set. The performance of this approach is demonstrated for the semiempiricalmore » OM2 method using a set of 6095 constitutional isomers C7H10O2, for which accurate ab initio atomization enthalpies are available. The ML-OM2 results show improved average accuracy and a much reduced error range compared with those of standard OM2 results, with mean absolute errors in atomization enthalpies dropping from 6.3 to 1.7 kcal/mol. They are also found to be superior to the results from specific OM2 reparameterizations (rOM2) for the same set of isomers. The ML-SQC approach thus holds promise for fast and reasonably accurate high-throughput screening of materials and molecules.« less
U.S. Department of Energy (DOE) all webpages (Extended Search)
Calculation of resistive magnetohydrodynamics and two-fluid tearing modes by example of reversed-field-pinch-like plasma V. A. Svidzinski and H. Li Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA ͑Received 26 November 2007; accepted 7 April 2008; published online 15 May 2008͒ An algorithm suitable for numerical solution of linear eigenmode problems in resistive magnetohydrodynamics ͑MHD͒ and two-fluid MHD models without prior approximations is presented. For these plasma
Accelerating quantum instanton calculations of the kinetic isotope effects
Karandashev, Konstantin; Vaníček, Jiří
2015-11-21
Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effects, but its use has been limited due to the rather high computational cost. Here, we demonstrate that the efficiency of quantum instanton calculations of the kinetic isotope effects can be increased by orders of magnitude by combining two approaches: The convergence to the quantum limit is accelerated by employing high-order path integral factorizations of the Boltzmann operator, while the statistical convergence is improved by implementing virial estimators for relevant quantities. After deriving several new virial estimators for the high-order factorization and evaluating the resulting increase in efficiency, using ⋅H{sub α} + H{sub β}H{sub γ} → H{sub α}H{sub β} + ⋅ H{sub γ} reaction as an example, we apply the proposed method to obtain several kinetic isotope effects on CH{sub 4} + ⋅ H ⇌ ⋅ CH{sub 3} + H{sub 2} forward and backward reactions.
A Self-Consistent Approach for Calculating the Effective Hydraulic...
Office of Scientific and Technical Information (OSTI)
conductivity of a 3D medium with a binary distribution of local hydraulic conductivities. ... The method was applied to estimating the effective hydraulic conductivity of a 2D and 3D ...
EFFECT e-learning courses | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
tools User Interface: Spreadsheet Website: www.esmap.orgesmapEFFECT Cost: Free Language: English References: EFFECT e-learning courses1 The EFFECT Model is an Excel-based,...
An Effective Method to Accurately Calculate the Phase Space Factors for β - β - Decay
Neacsu, Andrei; Horoi, Mihai
2016-01-01
Accurate calculations of the electron phase space factors are necessary for reliable predictions of double-beta decay rates and for the analysis of the associated electron angular and energy distributions. We present an effective method to calculate these phase space factors that takes into account the distorted Coulomb field of the daughter nucleus, yet it allows one to easily calculate the phase space factors with good accuracy relative to the most exact methods available in the recent literature.
Estimation of Nuclear Reaction Effects in Proton-Tissue-Dose Calculations.
Energy Science and Technology Software Center (OSTI)
1983-01-14
Version 00 REPC reviews calculational methods for the estimation of dose from external proton exposure of arbitrary convex bodies and presents the necessary information for the estimation of dose in soft tissue. The effects of nuclear reactions, especially in relation to the dose equivalent, are retained. REPC subroutines can be used to convert existing computer programs which neglect nuclear reaction effects to include them.
From MOOC to MIIC: Can Effective Learning Be Big? | Princeton...
U.S. Department of Energy (DOE) all webpages (Extended Search)
9:30am to 11:00am Science On Saturday MBG Auditorium From MOOC to MIIC: Can Effective Learning Be Big? Mung Chiang, Arthur LeGrand Doty Professor of Electrical Engineering...
Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations
Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; Tretiak, S.
2015-01-22
In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.
Sex-specific tissue weighting factors for effective dose equivalent calculations
Xu, X.G. [Rensselaer Polytechnic Inst., Troy, NY (United States); Reece, W.D. [Texas A& M Univ., College Station, TX (United States)
1996-01-01
The effective dose equivalent was defined in the International Commission on Radiological Protection Publication 26 in 1977 and later adopted by the U.S. Nuclear REgulatory Commission. To calculate organ doses and effective dose equivalent for external exposures using Monte Carlo simulations, sex-specific anthropomorphic phantoms and sex-specific weighting factors are always employed. This paper presents detailed mathematical derivation of a set of sex-specific tissue weighting factors and the conditions which the weighting factors must satisfy. Results of effective dose equivalent calculations using female and male phantoms exposed to monoenergetic photon beams of 0.08, 0.3, and 1.0 MeV are provided and compared with results published by other authors using different sex-specific weighting factors and phantoms. The results indicate that females always receive higher effective dose equivalent than males for the photon energies and geometries considered and that some published data may be wrong due to mistakes in deriving the sex-specific weighting factors. 17 refs., 2 figs., 2 tabs.
K-effective of the world: and other concerns for Monte Carlo Eigenvalue calculations
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.
Yamaguchi, Kizashi; Nishihara, Satomichi; Saito, Toru; Yamanaka, Shusuke; Kitagawa, Yasutaka; Kawakami, Takashi; Yamada, Satoru; Isobe, Hiroshi; Okumura, Mitsutaka
2015-01-22
First principle calculations of effective exchange integrals (J) in the Heisenberg model for diradical species were performed by both symmetry-adapted (SA) multi-reference (MR) and broken-symmetry (BS) single reference (SR) methods. Mukherjee-type (Mk) state specific (SS) MR coupled-cluster (CC) calculations by the use of natural orbital (NO) references of ROHF, UHF, UDFT and CASSCF solutions were carried out to elucidate J values for di- and poly-radical species. Spin-unrestricted Hartree Fock (UHF) based coupled-cluster (CC) computations were also performed to these species. Comparison between UHF-NO(UNO)-MkMRCC and BS UHF-CC computational results indicated that spin-contamination of UHF-CC solutions still remains at the SD level. In order to eliminate the spin contamination, approximate spin-projection (AP) scheme was applied for UCC, and the AP procedure indeed corrected the error to yield good agreement with MkMRCC in energy. The CC double with spin-unrestricted Brueckner's orbital (UBD) was furthermore employed for these species, showing that spin-contamination involved in UHF solutions is largely suppressed, and therefore AP scheme for UBCCD removed easily the rest of spin-contamination. We also performed spin-unrestricted pure- and hybrid-density functional theory (UDFT) calculations of diradical and polyradical species. Three different computational schemes for total spin angular momentums were examined for the AP correction of the hybrid (H) UDFT. HUDFT calculations followed by AP, HUDFT(AP), yielded the S-T gaps that were qualitatively in good agreement with those of MkMRCCSD, UHF-CC(AP) and UB-CC(AP). Thus a systematic comparison among MkMRCCSD, UCC(AP) UBD(AP) and UDFT(AP) was performed concerning with the first principle calculations of J values in di- and poly-radical species. It was found that BS (AP) methods reproduce MkMRCCSD results, indicating their applicability to large exchange coupled systems.
3D calculation of Tucson-Melbourne 3NF effect in triton binding energy
Hadizadeh, M. R.; Tomio, L.; Bayegan, S.
2010-08-04
As an application of the new realistic three-dimensional (3D) formalism reported recently for three-nucleon (3N) bound states, an attempt is made to study the effect of three-nucleon forces (3NFs) in triton binding energy in a non partial wave (PW) approach. The spin-isospin dependent 3N Faddeev integral equations with the inclusion of 3NFs, which are formulated as function of vector Jacobi momenta, specifically the magnitudes of the momenta and the angle between them, are solved with Bonn-B and Tucson-Melbourne NN and 3N forces in operator forms which can be incorporated in our 3D formalism. The comparison with numerical results in both, novel 3D and standard PW schemes, shows that non PW calculations avoid the very involved angular momentum algebra occurring for the permutations and transformations and it is more efficient and less cumbersome for considering the 3NF.
Drover, Damion, Ryan
2011-12-01
One of the largest exports in the Southeast U.S. is forest products. Interest in biofuels using forest biomass has increased recently, leading to more research into better forest management BMPs. The USDA Forest Service, along with the Oak Ridge National Laboratory, University of Georgia and Oregon State University are researching the impacts of intensive forest management for biofuels on water quality and quantity at the Savannah River Site in South Carolina. Surface runoff of saturated areas, transporting excess nutrients and contaminants, is a potential water quality issue under investigation. Detailed maps of variable source areas and soil characteristics would therefore be helpful prior to treatment. The availability of remotely sensed and computed digital elevation models (DEMs) and spatial analysis tools make it easy to calculate terrain attributes. These terrain attributes can be used in models to predict saturated areas or other attributes in the landscape. With laser altimetry, an area can be flown to produce very high resolution data, and the resulting data can be resampled into any resolution of DEM desired. Additionally, there exist many maps that are in various resolutions of DEM, such as those acquired from the U.S. Geological Survey. Problems arise when using maps derived from different resolution DEMs. For example, saturated areas can be under or overestimated depending on the resolution used. The purpose of this study was to examine the effects of DEM resolution on the calculation of topographic wetness indices used to predict variable source areas of saturation, and to find the best resolutions to produce prediction maps of soil attributes like nitrogen, carbon, bulk density and soil texture for low-relief, humid-temperate forested hillslopes. Topographic wetness indices were calculated based on the derived terrain attributes, slope and specific catchment area, from five different DEM resolutions. The DEMs were resampled from LiDAR, which is a
Effective and efficient optics inspection approach using machine learning algorithms
Abdulla, G; Kegelmeyer, L; Liao, Z; Carr, W
2010-11-02
The Final Optics Damage Inspection (FODI) system automatically acquires and utilizes the Optics Inspection (OI) system to analyze images of the final optics at the National Ignition Facility (NIF). During each inspection cycle up to 1000 images acquired by FODI are examined by OI to identify and track damage sites on the optics. The process of tracking growing damage sites on the surface of an optic can be made more effective by identifying and removing signals associated with debris or reflections. The manual process to filter these false sites is daunting and time consuming. In this paper we discuss the use of machine learning tools and data mining techniques to help with this task. We describe the process to prepare a data set that can be used for training and identifying hardware reflections in the image data. In order to collect training data, the images are first automatically acquired and analyzed with existing software and then relevant features such as spatial, physical and luminosity measures are extracted for each site. A subset of these sites is 'truthed' or manually assigned a class to create training data. A supervised classification algorithm is used to test if the features can predict the class membership of new sites. A suite of self-configuring machine learning tools called 'Avatar Tools' is applied to classify all sites. To verify, we used 10-fold cross correlation and found the accuracy was above 99%. This substantially reduces the number of false alarms that would otherwise be sent for more extensive investigation.
Lakel, S.; Okbi, F.; Ibrir, M.; Almi, K.
2015-03-30
We have performed first-principles calculations to investigate the behavior under hydrostatic pressure of the structural, elastic and lattice dynamics properties of aluminum phosphide crystal (AlP), in both zinc-blende (B3) and nickel arsenide (B8) phases. Our calculated structural and electronic properties are in good agreement with previous theoretical and experimental results. The elastic constants, bulk modulus (B), shear modulus (G), and Young's modulus (E), Born effective charge and static dielectric constant ε{sub 0}, were calculated with the generalized gradient approximations and the density functional perturbation theory (DFPT). Our results in the pressure behavior of the elastic and dielectric properties of both phases are compared and contrasted with the common III–V materials. The Born effective charge ZB decreases linearly with pressure increasing, while the static dielectric constant decreases quadratically with the increase of pressure.
Effective field calculations of the energy spectrum of the PT-symmetric (-x{sup 4}) potential
Shalaby, Abouzeid M.
2009-03-15
In this work, we show that the traditional effective field approach can be applied to the PT-symmetric wrong sign (-x{sup 4}) quartic potential. The importance of this work lies in the possibility of its extension to the more important PT-symmetric quantum field theory while the other approaches which use complex contours are not willing to be applicable. We calculated the effective potential of the massless -x{sup 4} theory as well as the full spectrum of the theory. Although the calculations are carried out up to first order in the coupling, the predicted spectrum is very close to the exact one taken from other works. The most important result of this work is that the effective potential obtained, which is equivalent to the Gaussian effective potential, is bounded from below while the classical potential is bounded from above. This explains the stability of the vacuum of the theory. The obtained quasiparticle Hamiltonian is non-Hermitian but PT symmetric and we showed that the calculation of the metric operator can go perturbatively. In fact, the calculation of the metric operator can be done even for higher dimensions (quantum field theory) which, up until now, cannot be calculated in the other approaches either perturbatively or in a closed form due to the possible appearance of field radicals. Moreover, we argued that the effective theory is perturbative for the whole range of the coupling constant and the perturbation series is expected to converge rapidly (the effective coupling g{sub eff}=(1/6))
Starkov, A. S.; Starkov, I. A.
2014-11-15
It is proposed to use a generalized matrix averaging (GMA) method for calculating the parameters of an effective medium with physical properties equivalent to those of a set of thin multiferroic layers. This approach obviates the need to solve a complex system of magnetoelectroelasticity equations. The required effective characteristics of a system of multiferroic layers are obtained using only operations with matrices, which significantly simplifies calculations and allows multilayer systems to be described. The proposed approach is applicable to thin-layer systems, in which the total thickness is much less than the system length, radius of curvature, and wavelengths of waves that can propagate in the system (long-wave approximation). Using the GMA method, it is also possible to obtain the effective characteristics of a periodic structure with each period comprising a number of thin multiferroic layers.
Lattice Effective Field Theory Calculations for A=3, 4, 6, 12 Nuclei
Epelbaum, Evgeny; Krebs, Hermann; Lee, Dean; Meissner, Ulf-G.
2010-04-09
We present lattice results for the ground state energies of tritium, helium-3, helium-4, lithium-6, and carbon-12 nuclei. Our analysis includes isospin breaking, Coulomb effects, and interactions up to next-to-next-to-leading order in chiral effective field theory.
Learning | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Services » Learning and Workforce Development » Learning Learning Learning and Development Planning The Office of Learning and Workforce Development develops and manages crosscutting, competency-based, programs for professional, supervisory, and managerial development. The division implements learning strategies to encourage continuous learning and assesses program effectiveness to ensure continuous program/process improvement. It promotes the effective integration of learning strategies
Gorman, Jhana; Hales, Jason Dean; Corona, Edmundo
2010-05-01
This report considers the calculation of the quasi-static nonlinear response of rectangular flat plates and tubes of rectangular cross-section subjected to compressive loads using quadrilateralshell finite element models. The principal objective is to assess the effect that the shell drilling stiffness parameter has on the calculated results. The calculated collapse load of elastic-plastic tubes of rectangular cross-section is of particular interest here. The drilling stiffness factor specifies the amount of artificial stiffness that is given to the shell element drilling Degree of freedom (rotation normal to the plane of the element). The element formulation has no stiffness for this degree of freedom, and this can lead to numerical difficulties. The results indicate that in the problems considered it is necessary to add a small amount of drilling tiffness to obtain converged results when using both implicit quasi-statics or explicit dynamics methods. The report concludes with a parametric study of the imperfection sensitivity of the calculated responses of the elastic-plastic tubes with rectangular cross-section.
Venkatapathi, S. Dong, B.; Hin, C.
2014-07-07
We determined the temperature effects on the electronic properties of lead telluride (PbTe) such as the energy bandgap and the effective masses of charge carriers by incorporating the structural changes of the material with temperature using ab-initio density functional theory (DFT) calculations. Though the first-principles DFT calculations are done at absolute zero temperatures, by incorporating the lattice thermal expansion and the distortion of Pb{sup 2+} ions from the equilibrium positions, we could determine the stable structural configuration of the PbTe system at different temperatures.
U.S. Department of Energy (DOE) all webpages (Extended Search)
Calculator SRU Calculator About SRUs You can use this form to estimate your mass storage charges (in SRUs). SRUs are calculated on a daily basis. Enter your estimated daily average number of files and data storage and your yearly estimate of data transferred to and from the HPSS system. Click on Calculate and your SRU charge will appear in the light blue boxes. Enter average daily values for the allocation year Number of files*: Amount of data stored*: GB Enter total HPSS I/O for the allocation
Quantum Mechanical Calculations of Charge Effects on gating the KcsA channel
Kariev, Alisher M.; Znamenskiy, Vasiliy S.; Green, Michael E.
2007-02-06
The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. A series of ab initio (density functional) calculations were carried out on side chains of a set of amino acids, plus water, from the (intracellular) gating region of the KcsA K+ channel. Their atomic coordinates, except hydrogen, are known from X-ray structures [D.A. Doyle, J.M. Cabral, R.A. Pfuetzner, A. Kuo, J.M. Gulbis, S.L. Cohen, B.T. Chait, R. MacKinnon, The structure of the potassium channel: molecular basis of K+ conduction and selectivity, Science 280 (1998) 6977; R. MacKinnon, S.L. Cohen, A. Kuo, A. Lee, B.T. Chait, Structural conservation in prokaryotic and eukaryotic potassium channels, Science 280 (1998) 106109; Y. Jiang, A. Lee, J. Chen, M. Cadene, B.T. Chait, R. MacKinnon, The open pore conformation of potassium channels. Nature 417 (2001) 523526], as are the coordinates of some water oxygen atoms. The 1k4c structure is used for the starting coordinates. Quantum mechanical optimization, in spite of the starting configuration, places the atoms in positions much closer to the 1j95, more tightly closed, configuration. This state shows four water molecules forming a basket under the Q119 side chains, blocking the channel. When a hydrated K+ approaches this basket, the optimized system shows a strong set of hydrogen bonds with the K+ at defined positions, preventing further approach of the K+ to the basket. This optimized structure with hydrated K+ added shows an ice-like 12 molecule nanocrystal of water. If the water molecules exchange, unless they do it as a group, the channel will remain blocked. The basket itself appears to be very stable, although it is possible that the K+ with its hydrating water molecules may be more mobile, capable of withdrawing from
Ballistic electron transport calculation of strained germanium-tin fin field-effect transistors
Lan, H.-S.; Liu, C. W.
2014-05-12
The dependence of ballistic electron current on Sn content, sidewall orientations, fin width, and uniaxial stress is theoretically studied for the GeSn fin field-effect transistors. Alloying Sn increases the direct ? valley occupancy and enhances the injection velocity at virtual source node. (112{sup }) sidewall gives the highest current enhancement due to the rapidly increasing ? valley occupancy. The non-parabolicity of the ? valley affects the occupancy significantly. However, uniaxial tensile stress and the shrinkage of fin width reduce the ? valley occupancy, and the currents are enhanced by increasing occupancy of specific indirect L valleys with high injection velocity.
Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru
2015-12-31
We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.
Wigeland, R.A.
1986-01-01
The present emphasis on inherent safety and inherently safe designs for liquid-metal reactors has resulted in a need to represent the various reactivity feedback mechanisms as accurately as possible. In particular, the reactivity feedback from radial core expansion has been found to provide the dominant negative feedback contribution in postulated anticipated transient without scram (ATWS) events. Review of the existing modeling in the SASSYS/SAS4A computer code system revealed that while the modeling may be adequate for the early phases of various unprotected transients, the accuracy would be less than desirable for the extended transients which typically occur for inherently safe designs. The existing model for calculating the reactivity feedback from radial core expansion uses a feedback from radial core expansion uses a feedback coefficient in conjunction with changes in the temperatures of the grid support plate and the above-core load pad. The accuracy of this approach is determined partly by the conditions used in deriving the feedback coefficient, and their relevance to the transient being investigated. Accuracy is also affected by the need to include effects other than those that could be directly related to changes in the grid plate and above-core load pad temperatures, such as subassembly bowing and the potential for clearances to occur between subassemblies in the above-core load pad region. As a result, a detailed model was developed in an attempt to account for these and other effects in a more mechanistic form.
Energy Science and Technology Software Center (OSTI)
2000-05-22
This software calculates a Wet Bulb Globe Temperature (WBGT) using standard measurements from a meteorological station. WBGT is used by Industrial Hygenists (IH) to determine heat stress potential to outdoor workers. Through the mid 1990''s, SRS technicians were dispatched several times daily to measure WBGT with a custom hand held instrument and results were dessiminated via telephone. Due to workforce reductions, the WSRC IH Department asked for the development of an automated method to simulatemore » the WBGT measurement using existing real time data from the Atmospheric Technologies Group''s meteorological monitoring network.« less
Energy Science and Technology Software Center (OSTI)
1997-06-10
VENTSAR XL is an EXCEL Spreadsheet that can be used to calculate downwind doses as a result of a hypothetical atmospheric release. Both building effects and plume rise may be considered. VENTSAR XL will run using any version of Microsoft EXCEL version 4.0 or later. Macros (the programming language of EXCEL) was used to automate the calculations. The user enters a minimal amount of input and the code calculates the resulting concentrations and doses atmore » various downwind distances as specified by the user.« less
Holtz, M.H.; Major, R.P. )
1994-03-01
The complex interplay between depositional facies and diagenesis in carbonate rocks presents numerous problems for calculating petrophysical properties from wireline logs. If carbonate reservoirs are divided into flow units of similar depositional and diagenetic textures, empirical equations that apply specifically to that geologically identified flow unit can be developed to accurately measure porosity and water saturation. In Guadalupian and Leonardian reservoirs, carbonate mudstones deposited in subtidal marine settings are predominantly dolomite, although they contain some shale. The shale in these rocks can be detected with gamma-ray logs and empirical equations for calculation of porosity from log must include a gamma-ray component to compensate for the presence of shale. Because porosity in these rocks is dominantly intercrystalline, capillary pressure characteristics are predictable and saturations can be calculated with the Archie equation. Subtidal carbonate packstones and grainstones are composed of dolomite, anhydrite, and gypsum. The matrix acoustic transit times of these three minerals are similar, and acoustic logs are the best tool for measuring porosity. Neutron logs are the least accurate porosity tools if gypsum is present. Photo-electric density logs can distinguish gypsum from anhydrite. Because porosity in these rocks is dominantly interparticle and/or moldic, dual porosity cementation exponent corrections are needed to calculate saturations with the Archie equation, and capillary pressure saturation relationships are variable. Carbonates deposited in tidal-flat environments are generally composed of dolomite, sulfate minerals, and quartz silt, requiring a full suite of open-hole logs to make reliable porosity measurements. Diagenesis influences reservoir mineralogy and pore types. A common style of burial diagenesis in Guadalupian and Leonardian reservoirs is hydration of anhydrite to gypsum and leaching of sulfate cement and dolomite matrix.
Deo, Chaitanya; Adnersson, Davis; Battaile, Corbett; uberuaga, Blas
2012-10-30
The team will examine how the incorporation of actinide species important for mixed oxide (MOX) and other advanced fuel designs impacts thermodynamic quantities of the host UO{sub 2} nuclear fuel and how Pu, Np, Cm and Am influence oxygen mobility. In many cases, the experimental data is either insufficient or missing. For example, in the case of pure NpO2, there is essentially no experimental data on the hyperstoichiometric form it is not even known if hyperstoichiometry NpO{sub 2{+-}x} is stable. The team will employ atomistic modeling tools to calculate these quantities
Three recent TDHF calculations
Weiss, M.S.
1981-05-01
Three applications of TDHF are discussed. First, vibrational spectra of a post grazing collision /sup 40/Ca nucleus is examined and found to contain many high energy components, qualitatively consistent with recent Orsay experiments. Second, the fusion cross section in energy and angular momentum are calculated for /sup 16/O + /sup 24/Mg to exhibit the parameters of the low l window for this system. A sensitivity of the fusion cross section to the effective two body potential is discussed. Last, a preliminary analysis of /sup 86/Kr + /sup 139/La at E/sub lab/ = 505 MeV calculated in the frozen approximation is displayed, compared to experiment and discussed.
Slayzak, S.J.; Ryan, J.P.
1998-04-01
As part of the US Department of Energy`s Advanced Desiccant Technology Program, the National Renewable Energy Laboratory (NREL) is characterizing the state-of-the-art in desiccant dehumidifiers, the key component of desiccant cooling systems. The experimental data will provide industry and end users with independent performance evaluation and help researchers assess the energy savings potential of the technology. Accurate determination of humidity ratio is critical to this work and an understanding of the capabilities of the available instrumentation is central to its proper application. This paper compares the minimum theoretical random error in humidity ratio calculation for three common measurement methods to give a sense of the relative maximum accuracy possible for each method assuming systematic errors can be made negligible. A series of experiments conducted also illustrate the capabilities of relative humidity sensors as compared to dewpoint sensors in measuring the grain depression of desiccant dehumidifiers. These tests support the results of the uncertainty analysis. At generally available instrument accuracies, uncertainty in calculated humidity ratio for dewpoint sensors is determined to be constant at approximately 2%. Wet-bulb sensors range between 2% and 6% above 10 g/kg (4%--15% below), and relative humidity sensors vary between 4% above 90% rh and 15% at 20% rh. Below 20% rh, uncertainty for rh sensors increases dramatically. Highest currently attainable accuracies bring dewpoint instruments down to 1% uncertainty, wet bulb to a range of 1%--3% above 10 g/kg (1.5%--8% below), and rh sensors between 1% and 5%.
Ohl, A; Boer, S De
2014-06-01
Purpose: To investigate the differences in relative electron density for different energy (kVp) settings and the effect that these differences have on dose calculations. Methods: A Nuclear Associates 76-430 Mini CT QC Phantom with materials of known relative electron densities was imaged by one multi-slice (16) and one single-slice computed tomography (CT) scanner. The Hounsfield unit (HU) was recorded for each material with energies ranging from 80 to 140 kVp and a representative relative electron density (RED) curve was created. A 5 cm thick inhomogeneity was created in the treatment planning system (TPS) image at a depth of 5 cm. The inhomogeneity was assigned HU for various materials for each kVp calibration curve. The dose was then calculated with the analytical anisotropic algorithm (AAA) at points within and below the inhomogeneity and compared using the 80 kVp beam as a baseline. Results: The differences in RED values as a function of kVp showed the largest variations of 580 and 547 HU for the Aluminum and Bone materials; the smallest differences of 0.6 and 3.0 HU were observed for the air and lung inhomogeneities. The corresponding dose calculations for the different RED values assigned to the 5 cm thick slab revealed the largest differences inside the aluminum and bone inhomogeneities of 2.2 to 6.4% and 4.3 to 7.0% respectively. The dose differences beyond these two inhomogeneities were between 0.4 to 1.6% for aluminum and 1.9 to 2.2 % for bone. For materials with lower HU the calculated dose differences were less than 1.0%. Conclusion: For high CT number materials the dose differences in the phantom calculation as high as 7.0% are significant. This result may indicate that implementing energy specific RED curves can increase dose calculation accuracy.
Plutonium 239 Equivalency Calculations
Wen, J
2011-05-31
This document provides the basis for converting actual weapons grade plutonium mass to a plutonium equivalency (PuE) mass of Plutonium 239. The conversion can be accomplished by performing calculations utilizing either: (1) Isotopic conversions factors (CF{sub isotope}), or (2) 30-year-old weapons grade conversion factor (CF{sub 30 yr}) Both of these methods are provided in this document. Material mass and isotopic data are needed to calculate PuE using the isotopic conversion factors, which will provide the actual PuE value at the time of calculation. PuE is the summation of the isotopic masses times their associated isotopic conversion factors for plutonium 239. Isotopic conversion factors are calculated by a normalized equation, relative to Plutonium 239, of specific activity (SA) and cumulated dose inhalation affects based on 50-yr committed effective dose equivalent (CEDE). The isotopic conversion factors for converting weapons grade plutonium to PuE are provided in Table-1. The unit for specific activity (SA) is curies per gram (Ci/g) and the isotopic SA values come from reference [1]. The cumulated dose inhalation effect values in units of rem/Ci are based on 50-yr committed effective dose equivalent (CEDE). A person irradiated by gamma radiation outside the body will receive a dose only during the period of irradiation. However, following an intake by inhalation, some radionuclides persist in the body and irradiate the various tissues for many years. There are three groups CEDE data representing lengths of time of 0.5 (D), 50 (W) and 500 (Y) days, which are in reference [2]. The CEDE values in the (W) group demonstrates the highest dose equivalent value; therefore they are used for the calculation.
Takagi, Shigeyuki M; Subedi, Alaska P; Cooper, Valentino R; Singh, David J
2010-01-01
We investigate the effect of $A$-site size differences in the double perovskites BiScO$_3$-$M$NbO$_3$ ($M$$=$Na, K and Rb) using first-principles calculations. We find that the polarization of these materials is 70$\\sim$90 $\\mu$C/cm$^2$ along the rhombohedral direction. The main contribution to the high polarization comes from large off-centerings of Bi ions, which are strongly enhanced by the suppression of octahedral tilts as the $M$ ion size increases. A high Born effective charge of Nb also contributes to the polarization and this contribution is also enhanced by increasing the $M$ ion size.
Tri And Rot Effects In Ternary Fission: What Can Be Learned?
Goennenwein, F.; Gagarski, A.; Petrov, G.; Guseva, I.; Zavarukhina, T.; Mutterer, M.; Kalben, J. von; Kopatch, Yu.; Tiourine, G.; Trzaska, W.; Sillanpaea, M.; Soldner, T.; Nesvizhevsky, V.
2010-04-30
Inducing fission by polarized neutrons allows studying subtle effects of the dynamics of the process. In the present experiments ternary fission of {sup 235}U and {sup 239}Pu was investigated with cold neutrons in the (n,f) reaction at the Institut Laue-Langevin, Grenoble. Asymmetries in the emission of ternary particles were discovered by making use of the neutron spin flipping. It was found that two effects are interfering. There is first an asymmetry in the total yields of ternary particles having been called the TRI-effect. Second, it was observed that the angular distributions of ternary particles are shifted back and forth when flipping the neutron spin. This shift was named ROT effect. Guided by trajectory calculations of the three-body decay, the signs and sizes of the ROT effect are interpreted in terms of the K-numbers of the transition states at the saddle point of fission.
DOE R&D Accomplishments [OSTI]
Wigner, E. P.; Wilkins, J. E. Jr.
1944-09-14
In this paper we set up an integral equation governing the energy distribution of neutrons that are being slowed down uniformly throughout the entire space by a uniformly distributed moderator whose atoms are in motion with a Maxwellian distribution of velocities. The effects of chemical binding and crystal reflection are ignored. When the moderator is hydrogen, the integral equation is reduced to a differential equation and solved by numerical methods. In this manner we obtain a refinement of the dv/v{sup 2} law. (auth)
Calculation of Electron Trajectories
Energy Science and Technology Software Center (OSTI)
1982-06-01
EGUN, the SLAC Electron Trajectory Program, computes trajectories of charged particles in electrostatic and magnetostatic focusing systems including the effects of space charge and self-magnetic fields. Starting options include Child''s Law conditions on cathodes of various shapes, user-specified initial conditions for each ray, and a combination of Child''s Law conditions and user specifications. Either rectangular or cylindrically symmetric geometry may be used. Magnetic fields may be specified using arbitrary configuration of coils, or the outputmore » of a magnet program, such as Poisson, or by an externally calculated array of the axial fields.« less
Original Impact Calculations, from the Tool Kit Framework: Small Town University Energy Program (STEP).
Wei, Lei; Fan, Weiliu; Li, Yanlu; Zhao, Xian; Yang, Lei
2013-05-01
The electronic and lattice dynamic properties of I₂–II–IV–VI₄ quaternary diamond-like semiconductors have a tight connection with their application in the area of solar cell absorption, thermoelectric conversion and so on. Structural configuration of these compounds is focused in present study, although previous researches always pay close attention to compositional modulation. In this paper, Ag₂CdGeS₄ polytypes (two types of Pna2₁, one type of Pmn2₁) have chosen as the representation to establish the relationship between cation ordering and physiochemical properties based on first-principle theory. The results show that cation arrangement practically affects their electronic and lattice dynamic properties such as bonding strength, band structure as well as their infrared spectrum. Due to different cation arrangement, two types (named model S and model P) of the same space group Pna2₁ demonstrate different properties. For both model P and Pmn2₁ of different space group, their related properties are alike because of similar cation arrangement. With the resulting cationic Born effective charges, the origin of the difference in electronic properties for three types of Ag₂CdGeS₄ can be reasonably explained from the viewpoint of vibrational polarization. - Graphical abstract: First-principle calculations were used to investigate the effect of cation ordering on the electronic and lattice dynamic properties of Ag₂CdGeS₄ polytypes. Highlights: • Structural configuration was focused other than compositional modulation. • Establish the relationship between cation ordering and physicochemical properties. • Explain the reason of different band gap with Born effective charges. • Calculated infrared spectrum can be used to distinguish different polytypes.
Effect of intranasal manganese administration on neurotransmission and spatial learning in rats
Blecharz-Klin, Kamilla; Piechal, Agnieszka; Joniec-Maciejak, Ilona; Pyrzanowska, Justyna; Widy-Tyszkiewicz, Ewa
2012-11-15
The effect of intranasal manganese chloride (MnCl{sub 2}·4H{sub 2}O) exposure on spatial learning, memory and motor activity was estimated in Morris water maze task in adult rats. Three-month-old male Wistar rats received for 2 weeks MnCl{sub 2}·4H{sub 2}O at two doses the following: 0.2 mg/kg b.w. (Mn0.2) or 0.8 mg/kg b.w. (Mn0.8) per day. Control (Con) and manganese-exposed groups were observed for behavioral performance and learning in water maze. ANOVA for repeated measurements did not show any significant differences in acquisition in the water maze between the groups. However, the results of the probe trial on day 5, exhibited spatial memory deficits following manganese treatment. After completion of the behavioral experiment, the regional brain concentrations of neurotransmitters and their metabolites were determined via HPLC in selected brain regions, i.e. prefrontal cortex, hippocampus and striatum. ANOVA demonstrated significant differences in the content of monoamines and metabolites between the treatment groups compared to the controls. Negative correlations between platform crossings on the previous platform position in Southeast (SE) quadrant during the probe trial and neurotransmitter turnover suggest that impairment of spatial memory and cognitive performance after manganese (Mn) treatment is associated with modulation of the serotonergic, noradrenergic and dopaminergic neurotransmission in the brain. These findings show that intranasally applied Mn can impair spatial memory with significant changes in the tissue level and metabolism of monoamines in several brain regions. -- Highlights: ► Intranasal exposure to manganese in rats impairs spatial memory in the water maze. ► Regional changes in levels of neurotransmitters in the brain have been identified. ► Cognitive disorder correlates with modulation of 5-HT, NA and DA neurotransmission.
U.S. Department of Energy (DOE) all webpages (Extended Search)
Calculators Outreach Home Room News Publications Traditional Knowledge Kiosks Barrow, Alaska Tropical Western Pacific Site Tours Contacts Students Study Hall About ARM Global Warming FAQ Just for Fun Meet our Friends Cool Sites Teachers Teachers' Toolbox Lesson Plans Index of Calculators Heat Index Calculations Relative Humidity Calculations Temperature Conversions Windchill Calculations Apache/2.0.52 (Red Hat) Server at education.arm.gov Port 80
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.
Wood, R. M.; Saha, D.; McCarthy, L. A.; Tokarski, III, J. T.; Sanders, G. D.; Kuhns, P. L.; McGill, S. A.; Reyes, A. P.; Reno, J. L.; Stanton, C. J.; Bowers, C. R.
2014-10-29
A combined experimental-theoretical study of optically pumped NMR (OPNMR) has been performed in a GaAs/Al_{0.1}Ga_{0.9}As quantum well film with thermally induced biaxial strain. The photon energy dependence of the Ga-71 OPNMR signal was recorded at magnetic fields of 4.9 and 9.4 T at a temperature of 4.8-5.4 K. The data were compared to the nuclear spin polarization calculated from differential absorption to spin-up and spin-down states of the conduction band using a modified Pidgeon Brown model. Reasonable agreement between theory and experiment is obtained, facilitating assignment of features in the OPNMR energy dependence to specific interband transitions. Despite the approximations made in the quantum-mechanical model and the inexact correspondence between the experimental and calculated observables, the results provide insight into how effects of strain and quantum confinement are manifested in OPNMR signals
Wood, R. M.; Saha, D.; McCarthy, L. A.; Tokarski, III, J. T.; Sanders, G. D.; Kuhns, P. L.; McGill, S. A.; Reyes, A. P.; Reno, J. L.; Stanton, C. J.; et al
2014-10-29
A combined experimental-theoretical study of optically pumped NMR (OPNMR) has been performed in a GaAs/Al0.1Ga0.9As quantum well film with thermally induced biaxial strain. The photon energy dependence of the Ga-71 OPNMR signal was recorded at magnetic fields of 4.9 and 9.4 T at a temperature of 4.8-5.4 K. The data were compared to the nuclear spin polarization calculated from differential absorption to spin-up and spin-down states of the conduction band using a modified Pidgeon Brown model. Reasonable agreement between theory and experiment is obtained, facilitating assignment of features in the OPNMR energy dependence to specific interband transitions. Despite the approximationsmore » made in the quantum-mechanical model and the inexact correspondence between the experimental and calculated observables, the results provide insight into how effects of strain and quantum confinement are manifested in OPNMR signals« less
Rodríguez-Kessler, P. L.; Rodríguez-Domínguez, A. R.
2015-11-14
Size and structure effects on the oxygen reduction reaction on Pt{sub N} clusters with N = 12–13 atoms have been investigated using periodic density functional theory calculations with the generalized gradient approximation. To describe the catalytic activity, we calculated the O and OH adsorption energies on the cluster surface. The oxygen binding on the 3-fold hollow sites on stable Pt{sub 12−13} cluster models resulted more favorable for the reaction with O, compared with the Pt{sub 13}(I{sub h}) and Pt{sub 55}(I{sub h}) icosahedral particles, in which O binds strongly. However, the rate-limiting step resulted in the removal of the OH species due to strong adsorptions on the vertex sites, reducing the utility of the catalyst surface. On the other hand, the active sites of Pt{sub 12−13} clusters have been localized on the edge sites. In particular, the OH adsorption on a bilayer Pt{sub 12} cluster is the closest to the optimal target; with 0.0-0.2 eV weaker than the Pt(111) surface. However, more progress is necessary to activate the vertex sites of the clusters. The d-band center of Pt{sub N} clusters shows that the structural dependence plays a decisive factor in the cluster reactivity.
The Effect of the Recovery Act on the River Corridor Closure Project: Lessons Learned
Mackay, S. M.
2012-07-31
This summary report provides a high-level lessons learned by WCH of the impact to its project performance. The context is limited to the WCH project alone.
Li, C. Zhao, Y. F.; Fu, C. X.; Gong, Y. Y.; Chi, B. Q.; Sun, C. Q.
2014-10-15
The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.
Niu, Zhen-Wei; Zeng, Zhao-Yi; Hu, Cui-E; Cai, Ling-Cang; Chen, Xiang-Rong
2015-01-07
The thermodynamic properties of CeO{sub 2} have been reevaluated by a simple but accurate scheme. All our calculations are based on the self-consistent ab initio lattice dynamical (SCAILD) method that goes beyond the quasiharmonic approximation. Through this method, the effects of phonon-phonon interactions are included. The obtained thermodynamic properties and phonon dispersion relations are in good agreement with experimental data when considering the correction of phonon-phonon interaction. We find that the correction of phonon-phonon interaction is equally important and should not be neglected. At last, by comparing with quasiharmonic approximation, the present scheme based on SCAILD method is probably more suitable for high temperature systems.
Kauweloa, Kevin I. Gutierrez, Alonso N.; Bergamo, Angelo; Stathakis, Sotirios; Papanikolaou, Nikos; Mavroidis, Panayiotis
2014-07-15
Purpose: There is a growing interest in the radiation oncology community to use the biological effective dose (BED) rather than the physical dose (PD) in treatment plan evaluation and optimization due to its stronger correlation with radiobiological effects. Radiotherapy patients may receive treatments involving a single only phase or multiple phases (e.g., primary and boost). Since most treatment planning systems cannot calculate the analytical BED distribution in multiphase treatments, an approximate multiphase BED expression, which is based on the total physical dose distribution, has been used. The purpose of this paper is to reveal the mathematical properties of the approximate BED formulation, relative to the true BED. Methods: The mathematical properties of the approximate multiphase BED equation are analyzed and evaluated. In order to better understand the accuracy of the approximate multiphase BED equation, the true multiphase BED equation was derived and the mathematical differences between the true and approximate multiphase BED equations were determined. The magnitude of its inaccuracies under common clinical circumstances was also studied. All calculations were performed on a voxel-by-voxel basis using the three-dimensional dose matrices. Results: Results showed that the approximate multiphase BED equation is accurate only when the dose-per-fractions (DPFs) in both the first and second phases are equal, which occur when the dose distribution does not significantly change between the phases. In the case of heterogeneous dose distributions, which significantly vary between the phases, there are fewer occurrences of equal DPFs and hence the inaccuracy of the approximate multiphase BED is greater. These characteristics are usually seen in the dose distributions being delivered to organs at risk rather than to targets. Conclusions: The finding of this study indicates that the true multiphase BED equation should be implemented in the treatment planning
Kauweloa, K; Gutierrez, A; Bergamo, A; Stathakis, S; Papanikolaou, N; Mavroidis, P
2014-06-01
Purpose: There is growing interest about biological effective dose (BED) and its application in treatment plan evaluation due to its stronger correlation with treatment outcome. An approximate biological effective dose (BEDA) equation was introduced to simplify BED calculations by treatment planning systems in multi-phase treatments. The purpose of this work is to reveal its mathematical properties relative to the true, multi-phase BED (BEDT) equation. Methods: The BEDT equation was derived and used to reveal the mathematical properties of BEDA. MATLAB (MathWorks, Natick, MA) was used to simulate and analyze common and extreme clinical multi-phase cases. In those cases, percent error (Perror) and Bland-Altman analysis were used to study the significance of the inaccuracies of BEDA for different combinations of total doses, numbers of fractions, doses per fractions and ? over ? values. All the calculations were performed on a voxel-basis in order to study how dose distributions would affect the accuracy of BEDA. Results: When the voxel dose-per-fractions (DPF) delivered by both phases are equal, BEDA and BEDT are equal. In heterogeneous dose distributions, which significantly vary between the phases, there are fewer occurrences of equal DPFs and hence the imprecision of BEDA is greater. It was shown that as the ? over ? ratio increased the accuracy of BEDA would improve. Examining twenty-four cases, it was shown that the range of DPF ratios for a 3 Perror varied from 0.32 to 7.50Gy, whereas for Perror of 1 the range varied from 0.50 to 2.96Gy. Conclusion: The DPF between the different phases should be equal in order to render BEDA accurate. OARs typically receive heterogeneous dose distributions hence the probability of equal DPFs is low. Consequently, the BEDA equation should only be used for targets or OARs that receive uniform or very similar dose distributions by the different treatment phases.
U.S. Department of Energy (DOE) all webpages (Extended Search)
for Potential Studies in the Northwest V1.0 Utility Potential Calculator V1.0 for Excel 2007 Utility Potential Calculator V1.0 for Excel 2003 Note: BPA developed the Utility...
U.S. Department of Energy (DOE) all webpages (Extended Search)
CalculatorsWind Chill Calculations Outreach Home Room News Publications Traditional Knowledge Kiosks Barrow, Alaska Tropical Western Pacific Site Tours Contacts Students Study Hall About ARM Global Warming FAQ Just for Fun Meet our Friends Cool Sites Teachers Teachers' Toolbox Lesson Plans Wind Chill Calculations Wind Chill is the apparent temperature felt on the exposed human body owing to the combination of temperature and wind speed. From 1945 to 2001, Wind Chill was calculated by the Siple
ARM - Relative Humidity Calculations
U.S. Department of Energy (DOE) all webpages (Extended Search)
CalculatorsRelative Humidity Calculations Outreach Home Room News Publications Traditional Knowledge Kiosks Barrow, Alaska Tropical Western Pacific Site Tours Contacts Students Study Hall About ARM Global Warming FAQ Just for Fun Meet our Friends Cool Sites Teachers Teachers' Toolbox Lesson Plans Relative Humidity Calculations Heat Index is an index that combines air temperature and relative humidity to estimate how hot it actually feels. The human body cools off through perspiration, which
Multiphase flow calculation software
Fincke, James R.
2003-04-15
Multiphase flow calculation software and computer-readable media carrying computer executable instructions for calculating liquid and gas phase mass flow rates of high void fraction multiphase flows. The multiphase flow calculation software employs various given, or experimentally determined, parameters in conjunction with a plurality of pressure differentials of a multiphase flow, preferably supplied by a differential pressure flowmeter or the like, to determine liquid and gas phase mass flow rates of the high void fraction multiphase flows. Embodiments of the multiphase flow calculation software are suitable for use in a variety of applications, including real-time management and control of an object system.
Waste Package Lifting Calculation
H. Marr
2000-05-11
The objective of this calculation is to evaluate the structural response of the waste package during the horizontal and vertical lifting operations in order to support the waste package lifting feature design. The scope of this calculation includes the evaluation of the 21 PWR UCF (pressurized water reactor uncanistered fuel) waste package, naval waste package, 5 DHLW/DOE SNF (defense high-level waste/Department of Energy spent nuclear fuel)--short waste package, and 44 BWR (boiling water reactor) UCF waste package. Procedure AP-3.12Q, Revision 0, ICN 0, calculations, is used to develop and document this calculation.
Ramble, A.L.
1996-09-30
This document contains a review of the calculation notes which were prepared for the Tank Waste Remediation System Basis for Interim Operation.
This Excel spreadsheet is designed to perform the calculations necessary to determine PEI -- a pump's energy index -- as proposed in DOE's Notices of Proposed Rulemaking (Dockets EERE-2011-BT-STD-0031 and EERE-2013-BT-TP-0055). DOE is providing this calculator as a convenience at the request of interested parties.
Electrocatalyst Durability from First Principles Calculations...
U.S. Department of Energy (DOE) all webpages (Extended Search)
The perturbation causes significant quantum size effects in CO catalysis on gold particles. Calculations performed on Intrepid at the Argonne Leadership Computing Facility. ...
U.S. Department of Energy (DOE) all webpages (Extended Search)
Select FuelTechnology Electric Hybrid Electric Plug-in Hybrid Electric Natural Gas (CNG) Flex Fuel (E85) Biodiesel (B20) Next Vehicle Cost Calculator Update Your Widget Code This ...
Alternative Fuels and Advanced Vehicles Data Center
Select FuelTechnology Electric Hybrid Electric Plug-in Hybrid Electric Natural Gas (CNG) Flex Fuel (E85) Biodiesel (B20) Propane (LPG) Next Vehicle Cost Calculator Vehicle 0 City ...
Our appliance and electronic energy use calculator allows you to estimate your annual energy use and cost to operate specific products. The wattage values provided are samples only; actual wattage...
Geothermal Economics Calculator ...
Office of Scientific and Technical Information (OSTI)
Geothermal Economics Calculator (GEC) March 30, 2013 Award Number: DE-EE0002744 Funded by U.S. Department of Energy Authors Varun Gowda Michael Hogue Energy & Geoscience Institute ...
Alternative Fuels and Advanced Vehicles Data Center
Annual Fuel Cost gal Annual GHG Emissions (lbs of CO2) Vehicle Cost Calculator See Assumptions and Methodology Back Next U.S. Department of Energy Energy Efficiency and ...
U.S. Department of Energy (DOE) all webpages (Extended Search)
Study Hall About ARM Global Warming FAQ Just for Fun Meet our Friends Cool Sites Teachers Teachers' Toolbox Lesson Plans Heat Index Calculations Heat Index is an index that ...
Jobs Calculator | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Jobs Calculator Jobs Calculator owip_jobs_calculator_v11-0.xls (1.46 MB) More Documents & Publications WPN 10-14: Calculation of Job Creation through DOE Recovery Act Funding Progress Report Template Job Counting Guidelines
Geothermal Life Cycle Calculator
DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]
Sullivan, John
2014-03-11
This calculator is a handy tool for interested parties to estimate two key life cycle metrics, fossil energy consumption (Etot) and greenhouse gas emission (ghgtot) ratios, for geothermal electric power production. It is based solely on data developed by Argonne National Laboratory for DOEs Geothermal Technologies office. The calculator permits the user to explore the impact of a range of key geothermal power production parameters, including plant capacity, lifetime, capacity factor, geothermal technology, well numbers and depths, field exploration, and others on the two metrics just mentioned. Estimates of variations in the results are also available to the user.
Geothermal Life Cycle Calculator
DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]
Sullivan, John
2014-03-11
This calculator is a handy tool for interested parties to estimate two key life cycle metrics, fossil energy consumption (Etot) and greenhouse gas emission (ghgtot) ratios, for geothermal electric power production. It is based solely on data developed by Argonne National Laboratory for DOE’s Geothermal Technologies office. The calculator permits the user to explore the impact of a range of key geothermal power production parameters, including plant capacity, lifetime, capacity factor, geothermal technology, well numbers and depths, field exploration, and others on the two metrics just mentioned. Estimates of variations in the results are also available to the user.
Geothermal Life Cycle Calculator
DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]
Sullivan, John
This calculator is a handy tool for interested parties to estimate two key life cycle metrics, fossil energy consumption (Etot) and greenhouse gas emission (ghgtot) ratios, for geothermal electric power production. It is based solely on data developed by Argonne National Laboratory for DOEs Geothermal Technologies office. The calculator permits the user to explore the impact of a range of key geothermal power production parameters, including plant capacity, lifetime, capacity factor, geothermal technology, well numbers and depths, field exploration, and others on the two metrics just mentioned. Estimates of variations in the results are also available to the user.
Energy Cost Savings Calculator for Air-Cooled Electric Chillers |
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Department of Energy Air-Cooled Electric Chillers Energy Cost Savings Calculator for Air-Cooled Electric Chillers This cost calculator is a screening tool that estimates a product's lifetime energy cost savings at various efficiency levels. Learn more about the calculator assumptions and definitions. Project Type Is this a new installation or a replacement? New Replacement How many chillers will you purchase? Performance Factors Existing What is the existing design condition? Full Load
Moran, B.; Attia, A.
1995-07-01
When a deeply penetrating munition explodes above the roof of a tunnel, the amount of rubble that falls inside the tunnel is primarily a function of three parameters: first the cube-root scaled distance from the center of the explosive to the roof of the tunnel. Second the material properties of the rock around the tunnel, and in particular the shear strength of that rock, its RQD (Rock Quality Designator), and the extent and orientation of joints. And third the ratio of the tunnel diameter to the standoff distance (distance between the center of explosive and the tunnel roof). The authors have used CALE, a well-established 2-D hydrodynamic computer code, to calculate the amount of rubble that falls inside a tunnel as a function of standoff distance for two different tunnel diameters. In particular they calculated three of the tunnel collapse experiments conducted in an iron ore mine near Kirkeness, Norway in the summer of 1994. The failure model that they used in their calculations combines an equivalent plastic strain criterion with a maximum tensile strength criterion and can be calibrated for different rocks using cratering data as well as laboratory experiments. These calculations are intended to test and improve the understanding of both the Norway Experiments and the ACE (Array of conventional Explosive) phenomenology.
This calculator estimates the amount of carbon emissions you and members of your household are responsible for. It does not include emissions associated with your work or getting to work if you commute by public transportation. It was developed by IEEE Spectrum magazine.
Du, Mao-Hua
2015-04-02
We know that native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial due partly to the conflicting results reported by recent density functional theory (DFT) calculations. In this Letter, we show that self-interaction error and the neglect of spin–orbit coupling (SOC) in many previous DFT calculations resulted in incorrect positions of valence and conduction band edges, although their difference, which is the band gap, is in good agreement with the experimental value. Moreover, this problem has led to incorrect predictions of defect-level positions. Hybrid density functional calculations,more » which partially correct the self-interaction error and include the SOC, show that, among native point defects (including vacancies, interstitials, and antisites), only the iodine vacancy and its complexes induce deep electron and hole trapping levels inside of the band gap, acting as nonradiative recombination centers.« less
Zheng, D; Zhang, Q; Zhou, S
2014-06-01
Purpose: To investigate the impact of normalized prescription isodose line on target dose deficiency calculated with Monte Carlo (MC) vs. pencil Beam (PB) in lung SBRT. RTOG guidelines recommend prescription lines between 60% and 90% for lung SBRT. How this affects the magnitude of MC-calculated target dose deficiency has never been studied. Methods: Under an IRB-approved protocol, four lung SBRT patients were replanned following RTOG0813 by a single physicist. For each patient, four alternative plans were generated based on PB calculation prescribing to 60–90% isodose lines, respectively. Each plan consisted of 360o coplanar dynamic conformal arcs with beam apertures manually optimized to achieve similar dose coverage and conformity for all plans of the same patient. Dose distribution was calculated with MC and compared to that with PB. PTV dose-volume endpoints were compared, including Dmin, D5, Dmean, D95, and Dmax. PTV V100 coverage, conformity index (CI), and heterogeneity index (HI) were also evaluated. Results: For all 16 plans, median (range) PTV V100 and CI were 99.7% (97.5–100%) and 1.27 (1.20–1.41), respectively. As expected, lower prescription line resulted in higher target dose heterogeneity, yielding median (range) HI of 1.26 (1.05–1.51) for all plans. Comparing MC to PB, median (range) D95, Dmean, D5 PTV dose deficiency were 18.9% (11.2–23.2%), 15.6% (10.0–22.7%), and 9.4%(5.5–13.6%) of the prescription dose, respectively. The Dmean, D5, and Dmax deficiency was found to monotonically increase with decreasing prescription line from 90% to 60%, while the Dmin deficiency monotonically decreased. D95 deficiency exhibited more complex trend, reaching the largest deficiency at 80% for all patients. Conclusion: Dependence on prescription isodose line was found for MC-calculated PTV dose deficiency of lung SBRT. When comparing reported MC dose deficiency values from different institutions, their individual selections of prescription line should
Hydrogen Threshold Cost Calculation
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Program Record (Offices of Fuel Cell Technologies) Record #: 11007 Date: March 25, 2011 Title: Hydrogen Threshold Cost Calculation Originator: Mark Ruth & Fred Joseck Approved by: Sunita Satyapal Date: March 24, 2011 Description: The hydrogen threshold cost is defined as the hydrogen cost in the range of $2.00-$4.00/gge (2007$) which represents the cost at which hydrogen fuel cell electric vehicles (FCEVs) are projected to become competitive on a cost per mile basis with the competing
Nuclear Material Variance Calculation
Energy Science and Technology Software Center (OSTI)
1995-01-01
MAVARIC (Materials Accounting VARIance Calculations) is a custom spreadsheet that significantly reduces the effort required to make the variance and covariance calculations needed to determine the detection sensitivity of a materials accounting system and loss of special nuclear material (SNM). The user is required to enter information into one of four data tables depending on the type of term in the materials balance (MB) equation. The four data tables correspond to input transfers, output transfers,more » and two types of inventory terms, one for nondestructive assay (NDA) measurements and one for measurements made by chemical analysis. Each data entry must contain an identification number and a short description, as well as values for the SNM concentration, the bulk mass (or solution volume), the measurement error standard deviations, and the number of measurements during an accounting period. The user must also specify the type of error model (additive or multiplicative) associated with each measurement, and possible correlations between transfer terms. Predefined spreadsheet macros are used to perform the variance and covariance calculations for each term based on the corresponding set of entries. MAVARIC has been used for sensitivity studies of chemical separation facilities, fuel processing and fabrication facilities, and gas centrifuge and laser isotope enrichment facilities.« less
Zero Temperature Hope Calculations
Rozsnyai, B F
2002-07-26
The primary purpose of the HOPE code is to calculate opacities over a wide temperature and density range. It can also produce equation of state (EOS) data. Since the experimental data at the high temperature region are scarce, comparisons of predictions with the ample zero temperature data provide a valuable physics check of the code. In this report we show a selected few examples across the periodic table. Below we give a brief general information about the physics of the HOPE code. The HOPE code is an ''average atom'' (AA) Dirac-Slater self-consistent code. The AA label in the case of finite temperature means that the one-electron levels are populated according to the Fermi statistics, at zero temperature it means that the ''aufbau'' principle works, i.e. no a priory electronic configuration is set, although it can be done. As such, it is a one-particle model (any Hartree-Fock model is a one particle model). The code is an ''ion-sphere'' model, meaning that the atom under investigation is neutral within the ion-sphere radius. Furthermore, the boundary conditions for the bound states are also set at the ion-sphere radius, which distinguishes the code from the INFERNO, OPAL and STA codes. Once the self-consistent AA state is obtained, the code proceeds to generate many-electron configurations and proceeds to calculate photoabsorption in the ''detailed configuration accounting'' (DCA) scheme. However, this last feature is meaningless at zero temperature. There is one important feature in the HOPE code which should be noted; any self-consistent model is self-consistent in the space of the occupied orbitals. The unoccupied orbitals, where electrons are lifted via photoexcitation, are unphysical. The rigorous way to deal with that problem is to carry out complete self-consistent calculations both in the initial and final states connecting photoexcitations, an enormous computational task. The Amaldi correction is an attempt to address this problem by distorting the
Learning in Emerging Energy Industries
Energy Science and Technology Software Center (OSTI)
2013-10-16
This software is a learning model excerpted from the BSM that can be used to examine effects of different learning rates and different techno-economics on industry evolution.
Smith, C; Cunliffe, A; Al-Hallaq, H; Armato, S
2015-06-15
Purpose: To determine the stability of eight first-order texture features following the deformable registration of serial computed tomography (CT) scans. Methods: CT scans at two different time points from 10 patients deemed to have no lung abnormalities by a radiologist were collected. Following lung segmentation using an in-house program, texture maps were calculated from 32×32-pixel regions of interest centered at every pixel in the lungs. The texture feature value of the ROI was assigned to the center pixel of the ROI in the corresponding location of the texture map. Pixels in the square ROI not contained within the segmented lung were not included in the calculation. To quantify the agreement between ROI texture features in corresponding pixels of the baseline and follow-up texture maps, the Fraunhofer MEVIS EMPIRE10 deformable registration algorithm was used to register the baseline and follow-up scans. Bland-Altman analysis was used to compare registered scan pairs by computing normalized bias (nBias), defined as the feature value change normalized to the mean feature value, and normalized range of agreement (nRoA), defined as the range spanned by the 95% limits of agreement normalized to the mean feature value. Results: Each patient’s scans contained between 6.8–15.4 million ROIs. All of the first-order features investigated were found to have an nBias value less than 0.04% and an nRoA less than 19%, indicating that the variability introduced by deformable registration was low. Conclusion: The eight first-order features investigated were found to be registration stable. Changes in CT texture maps could allow for temporal-spatial evaluation of the evolution of lung abnormalities relating to a variety of diseases on a patient-by-patient basis. SGA and HA receives royalties and licensing fees through the University of Chicago for computer-aided diagnosis technology. Research reported in this publication was supported by the National Institute Of General
Energy Science and Technology Software Center (OSTI)
2013-11-22
The software options currently supported by the simulation engine can be seen/experienced at www.roofcalc.com. It defaults all values to national averages with options to test a base-case (residential or commercial) building versus a comparison building with inputs for building type, location, building vintage, conditioned area, number of floors, and window-to-wall ratio, cooling system efficiency, type of heating, heating system efficiency, duct location, roof/ceiling insulation level, above-sheathing ventilation, radiant barrier, roof thermal mass, roof solar reflectance,more » roof thermal emittance, utility costs, roof pitch. The Roof Savings Caculator Suite adds utilities and website/web service and the integration of AtticSim with DOE-2.1E, with the end-result being Roof Savings Calculator.« less
New, Joshua R; Garrett, Aaron; Erdem, Ender; Huang, Yu
2013-11-22
The software options currently supported by the simulation engine can be seen/experienced at www.roofcalc.com. It defaults all values to national averages with options to test a base-case (residential or commercial) building versus a comparison building with inputs for building type, location, building vintage, conditioned area, number of floors, and window-to-wall ratio, cooling system efficiency, type of heating, heating system efficiency, duct location, roof/ceiling insulation level, above-sheathing ventilation, radiant barrier, roof thermal mass, roof solar reflectance, roof thermal emittance, utility costs, roof pitch. The Roof Savings Caculator Suite adds utilities and website/web service and the integration of AtticSim with DOE-2.1E, with the end-result being Roof Savings Calculator.
Energy Cost Savings Calculator for Commercial Boilers: Closed Loop, Space
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Heating Applications Only | Department of Energy Commercial Boilers: Closed Loop, Space Heating Applications Only Energy Cost Savings Calculator for Commercial Boilers: Closed Loop, Space Heating Applications Only This cost calculator is a screening tool that estimates a product's lifetime energy cost savings at various efficiency levels. Learn more about the base model and other assumptions. Project Type Is this a new installation or a replacement? New Replacement What is the deliverable
Pedicini, Piernicola; Strigari, Lidia; Benassi, Marcello; Caivano, Rocchina; Fiorentino, Alba; Nappi, Antonio; Salvatore, Marco; Storto, Giovanni
2014-04-01
To increase the efficacy of radiotherapy for nonsmall cell lung cancer (NSCLC), many schemes of dose fractionation were assessed by a new toxicity index (I), which allows one to choose the fractionation schedules that produce less toxic treatments. Thirty-two patients affected by non resectable NSCLC were treated by standard 3-dimensional conformal radiotherapy (3DCRT) with a strategy of limited treated volume. Computed tomography datasets were employed to re plan by simultaneous integrated boost intensity-modulated radiotherapy (IMRT). The dose distributions from plans were used to test various schemes of dose fractionation, in 3DCRT as well as in IMRT, by transforming the dose-volume histogram (DVH) into a biological equivalent DVH (BDVH) and by varying the overall treatment time. The BDVHs were obtained through the toxicity index, which was defined for each of the organs at risk (OAR) by a linear quadratic model keeping an equivalent radiobiological effect on the target volume. The less toxic fractionation consisted in a severe/moderate hyper fractionation for the volume including the primary tumor and lymph nodes, followed by a hypofractionation for the reduced volume of the primary tumor. The 3DCRT and IMRT resulted, respectively, in 4.7% and 4.3% of dose sparing for the spinal cord, without significant changes for the combined-lungs toxicity (p < 0.001). Schedules with reduced overall treatment time (accelerated fractionations) led to a 12.5% dose sparing for the spinal cord (7.5% in IMRT), 8.3% dose sparing for V{sub 20} in the combined lungs (5.5% in IMRT), and also significant dose sparing for all the other OARs (p < 0.001). The toxicity index allows to choose fractionation schedules with reduced toxicity for all the OARs and equivalent radiobiological effect for the tumor in 3DCRT, as well as in IMRT, treatments of NSCLC.
Learning from Semantic Interactions
U.S. Department of Energy (DOE) all webpages (Extended Search)
Most machine learning tools used in geospatial mapping can only learn from labels. Learning from Semantic Interactions LANL's new machine learning tools can learn from semantic ...
Schleife, A; Bechstedt, F
2012-02-15
Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical-absorption spectra (including excitonic effects) for several transparent conducting oxides. We discuss HSE+G{sub 0}W{sub 0} results for band structures, fundamental band gaps, and effective electron masses of MgO, ZnO, CdO, SnO{sub 2}, SnO, In{sub 2}O{sub 3}, and SiO{sub 2}. The Bethe-Salpeter equation is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G{sub 0}W{sub 0} approach and the solution of the Bethe-Salpeter equation are very well-suited to describe the electronic structure and the optical properties of various transparent conducting oxides in good agreement with experiment.
How Are Momentum Savings Calculated?
U.S. Department of Energy (DOE) all webpages (Extended Search)
Simplifying the Math: How Are Momentum Savings Calculated? Many people have heard about Momentum savings but don't understand how these types of savings are calculated. The short...
Upper Subcritical Calculations Based on Correlated Data
Sobes, Vladimir; Rearden, Bradley T; Mueller, Don; Marshall, William BJ J; Scaglione, John M; Dunn, Michael E
2015-01-01
The American National Standards Institute and American Nuclear Society standard for Validation of Neutron Transport Methods for Nuclear Criticality Safety Calculations defines the upper subcritical limit (USL) as “a limit on the calculated k-effective value established to ensure that conditions calculated to be subcritical will actually be subcritical.” Often, USL calculations are based on statistical techniques that infer information about a nuclear system of interest from a set of known/well-characterized similar systems. The work in this paper is part of an active area of research to investigate the way traditional trending analysis is used in the nuclear industry, and in particular, the research is assessing the impact of the underlying assumption that the experimental data being analyzed for USL calculations are statistically independent. In contrast, the multiple experiments typically used for USL calculations can be correlated because they are often performed at the same facilities using the same materials and measurement techniques. This paper addresses this issue by providing a set of statistical inference methods to calculate the bias and bias uncertainty based on the underlying assumption that the experimental data are correlated. Methods to quantify these correlations are the subject of a companion paper and will not be discussed here. The newly proposed USL methodology is based on the assumption that the integral experiments selected for use in the establishment of the USL are sufficiently applicable and that experimental correlations are known. Under the assumption of uncorrelated data, the new methods collapse directly to familiar USL equations currently used. We will demonstrate our proposed methods on real data and compare them to calculations of currently used methods such as USLSTATS and NUREG/CR-6698. Lastly, we will also demonstrate the effect experiment correlations can have on USL calculations.
Energy Science and Technology Software Center (OSTI)
1997-06-09
Version 01 SKYSHINE was designed to aid in the evaluation of the effects of structure geometry on the gamma-ray dose rate at given detector positions outside of a building housing N16 gamma-ray sources. The program considers a rectangular structure enclosed by four walls and a roof. Each of the walls and the roof of the building may be subdivided into up to nine different areas, representing different materials or different thicknesses of the same materialmore » for those positions of the wall or roof. Basic sets of iron and concrete slab transmission and reflection data for 6.2 MeV gamma rays are part of the SKYSHINE block data. These data, as well as parametric air transport data for line-beam sources at a number of energies between 0.6 MeV and 6.2 MeV and ranges to 3750 ft, are used to estimate the various components of the gamma-ray dose rate at positions outside of the building. The gamma-ray source is assumed to be a 6.2-MeV point-isotropic source. SKYSHINE-III provides an increase in versatility over the original SKYSHINE code in that it addresses both neutron and gamma-ray point sources. In addition, the emitted radiation may be characterized by an energy emission spectrum defined by the user. A new SKYSHINE data base is also included. SKYIII-PC is a PC version of SKYSHINE-III. Only minor modifications were made in converting for PC use. The June 1997 replacement of the PC version corrects the previously existing index problem leading to erroneous results for the "wall-scattered/air-scattered" contribution if a roof is modeled. Associated with these changes is the precaution that the detector height should always be lower than the base of the roof. Erroneous results for the roof portion of the "wall-scattered/air- attenuated" contribution will occur if a roof is modeled and the detector is not below the roof plane.« less
CRAD, Lessons Learned Assessment Plan
Management should have an established Lessons Learned Program with an effective system to continuously distribute information of improvement in safe operations to all affected personnel.
Equilibrium calculations of firework mixtures
Hobbs, M.L.; Tanaka, Katsumi; Iida, Mitsuaki; Matsunaga, Takehiro
1994-12-31
Thermochemical equilibrium calculations have been used to calculate detonation conditions for typical firework components including three report charges, two display charges, and black powder which is used as a fuse or launch charge. Calculations were performed with a modified version of the TIGER code which allows calculations with 900 gaseous and 600 condensed product species at high pressure. The detonation calculations presented in this paper are thought to be the first report on the theoretical study of firework detonation. Measured velocities for two report charges are available and compare favorably to predicted detonation velocities. However, the measured velocities may not be true detonation velocities. Fast deflagration rather than an ideal detonation occurs when reactants contain significant amounts of slow reacting constituents such as aluminum or titanium. Despite such uncertainties in reacting pyrotechnics, the detonation calculations do show the complex nature of condensed phase formation at elevated pressures and give an upper bound for measured velocities.
Calculating and Communicating Program Results
Office of Energy Efficiency and Renewable Energy (EERE)
Better Buildings Neighborhood Program Data and Evaluation Peer Exchange Call: Calculating and Communicating Program Results, Call Slides and Summary, February 23, 2012.
Webinar: Using the RTU Comparison Calculator to Justify High-Efficiency Units
The Advanced Rooftop Unit (RTU) Campaign is working with the Pacific Northwest National Laboratory (PNNL) to update its RTU Comparison Calculator (RTUCC). Join this webinar to learn how contractors...
Energy Escalation Rate Calculator Download
Energy Escalation Rate Calculator (EERC) computes an average annual escalation rate for a specified time period, which can be used as an escalation rate for contract payments in energy savings performance contracts and utility energy services contracts.
Home Energy Score Calculation Methodology
A Qualified Assessor calculates the Home Energy Score by first conducting a brief walk-through of the home and collecting approximately 40 data points. Next, the Qualified Assessor uses the Home...
Transfer Area Mechanical Handling Calculation
B. Dianda
2004-06-23
This calculation is intended to support the License Application (LA) submittal of December 2004, in accordance with the directive given by DOE correspondence received on the 27th of January 2004 entitled: ''Authorization for Bechtel SAX Company L.L. C. to Include a Bare Fuel Handling Facility and Increased Aging Capacity in the License Application, Contract Number DE-AC28-01R W12101'' (Arthur, W.J., I11 2004). This correspondence was appended by further Correspondence received on the 19th of February 2004 entitled: ''Technical Direction to Bechtel SAIC Company L.L. C. for Surface Facility Improvements, Contract Number DE-AC28-OIRW12101; TDL No. 04-024'' (BSC 2004a). These documents give the authorization for a Fuel Handling Facility to be included in the baseline. The purpose of this calculation is to establish preliminary bounding equipment envelopes and weights for the Fuel Handling Facility (FHF) transfer areas equipment. This calculation provides preliminary information only to support development of facility layouts and preliminary load calculations. The limitations of this preliminary calculation lie within the assumptions of section 5 , as this calculation is part of an evolutionary design process. It is intended that this calculation is superseded as the design advances to reflect information necessary to support License Application. The design choices outlined within this calculation represent a demonstration of feasibility and may or may not be included in the completed design. This calculation provides preliminary weight, dimensional envelope, and equipment position in building for the purposes of defining interface variables. This calculation identifies and sizes major equipment and assemblies that dictate overall equipment dimensions and facility interfaces. Sizing of components is based on the selection of commercially available products, where applicable. This is not a specific recommendation for the future use of these components or their related
User's manual for GILDA: An infinite lattice diffusion theory calculation
Le, T.T.
1991-11-01
GILDA is a static two-dimensional diffusion theory code that performs either buckling (B[sup 2]) or k-effective (k[sub eff]) calculations for an infinite hexagonal lattice which is constructed by repeating identical seven-cell zones (one cell is one or seven identical homogenized hexes). GILDA was written by J. W. Stewart in 1973. This user's manual is intended to provide all of the information necessary to set up and execute a GILDA calculation and to interpret the output results. It is assumed that the user is familiar with the computer (VAX/VMS or IBM/MVS) and the JOSHUA system database on which the code is implemented. Users who are not familiar with the JOSHUA database are advised to consult additional references to understand the structure of JOSHUA records and data sets before turning to section 4 of this manual. Sections 2 and 3 of this manual serve as a theory document in which the basic diffusion theory and the numerical approximations behind the code are described. Section 4 describes the functions of the program's subroutines. Section 5 describes the input data and tutors the user how to set up a problem. Section 6 describes the output results and the error messages which may be encountered during execution. Users who only wish to learn how to run the code without understanding the theory can start from section 4 and use sections 2 and 3 as references. Finally, the VAX/VMS and the IBM execution command files together with sample input records are provided in the appendices at the end of this manual.
Ohashi, Kazuhiko Sekiya, Hiroshi; Sasaki, Jun; Yamamoto, Gun; Judai, Ken; Nishi, Nobuyuki
2014-12-07
Hydrated Fe{sup +} ions are produced in a laser-vaporization cluster source of a triple quadrupole mass spectrometer. The Fe{sup +}(H{sub 2}O){sub n} (n = 3–8) complexes are mass-selected and probed with infrared (IR) photodissociation spectroscopy in the OH-stretch region. Density functional theory (DFT) calculations are also carried out for analyzing the experimental IR spectra and for evaluating thermodynamic quantities of low-lying isomers. Solvation through H-bonding instead of direct coordination to Fe{sup +} is observed already at n = 3, indicating the completion of the first hydration shell with two H{sub 2}O molecules. Size dependent variations in the spectra for n = 5–7 provide evidence for the second-shell completion at n = 6, where a linearly coordinated Fe{sup +}(H{sub 2}O){sub 2} subunit is solvated with four H{sub 2}O molecules. Overall spectral features for n = 3–8 agree well with those predicted for 2-coordinated structures. DFT calculations predict that such 2-coordinated structures are lowest in energy for smaller n. However, 4-coordinated isomers are predicted to be more stable for n = 7 and 8; the energy ordering is in conflict with the IR spectroscopic observation. Examination of free energy as a function of temperature suggests that the ordering of the isomers at warmer temperatures can be different from the ordering near 0 K. For n = 7 and 8, the 4-coordinated isomers should be observed at low temperatures because they are lowest in enthalpy. Meanwhile, outer-shell waters in the 2-coordinated structures are bound less rigidly; their contribution to entropy is rather large. The 2-coordinated structures become abundant at warmer temperatures, owing to the entropy effect.
Canister Transfer Facility Criticality Calculations
J.E. Monroe-Rammsy
2000-10-13
The objective of this calculation is to evaluate the criticality risk in the surface facility for design basis events (DBE) involving Department of Energy (DOE) Spent Nuclear Fuel (SNF) standardized canisters (Civilian Radioactive Waste Management System [CRWMS] Management and Operating Contractor [M&O] 2000a). Since some of the canisters will be stored in the surface facility before they are loaded in the waste package (WP), this calculation supports the demonstration of concept viability related to the Surface Facility environment. The scope of this calculation is limited to the consideration of three DOE SNF fuels, specifically Enrico Fermi SNF, Training Research Isotope General Atomic (TRIGA) SNF, and Mixed Oxide (MOX) Fast Flux Test Facility (FFTF) SNF.
Multigroup Reactor Lattice Cell Calculation
Energy Science and Technology Software Center (OSTI)
1990-03-01
The Winfrith Improved Multigroup Scheme (WIMS), is a general code for reactor lattice cell calculations on a wide range of reactor systems. In particular, the code will accept rod or plate fuel geometries in either regular arrays or in clusters, and the energy group structure has been chosen primarily for thermal calculations. The basic library has been compiled with 14 fast groups, 13 resonance groups and 42 thermal groups, but the user is offered themore » choice of accurate solutions in many groups or rapid calculations in few groups. Temperature dependent thermal scattering matrices for a variety of scattering laws are available in the library for the principal moderators which include hydrogen, deuterium, graphite, beryllium and oxygen. WIMSD5 is a succesor version of WIMS-D/4.« less
Insertion device calculations with mathematica
Carr, R.; Lidia, S.
1995-02-01
The design of accelerator insertion devices such as wigglers and undulators has usually been aided by numerical modeling on digital computers, using code in high level languages like Fortran. In the present era, there are higher level programming environments like IDL{reg_sign}, MatLab{reg_sign}, and Mathematica{reg_sign} in which these calculations may be performed by writing much less code, and in which standard mathematical techniques are very easily used. The authors present a suite of standard insertion device modeling routines in Mathematica to illustrate the new techniques. These routines include a simple way to generate magnetic fields using blocks of CSEM materials, trajectory solutions from the Lorentz force equations for given magnetic fields, Bessel function calculations of radiation for wigglers and undulators and general radiation calculations for undulators.
Comparative Calculations of Solubility Equilibria
Beahm, E.C.
2000-07-25
The uncertainties in calculated solubilities in the Na-F-PO{sub 4}-HPO{sub 4}-OH system. at 25 C for NaOH concentrations up to 5 mol/kg were assessed. These uncertainties were based on an evaluation of the range of values for the Gibbs energies of the solids. Comparative calculations using the Environmental Simulation Program (ESP) and SOLGASMIX indicated that the variation in activity coefficients with NaOH concentration is much greater in the ESP code than in SOLGASMIX. This resulted in ESP calculating a higher solubility in water and a lower solubility in NaOH concentrations above 1 mol/kg: There was a marked discrepancy in the solubilities of the pure components sodium fluoride and trisodium phosphate predicted by ESP and SOLGASMIX. In addition, different solubilities for these components were obtained using different options in ESP. Because of these observations, a Best Practices Guide for ESP will be assembled.
Direct calculation of Stark resonances in hydrogen
Fernandez, F.M.
1996-08-01
We propose an alternative way of calculating the resonances of the Stark effect in hydrogen. The method is based on a rational approximation of the logarithmic derivative of the eigenfunction, and leads to a quantization condition for the complex energies of the metastable states. We present accurate results for the ground and some excited states for several field intensities. {copyright} {ital 1996 The American Physical Society.}
Petrophysical corner - calculating water cut
Elphick, R.Y. )
1990-02-01
The problem of determining the amount of water cut that can be expected from a well is discussed in conjunction with a program for making this calculation. The program was written for Amiga, Apple Macintosh, and MS DOS personal computers and source code for the program is provided.
ITER Port Interspace Pressure Calculations
Carbajo, Juan J; Van Hove, Walter A
2016-01-01
The ITER Vacuum Vessel (VV) is equipped with 54 access ports. Each of these ports has an opening in the bioshield that communicates with a dedicated port cell. During Tokamak operation, the bioshield opening must be closed with a concrete plug to shield the radiation coming from the plasma. This port plug separates the port cell into a Port Interspace (between VV closure lid and Port Plug) on the inner side and the Port Cell on the outer side. This paper presents calculations of pressures and temperatures in the ITER (Ref. 1) Port Interspace after a double-ended guillotine break (DEGB) of a pipe of the Tokamak Cooling Water System (TCWS) with high temperature water. It is assumed that this DEGB occurs during the worst possible conditions, which are during water baking operation, with water at a temperature of 523 K (250 C) and at a pressure of 4.4 MPa. These conditions are more severe than during normal Tokamak operation, with the water at 398 K (125 C) and 2 MPa. Two computer codes are employed in these calculations: RELAP5-3D Version 4.2.1 (Ref. 2) to calculate the blowdown releases from the pipe break, and MELCOR, Version 1.8.6 (Ref. 3) to calculate the pressures and temperatures in the Port Interspace. A sensitivity study has been performed to optimize some flow areas.
The Department of Energy utilizes project management lessons learned (PMLL) in the execution of DOE capital asset projects to improve current and future projects. Integrated Project Teams (IPTs),...
AGING FACILITY CRITICALITY SAFETY CALCULATIONS
C.E. Sanders
2004-09-10
The purpose of this design calculation is to revise and update the previous criticality calculation for the Aging Facility (documented in BSC 2004a). This design calculation will also demonstrate and ensure that the storage and aging operations to be performed in the Aging Facility meet the criticality safety design criteria in the ''Project Design Criteria Document'' (Doraswamy 2004, Section 4.9.2.2), and the functional nuclear criticality safety requirement described in the ''SNF Aging System Description Document'' (BSC [Bechtel SAIC Company] 2004f, p. 3-12). The scope of this design calculation covers the systems and processes for aging commercial spent nuclear fuel (SNF) and staging Department of Energy (DOE) SNF/High-Level Waste (HLW) prior to its placement in the final waste package (WP) (BSC 2004f, p. 1-1). Aging commercial SNF is a thermal management strategy, while staging DOE SNF/HLW will make loading of WPs more efficient (note that aging DOE SNF/HLW is not needed since these wastes are not expected to exceed the thermal limits form emplacement) (BSC 2004f, p. 1-2). The description of the changes in this revised document is as follows: (1) Include DOE SNF/HLW in addition to commercial SNF per the current ''SNF Aging System Description Document'' (BSC 2004f). (2) Update the evaluation of Category 1 and 2 event sequences for the Aging Facility as identified in the ''Categorization of Event Sequences for License Application'' (BSC 2004c, Section 7). (3) Further evaluate the design and criticality controls required for a storage/aging cask, referred to as MGR Site-specific Cask (MSC), to accommodate commercial fuel outside the content specification in the Certificate of Compliance for the existing NRC-certified storage casks. In addition, evaluate the design required for the MSC that will accommodate DOE SNF/HLW. This design calculation will achieve the objective of providing the criticality safety results to support the preliminary design of the Aging
Deep Learning and General Machine Learning
U.S. Department of Energy (DOE) all webpages (Extended Search)
Learning Deep Learning and General Machine Learning NERSC supports several software frameworks for machine learning and deep learning (and it is growing!). The list includes: Deep Learning Python-Based Frameworks Theano Lasagne Keras TensorFlow (not available on Edison, except through a shifter image) To use the python based deep learning frameworks on Cori or Edison enter the following command in the shell: module load deeplearning Then you can proceed to write python scripts that use any of
NAPL Calculator - Energy Innovation Portal
U.S. Department of Energy (DOE) all webpages (Extended Search)
NAPL Calculator Software application that will determine if non-aqueous phase liquid (NAPL) contaminants are present in soil, groundwater, or soil vapor samples Savannah River National Laboratory Contact SRNL About This Technology Technology Marketing Summary An environmental engineer at the Savannah River Site has developed a software application that will determine if non-aqueous phase liquid (NAPL) contaminants are present in soil, groundwater, or soil vapor samples. The software will
Analysis of Hydraulic Conductivity Calculations
Green, R.E.
2003-01-06
Equations by Marshall and by Millington and Quirk for calculating hydraulic conductivity from pore-size distribution data are dependent on an arbitrary choice of the exponent on the porosity term and a correct estimate of residual water. This study showed that a revised equation, based on the pore-interaction model of Marshall, accurately predicts hydraulic conductivity for glass beads and a loam soil from the pressure-water content relationships of these porous materials.
Permeability Calculation in a Fracture Network - 12197
Lee, Cheo Kyung; Kim, Hyo Won [Handong Global University, 3 Namsong-ri, Heunghae-eub, Buk-gu, Pohang, Kyungbuk, 791-708 (Korea, Republic of); Yim, Sung Paal [Korea Atomic Energy Research Institute, Yusong, Daejon, 305-600 (Korea, Republic of)
2012-07-01
Laminar flow of a viscous fluid in the pore space of a saturated fractured rock medium is considered to calculate the effective permeability of the medium. The effective permeability is determined from the flow field which is calculated numerically by using the finite element method. The computation of permeability components is carried out with a few different discretizations for a number of fracture arrangements. Various features such as flow field in the fracture channels, the convergence of permeability, and the variation of permeability among different fracture networks are discussed. The longitudinal permeability in general appears greater than the transverse ones. The former shows minor variations with fracture arrangement whereas the latter appears to be more sensitive to the arrangement. From the calculations of the permeability in a rock medium with a fracture network (two parallel fractures aligned in the direction of 45-deg counterclockwise from the horizontal and two connecting fractures(narrowing, parallel and widening) the following conclusions are drawn. 1. The permeability of fractured medium not only depends on the primary orientation of the main fractures but also is noticeably influenced by the connecting fractures in the medium. 2. The transverse permeability (the permeability in the direction normal to the direction of the externally imposed macro-scale pressure gradient) is only a fraction of the longitudinal one, but is sensitive to the arrangement of the connecting fractures. 3. It is important to figure out the pattern of the fractures that connect (or cross) the main fractures for reliable calculation of the transverse permeability. (authors)
Lattice calculation of nonleptonic charm decays
Simone, J.N.
1991-11-01
The decays of charmed mesons into two body nonleptonic final states are investigated. Weak interaction amplitudes of interest in these decays are extracted from lattice four-point correlation functions using a effective weak Hamiltonian including effects to order G{sub f} in the weak interactions yet containing effects to all orders in the strong interactions. The lattice calculation allows a quantitative examination of non-spectator processes in charm decays helping to elucidate the role of effects such as color coherence, final state interactions and the importance of the so called weak annihilation process. For D {yields} K{pi}, we find that the non-spectator weak annihilation diagram is not small, and we interpret this as evidence for large final state interactions. Moreover, there is indications of a resonance in the isospin {1/2} channel to which the weak annihilation process contributes exclusively. Findings from the lattice calculation are compared to results from the continuum vacuum saturation approximation and amplitudes are examined within the framework of the 1/N expansion. Factorization and the vacuum saturation approximation are tested for lattice amplitudes by comparing amplitudes extracted from lattice four-point functions with the same amplitude extracted from products of two-point and three-point lattice correlation functions arising out of factorization and vacuum saturation.
Hybrid reduced order modeling for assembly calculations
Bang, Y.; Abdel-Khalik, H. S.; Jessee, M. A.; Mertyurek, U.
2013-07-01
While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system. (authors)
Radiative accelerations for evolutionary model calculations
Richer, J.; Michaud, G.; Rogers, F.; Iglesias, C.; Turcotte, S.; LeBlanc, F.
1998-01-01
Monochromatic opacities from the OPAL database have been used to calculate radiative accelerations for the 21 included chemical species. The 10{sup 4} frequencies used are sufficient to calculate the radiative accelerations of many elements for T{gt}10{sup 5}K, using frequency sampling. This temperature limit is higher for less abundant elements. As the abundances of Fe, He, or O are varied, the radiative acceleration of other elements changes, since abundant elements modify the frequency dependence of the radiative flux and the Rosseland opacity. Accurate radiative accelerations for a given element can only be obtained by allowing the abundances of the species that contribute most to the Rosseland opacity to vary during the evolution and recalculating the radiative accelerations and the Rosseland opacity during the evolution. There are physical phenomena that cannot be included in the calculations if one uses only the OPAL data. For instance, one should correct for the momentum given to the electron in a photoionization. Such effects are evaluated using atomic data from Opacity Project, and correction factors are given. {copyright} {ital 1998} {ital The American Astronomical Society}
Hybrid reduced order modeling for assembly calculations
Bang, Youngsuk; Abdel-Khalik, Hany S.; Jessee, Matthew A.; Mertyurek, Ugur
2015-08-14
While the accuracy of assembly calculations has greatly improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the usemore » of the reduced order modeling for a single physics code, such as a radiation transport calculation. This paper extends those works to coupled code systems as currently employed in assembly calculations. Finally, numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system.« less
Alternative Fuels Data Center: Vehicle Cost Calculator
Alternative Fuels and Advanced Vehicles Data Center
Tools Printable Version Share this resource Send a link to Alternative Fuels Data Center: Vehicle Cost Calculator to someone by E-mail Share Alternative Fuels Data Center: Vehicle Cost Calculator on Facebook Tweet about Alternative Fuels Data Center: Vehicle Cost Calculator on Twitter Bookmark Alternative Fuels Data Center: Vehicle Cost Calculator on Google Bookmark Alternative Fuels Data Center: Vehicle Cost Calculator on Delicious Rank Alternative Fuels Data Center: Vehicle Cost Calculator on
Du, Mao-Hua
2015-04-02
We know that native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial due partly to the conflicting results reported by recent density functional theory (DFT) calculations. In this Letter, we show that self-interaction error and the neglect of spin–orbit coupling (SOC) in many previous DFT calculations resulted in incorrect positions of valence and conduction band edges, although their difference, which is the band gap, is in good agreement with the experimental value. Moreover, this problem has led to incorrect predictions of defect-level positions. Hybrid density functional calculations, which partially correct the self-interaction error and include the SOC, show that, among native point defects (including vacancies, interstitials, and antisites), only the iodine vacancy and its complexes induce deep electron and hole trapping levels inside of the band gap, acting as nonradiative recombination centers.
Incorporating Weather Data into Energy Savings Calculations ...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Incorporating Weather Data into Energy Savings Calculations Incorporating Weather Data into Energy Savings Calculations Better Buildings Residential Network Peer Exchange Call...
California Biomass Collaborative Energy Cost Calculators | Open...
Open Energy Information (Open El) [EERE & EIA]
Biomass Collaborative Energy Cost Calculators Jump to: navigation, search Tool Summary LAUNCH TOOL Name: California Biomass Collaborative Energy Cost Calculators AgencyCompany...
NERSC Calculations Provide Independent Confirmation of Global...
U.S. Department of Energy (DOE) all webpages (Extended Search)
Calculations Provide Independent Confirmation of Global Land Warming Since 1901 NERSC Calculations Provide Independent Confirmation of Global Land Warming Since 1901 September 9, ...
Interruption Cost Estimate Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
Cost Estimate (ICE) Calculator This calculator is a tool designed for electric reliability planners at utilities, government organizations or other entities that are...
Campus Carbon Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
Campus Carbon Calculator Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Campus Carbon Calculator AgencyCompany Organization: Clean Air-Cool Planet Phase: Create a...
China 2050 Pathways Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
2050 Pathways Calculator Jump to: navigation, search Tool Summary LAUNCH TOOL Name: China 2050 Pathways Calculator AgencyCompany Organization: China's Energy Research Institute...
USAID Carbon Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
Application ComplexityEase of Use: Not Available Website: www.afolucarbon.org Cost: Free Language: English USAID Carbon Calculator Screenshot Logo: USAID Carbon Calculator This...
Incorporating Weather Data into Energy Savings Calculations ...
Weather Data into Energy Savings Calculations Incorporating Weather Data into Energy Savings Calculations Better Buildings Residential Network Peer Exchange Call Series: ...
Calculating and Communicating Program Results | Department of...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Calculating and Communicating Program Results Better Buildings Neighborhood Program Data and Evaluation Peer Exchange Call: Calculating and Communicating Program Results, Call ...
Relativistic mean field calculations in neutron-rich nuclei
Gangopadhyay, G.; Bhattacharya, Madhubrata [Department of Physics, University of Calcutta, 92 Acharya Prafulla Chandra Road, Kolkata 700 009 (India); Roy, Subinit [Saha Institute of Nuclear Physics, Block AF, Sector 1, Kolkata- 700 064 (India)
2014-08-14
Relativistic mean field calculations have been employed to study neutron rich nuclei. The Lagrange's equations have been solved in the co-ordinate space. The effect of the continuum has been effectively taken into account through the method of resonant continuum. It is found that BCS approximation performs as well as a more involved Relativistic Continuum Hartree Bogoliubov approach. Calculations reveal the possibility of modification of magic numbers in neutron rich nuclei. Calculation for low energy proton scattering cross sections shows that the present approach reproduces the density in very light neutron rich nuclei.
Babcock, Kerry; Sidhu, Narinder
2010-02-15
Purpose: Due to limitations in computer memory and computation time, typical radiation therapy treatments are calculated with a voxel dimension on the order of several millimeters. The anatomy below this practical resolution is approximated as a homogeneous region uniform in atomic composition and density. The purpose of this article is to examine whether the exclusion of anatomic structure below the practical dose calculation resolution produces deviations in the resulting dose distributions. Methods: EGSnrc calculated dose distributions from the BRANCH lung model of Part I are compared and contrasted to dose distributions from a CT representation of the same BRANCH model for three different phases of the respiration cycle. Results: The exclusion of branching structures below a CT resolution of 1x1x2 mm{sup 3} resulted in a deviation in dose. The deviation in dose was as high as 14% but was localized around the branching structures. There was no significant variation in the dose deviation as a function of either field size or lung density. Conclusions: The exclusion of explicit branching structures of the lung in a CT representation creates localized deviations in dose. To ensure accurate dose calculations, CT resolution must be increased.
Calculate and Plot Complex Potential
Energy Science and Technology Software Center (OSTI)
1998-05-05
SOLUPLOT is a program designed to calculate and plot complex potential, pH diagrams and log oxygen activity, pH diagrams for aqueous chemical syatems, considering speciation of ligands, from free energy and thermodynamic activity data. These diagrams, commonly referred to as Eh-pH and ao2-pH diagrams, respectively, define areas of predominance in Eh-pH diagrams or ao2-pH space for chemical species of a chemical system at equilibrium. Over an area of predominance, one predominant species is at greatermore » activity than the other species of the system considered. The diagram axes, pH (a measure of hydrogen ion activity) and either Eh or log ao2 (measures of a tendency toward either oxidation or reduction) , are paremeters commonly applied in describing the chemistry of aqueous systems.« less
Molecular resonance phenomena. [Calculation of resonance widths
Hazi, A.U.
1980-01-01
It is attempted to show that the Stieltjes-moment-theory provides a practical and a reasonably accurate method for calculating the widths of molecular resonances. The method seems to possess a number of advantages for molecular applications, since it avoids the explicit construction of continuum wavefunctions. It is very simple to implement the technique numerically, because it requires only existing bound-state electronic structure codes. Through the use of configuration interaction techniques, many-electron correlation and polarization effects can be included in the description of both the resonance and the non-resonant background continuum. To illustrate the utility and the accuracy of the Stieltjes-moment-theory technique, used in conjunction with configuration interaction (CI) wave functions, recent applications to the /sup 1/..sigma../sub u/(1sigma/sub u/ 2sigma/sub g/) autoionizing resonance state of H/sub 2/ and the well known /sup 2/PI/sub g/ state of N/sub 2//sup -/ are discussed. The choices of the one-electron basis sets and the types of many-electron configurations appropriate for these two cases are described. Also, guidelines for the selection of the projection operators defining the resonant and non-resonant subspaces in the case of both Feshbach and shape-resonances are given. The numerical results indicate that the Stieltjes-moment-theory technique, which employs L/sup 2/ basis functions exclusively, produces as accurate resonance parameters as can be extracted from direct electron-molecule scattering calculations, provided approximately the same approximations are used to describe important physical effects such as target polarization. Furthermore the method provides sufficiently accurate fixed-nuclei electronic resonance parameters to be used in ab initio calculation of resonant vibrational excitation cross sections. (WHK)
Hydrogen Threshold Cost Calculation | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Threshold Cost Calculation Hydrogen Threshold Cost Calculation DOE Hydrogen Program Record number11007, Hydrogen Threshold Cost Calculation, documents the methodology and assumptions used to calculate that threshold cost. 11007_h2_threshold_costs.pdf (443.22 KB) More Documents & Publications DOE Hydrogen and Fuel Cells Program Record 11007: Hydrogen Threshold Cost Calculation Fuel Cell Technologies Program Overview: 2010 Annual Merit Review and Peer Evaluation Meeting Fuel Cell Technologies
St. Louis FUSRAP Lessons Learned
Eberlin, J.; Williams, D.; Mueller, D.
2003-02-26
The purpose of this paper is to present lessons learned from fours years' experience conducting Remedial Investigation and Remedial Action activities at the St. Louis Downtown Site (SLDS) under the Formerly Utilized Sites Remedial Action Program (FUSRAP). Many FUSRAP sites are experiencing challenges conducting Remedial Actions within forecasted volume and budget estimates. The St. Louis FUSRAP lessons learned provide insight to options for cost effective remediation at FUSRAP sites. The lessons learned are focused on project planning (budget and schedule), investigation, design, and construction.
RTU Comparison Calculator Enhancement Plan
Miller, James D.; Wang, Weimin; Katipamula, Srinivas
2014-03-31
Over the past two years, Department of Energy’s Building Technologies Office (BTO) has been investigating ways to increase the operating efficiency of the packaged rooftop units (RTUs) in the field. First, by issuing a challenge to the RTU manufactures to increase the integrated energy efficiency ratio (IEER) by 60% over the existing ASHRAE 90.1-2010 standard. Second, by evaluating the performance of an advanced RTU controller that reduces the energy consumption by over 40%. BTO has previously also funded development of a RTU comparison calculator (RTUCC). RTUCC is a web-based tool that provides the user a way to compare energy and cost savings for two units with different efficiencies. However, the RTUCC currently cannot compare savings associated with either the RTU Challenge unit or the advanced RTU controls retrofit. Therefore, BTO has asked PNNL to enhance the tool so building owners can compare energy and savings associated with this new class of products. This document provides the details of the enhancements that are required to support estimating energy savings from use of RTU challenge units or advanced controls on existing RTUs.
RTU Comparison Calculator Enhancement Plan
Miller, James D.; Wang, Weimin; Katipamula, Srinivas
2015-07-01
Over the past two years, Department of Energy’s Building Technologies Office (BTO) has been investigating ways to increase the operating efficiency of the packaged rooftop units (RTUs) in the field. First, by issuing a challenge to the RTU manufactures to increase the integrated energy efficiency ratio (IEER) by 60% over the existing ASHRAE 90.1-2010 standard. Second, by evaluating the performance of an advanced RTU controller that reduces the energy consumption by over 40%. BTO has previously also funded development of a RTU comparison calculator (RTUCC). RTUCC is a web-based tool that provides the user a way to compare energy and cost savings for two units with different efficiencies. However, the RTUCC currently cannot compare savings associated with either the RTU Challenge unit or the advanced RTU controls retrofit. Therefore, BTO has asked PNNL to enhance the tool so building owners can compare energy and savings associated with this new class of products. This document provides the details of the enhancements that are required to support estimating energy savings from use of RTU challenge units or advanced controls on existing RTUs.
Directives, Delegations, and Requirements [Office of Management (MA)]
1997-03-28
It is a fundamental human characteristic that a person engaged in a repetitive task will improve his performance over time. If data are gathered on this phenomenon, a curve representing a decrease in effort per unit for repetitive operations can be developed. This phenomenon is real and has a specific application in cost analysis, cost estimating, or profitability studies related to the examination of future costs and confidence levels in an analysis. This chapter discusses the development and application of the learning curve.
Sensitivity analysis of coupled criticality calculations
Perko, Z.; Kloosterman, J. L.; Lathouwers, D.
2012-07-01
Perturbation theory based sensitivity analysis is a vital part of todays' nuclear reactor design. This paper presents an extension of standard techniques to examine coupled criticality problems with mutual feedback between neutronics and an augmenting system (for example thermal-hydraulics). The proposed procedure uses a neutronic and an augmenting adjoint function to efficiently calculate the first order change in responses of interest due to variations of the parameters describing the coupled problem. The effect of the perturbations is considered in two different ways in our study: either a change is allowed in the power level while maintaining criticality (power perturbation) or a change is allowed in the eigenvalue while the power is constrained (eigenvalue perturbation). The calculated response can be the change in the power level, the reactivity worth of the perturbation, or the change in any functional of the flux, the augmenting dependent variables and the input parameters. To obtain power- and criticality-constrained sensitivities power- and k-reset procedures can be applied yielding identical results. Both the theoretical background and an application to a one dimensional slab problem are presented, along with an iterative procedure to compute the necessary adjoint functions using the neutronics and the augmenting codes separately, thus eliminating the need of developing new programs to solve the coupled adjoint problem. (authors)
Numerical calculation of the ion polarization in MEIC
Derbenev, Yaroslav; Lin, Fanglei; Morozov, Vasiliy; Zhang, Yuhong; Kondratenko, Anatoliy; Kondratenko, M A; Filatov, Yury
2015-09-01
Ion polarization in the Medium-energy Electron-Ion Collider (MEIC) is controlled by means of universal 3D spin rotators designed on the basis of "weak" solenoids. We use numerical calculations to demonstrate that the 3D rotators have negligible effect on the orbital properties of the ring. We present calculations of the polarization dynamics along the collider's orbit for both longitudinal and transverse polarization directions at a beam interaction point. We calculate the degree of depolarization due to the longitudinal and transverse beam emittances in case when the zero-integer spin resonance is compensated.
Relativistic calculations of isotope shifts in highly charged ions
Tupitsyn, I.I.; Shabaev, V.M.; Crespo Lopez-Urrutia, J.R.; Soria Orts, R.; Ullrich, J.; Draganic, I.
2003-08-01
The isotope shifts of forbidden transitions in Be- and B-like argon ions are calculated. It is shown that only using the relativistic recoil operator can provide a proper evaluation of the mass isotope shift, which strongly dominates over the field isotope shift for the ions under consideration. Comparing the isotope shifts calculated with the current experimental uncertainties indicates very good perspectives for a first test of the relativistic theory of the recoil effect in middle-Z ions.
Point kinetics calculations with fully coupled thermal fluids reactivity feedback
Zhang, H.; Zou, L.; Andrs, D.; Zhao, H.; Martineau, R.
2013-07-01
The point kinetics model has been widely used in the analysis of the transient behavior of a nuclear reactor. In the traditional nuclear reactor system safety analysis codes such as RELAP5, the reactivity feedback effects are calculated in a loosely coupled fashion through operator splitting approach. This paper discusses the point kinetics calculations with the fully coupled thermal fluids and fuel temperature feedback implemented into the RELAP-7 code currently being developed with the MOOSE framework. (authors)
Learning from Semantic Interactions
U.S. Department of Energy (DOE) all webpages (Extended Search)
Services » Learning and Workforce Development Learning and Workforce Development Learning Learn about our learning and development planning, mandatory training compliance reporting, and professional skills and technical training. Workforce Development Find links to services that we provide to support our DOE employees through our corporate assessment, evaluation, organizational development and leadership development. Browse by Role Search for tools, information, and programs specific to your
Ab Initio Calculation of the Hoyle State
Epelbaum, Evgeny; Krebs, Hermann; Lee, Dean; Meissner, Ulf-G.
2011-05-13
The Hoyle state plays a crucial role in the helium burning of stars heavier than our Sun and in the production of carbon and other elements necessary for life. This excited state of the carbon-12 nucleus was postulated by Hoyle as a necessary ingredient for the fusion of three alpha particles to produce carbon at stellar temperatures. Although the Hoyle state was seen experimentally more than a half century ago nuclear theorists have not yet uncovered the nature of this state from first principles. In this Letter we report the first ab initio calculation of the low-lying states of carbon-12 using supercomputer lattice simulations and a theoretical framework known as effective field theory. In addition to the ground state and excited spin-2 state, we find a resonance at -85(3) MeV with all of the properties of the Hoyle state and in agreement with the experimentally observed energy.
Building Technologies Office: 179D DOE Calculator
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
179D DOE Calculator EERE Building Technologies Office 179D DOE Calculator Printable Version Bookmark and Share What is the 179D federal tax deduction? Section 179D of the...
SW New Mexico BHT geothermal gradient calculations
DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]
Shari Kelley
2015-07-24
This file contains a compilation of BHT data from oil wells in southwestern New Mexico. Surface temperature is calculated using the collar elevation. An estimate of geothermal gradient is calculated using the estimated surface temperature and the uncorrected BHT data.
Relativistic Thomson Scatter from Factor Calculation
Energy Science and Technology Software Center (OSTI)
2009-11-01
The purpose of this program is calculate the fully relativistic Thomson scatter from factor in unmagnetized plasmas. Such calculations are compared to experimental diagnoses of plasmas at such facilities as the Jupiter laser facility here a LLNL.
Webtrends Archives by Fiscal Year — Calculators
Office of Energy Efficiency and Renewable Energy (EERE)
From the EERE Web Statistics Archive: Corporate sites, Webtrends archive for the Calculators site for fiscal year 2011.
Quantum transport calculations using periodic boundaryconditions
Wang, Lin-Wang
2004-06-15
An efficient new method is presented to calculate the quantum transports using periodic boundary conditions. This method allows the use of conventional ground state ab initio programs without big changes. The computational effort is only a few times of a normal groundstate calculations, thus is makes accurate quantum transport calculations for large systems possible.
Calculating nonlocal optical properties of structures with arbitrary shape.
McMahon, J. M.; Gray, S. K.; Schatz, G. C.; Northwestern Univ.
2010-07-16
In a recent Letter [J. M. McMahon, S. K. Gray, and G. C. Schatz, Phys. Rev. Lett. 103, 097403 (2009)], we outlined a computational method to calculate the optical properties of structures with a spatially nonlocal dielectric function. In this paper, we detail the full method and verify it against analytical results for cylindrical nanowires. Then, as examples of our method, we calculate the optical properties of Au nanostructures in one, two, and three dimensions. We first calculate the transmission, reflection, and absorption spectra of thin films. Because of their simplicity, these systems demonstrate clearly the longitudinal (or volume) plasmons characteristic of nonlocal effects, which result in anomalous absorption and plasmon blueshifting. We then study the optical properties of spherical nanoparticles, which also exhibit such nonlocal effects. Finally, we compare the maximum and average electric field enhancements around nanowires of various shapes to local theory predictions. We demonstrate that when nonlocal effects are included, significant decreases in such properties can occur.
FUEL HANDLING FACILITY CRITICALITY SAFETY CALCULATIONS
C.E. Sanders
2005-06-30
The purpose of this design calculation is to perform a criticality evaluation of the Fuel Handling Facility (FHF) and the operations and processes performed therein. The current intent of the FHF is to receive transportation casks whose contents will be unloaded and transferred to waste packages (WP) or MGR Specific Casks (MSC) in the fuel transfer bays. Further, the WPs will also be prepared in the FHF for transfer to the sub-surface facility (for disposal). The MSCs will be transferred to the Aging Facility for storage. The criticality evaluation of the FHF features the following: (I) Consider the types of waste to be received in the FHF as specified below: (1) Uncanistered commercial spent nuclear fuel (CSNF); (2) Canistered CSNF (with the exception of horizontal dual-purpose canister (DPC) and/or multi-purpose canisters (MPCs)); (3) Navy canistered SNF (long and short); (4) Department of Energy (DOE) canistered high-level waste (HLW); and (5) DOE canistered SNF (with the exception of MCOs). (II) Evaluate the criticality analyses previously performed for the existing Nuclear Regulatory Commission (NRC)-certified transportation casks (under 10 CFR 71) to be received in the FHF to ensure that these analyses address all FHF conditions including normal operations, and Category 1 and 2 event sequences. (III) Evaluate FHF criticality conditions resulting from various Category 1 and 2 event sequences. Note that there are currently no Category 1 and 2 event sequences identified for FHF. Consequently, potential hazards from a criticality point of view will be considered as identified in the ''Internal Hazards Analysis for License Application'' document (BSC 2004c, Section 6.6.4). (IV) Assess effects of potential moderator intrusion into the fuel transfer bay for defense in depth. The SNF/HLW waste transfer activity (i.e., assembly and canister transfer) that is being carried out in the FHF has been classified as safety category in the ''Q-list'' (BSC 2003, p. A-6
CUFR Tree Carbon Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
Desktop Application Website: www.fs.fed.usccrctopicsurban-forestsctcc Cost: Free Language: English References: CUFR Tree Carbon Calculator1 Overview "The CUFR Tree Carbon...
Distributed Energy Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
ibutedenergycalculator.com OpenEI Keyword(s): Challenge Generated, Green Button Apps Language: English References: Apps for Energy1 The Distributed Energy Calculator allows you...
Photovoltaics Economic Calculator (United States) | Open Energy...
Open Energy Information (Open El) [EERE & EIA]
(United States) Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Photovoltaics Economic Calculator (United States) Focus Area: Solar Topics: System & Application...
Design Calculations for NIF Convergent Ablator Experiments. ...
Office of Scientific and Technical Information (OSTI)
Journal Article: Design Calculations for NIF Convergent Ablator Experiments. Citation ... DOE Contract Number: DE-AC04-94AL85000 Resource Type: Journal Article Resource Relation: ...
Calculating Atomic Number Densities for Uranium
Energy Science and Technology Software Center (OSTI)
1993-01-01
Provides method to calculate atomic number densities of selected uranium compounds and hydrogenous moderators for use in nuclear criticality safety analyses at gaseous diffusion uranium enrichment facilities.
Evaluation Of Chemical Geothermometers For Calculating Reservoir...
Open Energy Information (Open El) [EERE & EIA]
Geothermometers For Calculating Reservoir Temperatures At Nevada Geothermal Power Plants Jump to: navigation, search OpenEI Reference LibraryAdd to library Conference Paper:...
A Computer Program For Speciation Calculation.
Energy Science and Technology Software Center (OSTI)
1990-11-21
Version: 00 WHATIF-AQ is part of a family of programs for calculations of geochemistry in the near-field of radioactive waste with temperature gradients.
Urban Transportation Emission Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
Calculator (UTEC) is a user-friendly tool for estimating annual emissions from personal, commercial, and public transit vehicles. It estimates greenhouse gas (GHG) and...
Incorporating Weather Data into Energy Savings Calculations
Better Buildings Residential Network Peer Exchange Call Series: Incorporating Weather Data into Energy Savings Calculations, Call Slides and Discussion Summary, February 26, 2015.
Theoretical calculating the thermodynamic properties of solid...
Office of Scientific and Technical Information (OSTI)
calculations, a theoretical screening methodology to identify the most promising COsub ... Such methodology not only can be used to search for good candidates from existing database ...
Cool Roof Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
TOOL Name: Cool Roof Calculator AgencyCompany Organization: Oak Ridge National Laboratory Sector: Energy Focus Area: Buildings, Energy Efficiency Resource Type: Online...
DOE Lessons Learned Information Services Catches the Eye of Corporations and Educational Institutions
PVWatts (R) Calculator India (Fact Sheet)
Not Available
2014-01-01
The PVWatts (R) Calculator for India was released by the National Renewable Energy Laboratory in 2013. The online tool estimates electricity production and the monetary value of that production of grid-connected roof- or ground-mounted crystalline silicon photovoltaics systems based on a few simple inputs. This factsheet provides a broad overview of the PVWatts (R) Calculator for India.
Energy Science and Technology Software Center (OSTI)
2002-08-19
Utitlity tariffs vary significantly from utility to utility. Each utility has its own rates and sets of rules by which bills are calculated. The Bill Calculator reconstructs the tariff based on these rules, stored in data tables, and access the appropriate charges for a given energy consumption and demand. The software reconstructs the tariff logic from the rules stored in data tables. Changes are tallied as the logic is reconstructed. This is essentially an accountingmore » program. The main limitation is on the time to search for each tariff element. It is currently on O(N) search. Also, since the Bill calculator first stores all tariffs in an array and then reads the array to reconstruct a specific tariff, the memory limitatins of a particular system would limit the number of tariffs that could be handled. This tool allows a user to calculate a bill from any sampled utility without prior knowledge of the tariff logic or structure. The peculiarities of the tariff logic are stored in data tables and manged by the Bill Calculator software. This version of the software is implemented as a VB module that operates within Microsoft Excel. Input data tables are stored in Excel worksheets. In this version the Bill Calculator functions can be assessed through Excel as user defined worksheet functions. Bill Calculator can calculate approximately 50,000 bills in less than 30 minutes.« less
Air ingression calculations for selected plant transients using MELCOR
Kmetyk, L.N.
1994-01-01
Two sets of MELCOR calculations have been completed studying the effects of air ingression on the consequences of various severe accident scenarios. One set of calculations analyzed a station blackout with surge line failure prior to vessel breach, starting from nominal operating conditions; the other set of calculations analyzed a station blackout occurring during shutdown (refueling) conditions. Both sets of analyses were for the Surry plant, a three-loop Westinghouse PWR. For both accident scenarios, a basecase calculation was done, and then repeated with air ingression from containment into the core region following core degradation and vessel failure. In addition to the two sets of analyses done for this program, a similar air-ingression sensitivity study was done as part of a low-power/shutdown PRA, with results summarized here; that PRA study also analyzed a station blackout occurring during shutdown (refueling) conditions, but for the Grand Gulf plant, a BWR/6 with Mark III containment. These studies help quantify the amount of air that would have to enter the core region to have a significant impact on the severe accident scenario, and demonstrate that one effect, of air ingression is substantial enhancement of ruthenium release. These calculations also show that, while the core clad temperatures rise more quickly due to oxidation with air rather than steam, the core also degrades and relocates more quickly, so that no sustained, enhanced core heatup is predicted to occur with air ingression.
Unimolecular decomposition of methyltrichlorosilane: RRKM calculations
Osterheld, T.H.; Allendorf, M.D.; Melius, C.F.
1993-06-01
Based on reaction thermochemistry and estimates of Arrhenius A-factors, it is expected that Si-C bond cleavage, C-H bond cleavage, and HCl elimination will be the primary channels for the unimolecular decomposition of methyltrichlorosilane. Using RRKM theory, we calculated rate constants for these three reactions. The calculations support the conclusion that these three reactions are the major decomposition pathways. Rate constants for each reaction were calculated in the high-pressure limit (800--1500 K) and in the falloff regime (1300--1500 K) for bath gases of both helium and hydrogen. These calculations thus provide branching fractions as well as decomposition rates. We also calculated bimolecular rate constants for the overall decomposition in the low-pressure limit. Interesting and surprising kinetic behavior of this system and the individual reactions is discussed. The reactivity of this chlorinated organosilane is compared to that of other organosilanes.
Quantum Monte Carlo Calculations Applied to Magnetic Molecules
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
Field observations and lessons learned
Nielsen, Joh B
2010-01-01
This presentation outlines observations and lessons learned from the Megaports program. It provides: (1) details of field and technical observations collected during LANL field activities at ports around the world and details of observations collected during radiation detections system testing at Los Alamos National Laboratory; (2) provides suggestions for improvement and efficiency; and (3) discusses possible program execution changes for more effective operations.
Reliability of initial-value MHD calculations of tokamak disruptions
Hicks, H.R.; Carreras, B.A.; Garcia, L.; Holmes, J.A.
1984-06-01
We have proposed the nonlinear coupling of resistive tearing modes as the mechanism for some tokamak disruptions. This is based primarily on initial-value resistive magnetohydrodynamic calculations performed with a finite-difference grid in minor radius and Fourier series expansion in the poloidal and toroidal angles. The calculations show that, for certain q profiles, the nonlinear interaction of tearing modes of different helicities leads to the rapid destabilization of other modes. The resulting effects and the time scale are consistent with the tokamak disruption.
SUBJECT: CALCULATION OF JOB CREATION THROUGH RECOVERY ACT FUNDING
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
WEATHERIZATION PROGRAM NOTICE 10-14A STATE ENERGY PROGRAM NOTICE 10-07A EECBG PROGRAM NOTICE 10-08A EFFECTIVE DATE: September 29, 2010 SUBJECT: CALCULATION OF JOB CREATION THROUGH DOE RECOVERY ACT FUNDING REFERENCE: OMB Memorandum M-10-08 Updated Guidance on the American Recovery and Reinvestment Act - Data Quality, Non-Reporting Recipients, and Reporting of Job Estimates, December 18, 2009. 1.0 PURPOSE: Provides additional guidance to grantees on the methodology for calculating jobs created and
Learning Center | Argonne National Laboratory
U.S. Department of Energy (DOE) all webpages (Extended Search)
Argonne Learning Center The Argonne Learning Center contains four student research laboratories, three learning classrooms and a historic 1960's control room facility where...
High-Tech Collaboration Radioactive Learning
U.S. Department of Energy (DOE) all webpages (Extended Search)
... Born from that effort was the Learning as Leadership (LaL) program - a three-tiered ... a challenge to the energy program in terms of finding cost- effective ways to save energy. ...
Lessons learned in organizing for performance
Long, R.L.
1993-12-31
Lessons learned from the Three Mile Island accident are described. The effectiveness of the General Public Utilities Corporation in the decontamination/support issues and restart of the three mile unit-1 reactor, is discussed.
Calculates Angular Quadrature Weights and Cosines.
Energy Science and Technology Software Center (OSTI)
1988-02-18
DSNQUAD calculates the angular quadrature weights and cosines for use in CCC-254/ANISN-ORNL. The subroutines in DSNQUAD were lifted from the XSDRN-PM code, which is supplied with the CCC-475/ SCALIAS-77 package.
Historical river flow rates for dose calculations
Carlton, W.H.
1991-06-10
Annual average river flow rates are required input to the LADTAP Computer Code for calculating offsite doses from liquid releases of radioactive materials to the Savannah River. The source of information on annual river flow rates used in dose calculations varies, depending on whether calculations are for retrospective releases or prospective releases. Examples of these types of releases are: Retrospective - releases from routine operations (annual environmental reports) and short term release incidents that have occurred. Prospective - releases that might be expected in the future from routine or abnormal operation of existing or new facilities (EIS`s, EID`S, SAR`S, etc.). This memorandum provides historical flow rates at the downstream gauging station at Highway 301 for use in retrospective dose calculations and derives flow rate data for the Beaufort-Jasper and Port Wentworth water treatment plants.
Fast optimization and dose calculation in scanned ion beam therapy
Hild, S.; Graeff, C.; Trautmann, J.; Kraemer, M.; Zink, K.; Durante, M.; Bert, C.
2014-07-15
Purpose: Particle therapy (PT) has advantages over photon irradiation on static tumors. An increased biological effectiveness and active target conformal dose shaping are strong arguments for PT. However, the sensitivity to changes of internal geometry complicates the use of PT for moving organs. In case of interfractionally moving objects adaptive radiotherapy (ART) concepts known from intensity modulated radiotherapy (IMRT) can be adopted for PT treatments. One ART strategy is to optimize a new treatment plan based on daily image data directly before a radiation fraction is delivered [treatment replanning (TRP)]. Optimizing treatment plans for PT using a scanned beam is a time consuming problem especially for particles other than protons where the biological effective dose has to be calculated. For the purpose of TRP, fast optimization and fast dose calculation have been implemented into the GSI in-house treatment planning system (TPS) TRiP98. Methods: This work reports about the outcome of a code analysis that resulted in optimization of the calculation processes as well as implementation of routines supporting parallel execution of the code. To benchmark the new features, the calculation time for therapy treatment planning has been studied. Results: Compared to the original version of the TPS, calculation times for treatment planning (optimization and dose calculation) have been improved by a factor of 10 with code optimization. The parallelization of the TPS resulted in a speedup factor of 12 and 5.5 for the original version and the code optimized version, respectively. Hence the total speedup of the new implementation of the authors' TPS yielded speedup factors up to 55. Conclusions: The improved TPS is capable of completing treatment planning for ion beam therapy of a prostate irradiation considering organs at risk in this has been overseen in the review process. Also see below 6 min.
Reportable Quantity-Calculator | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Reportable Quantity-Calculator Reportable Quantity-Calculator Any time a hazardous substance as defined under the Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA or more commonly known as Superfund) is released to the environment, and if that release exceeds its reportable quantity (RQ) within a 24-hour period, then the release must be reported to the Environmental Protection Agency's National Response Center. To assist the field in determining if any release of a
First principle thousand atom quantum dot calculations
Wang, Lin-Wang; Li, Jingbo
2004-03-30
A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000 fold speed-up compared to direct first principle methods with a cost of eigen energy error of about 20 meV. The calculated quantum dot band gaps are parametrized for future references.
Reliable Viscosity Calculation from Equilibrium Molecular Dynamics
U.S. Department of Energy (DOE) all webpages (Extended Search)
Simulations: A Time Decomposition Method - Joint Center for Energy Storage Research July 7, 2015, Research Highlights Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method Schematic demonstration of the time decomposition method Scientific Achievement An equilibrium molecular dynamics-based computational method is developed and tested for the reliable calculation of viscosity. Significance and Impact Viscosity is one of the key properties
Minimum Day Time Load Calculation and Screening
U.S. Department of Energy (DOE) all webpages (Extended Search)
Minimum Daytime Load Calculation and Screening Page 1 of 30 Kristen Ardani, Dora Nakfuji, Anthony Hong, and Babak Enayati Page 1 of 30 [Speaker: Kristen Ardani] Cover Slide: Thank you everyone for joining us today for our DG interconnection collaborative informational webinar. Today we are going to talk about minimum day time load calculation and screening procedures and their role in the distributed PV interconnection process. We're going to hear from Babak Enayati of the Massachusetts
Dipping of terms in atomic calculations
Zelichenko, V.M.; Samsonov, B.F.; Nyavro, A.V.
1983-11-01
The paper discusses the orthogonality conditions for calculations in the single-configuration approximation of the autoionization states 1s2s/sup 2/ and 2s/sup 2/ in Li and He/sup -/ and He and He/sup -/, respectively. The necessity is demonstrated of considering the conditions of orthogonality of the complete wave functions of these configurations to the wave functions of the corresponding continuous spectrum in the calculation of energy by means of the variational method.
User`s manual for GILDA: An infinite lattice diffusion theory calculation
Le, T.T.
1991-11-01
GILDA is a static two-dimensional diffusion theory code that performs either buckling (B{sup 2}) or k-effective (k{sub eff}) calculations for an infinite hexagonal lattice which is constructed by repeating identical seven-cell zones (one cell is one or seven identical homogenized hexes). GILDA was written by J. W. Stewart in 1973. This user`s manual is intended to provide all of the information necessary to set up and execute a GILDA calculation and to interpret the output results. It is assumed that the user is familiar with the computer (VAX/VMS or IBM/MVS) and the JOSHUA system database on which the code is implemented. Users who are not familiar with the JOSHUA database are advised to consult additional references to understand the structure of JOSHUA records and data sets before turning to section 4 of this manual. Sections 2 and 3 of this manual serve as a theory document in which the basic diffusion theory and the numerical approximations behind the code are described. Section 4 describes the functions of the program`s subroutines. Section 5 describes the input data and tutors the user how to set up a problem. Section 6 describes the output results and the error messages which may be encountered during execution. Users who only wish to learn how to run the code without understanding the theory can start from section 4 and use sections 2 and 3 as references. Finally, the VAX/VMS and the IBM execution command files together with sample input records are provided in the appendices at the end of this manual.
Physics Informed Machine Learning
U.S. Department of Energy (DOE) all webpages (Extended Search)
Physics Informed Machine Learning Physics Informed Machine Learning WHEN: Jan 19, 2016 8:00 AM - Jan 22, 2016 4:00 PM WHERE: Inn at Loretto, Santa Fe CATEGORY: Science TYPE:...
Benchmarking kinetic calculations of resistive wall mode stability
Berkery, J. W.; Sabbagh, S. A.; Liu, Y. Q.; Betti, R.
2014-05-15
Validating the calculations of kinetic resistive wall mode (RWM) stability is important for confidently predicting RWM stable operating regions in ITER and other high performance tokamaks for disruption avoidance. Benchmarking the calculations of the Magnetohydrodynamic Resistive SpectrumKinetic (MARS-K) [Y. Liu et al., Phys. Plasmas 15, 112503 (2008)], Modification to Ideal Stability by Kinetic effects (MISK) [B. Hu et al., Phys. Plasmas 12, 057301 (2005)], and Perturbed Equilibrium Nonambipolar Transport (PENT) [N. Logan et al., Phys. Plasmas 20, 122507 (2013)] codes for two Solov'ev analytical equilibria and a projected ITER equilibrium has demonstrated good agreement between the codes. The important particle frequencies, the frequency resonance energy integral in which they are used, the marginally stable eigenfunctions, perturbed Lagrangians, and fluid growth rates are all generally consistent between the codes. The most important kinetic effect at low rotation is the resonance between the mode rotation and the trapped thermal particle's precession drift, and MARS-K, MISK, and PENT show good agreement in this term. The different ways the rational surface contribution was treated historically in the codes is identified as a source of disagreement in the bounce and transit resonance terms at higher plasma rotation. Calculations from all of the codes support the present understanding that RWM stability can be increased by kinetic effects at low rotation through precession drift resonance and at high rotation by bounce and transit resonances, while intermediate rotation can remain susceptible to instability. The applicability of benchmarked kinetic stability calculations to experimental results is demonstrated by the prediction of MISK calculations of near marginal growth rates for experimental marginal stability points from the National Spherical Torus Experiment (NSTX) [M. Ono et al., Nucl. Fusion 40, 557 (2000)].
Physics Informed Machine Learning
U.S. Department of Energy (DOE) all webpages (Extended Search)
Physics Informed Machine Learning Physics Informed Machine Learning WHEN: Jan 19, 2016 8:00 AM - Jan 22, 2016 4:00 PM WHERE: Inn at Loretto, Santa Fe CATEGORY: Science TYPE: Conference INTERNAL: Calendar Login Event Description A revolution in statistics and machine learning (ML) is underway. Modern algorithms can now learn high level abstractions via hierarchical models, leading to breakthrough accuracies in benchmarks for computer vision, language, etc. Underlying these advances is a strong
DRY TRANSFER FACILITY CRITICALITY SAFETY CALCULATIONS
C.E. Sanders
2005-05-17
This design calculation updates the previous criticality evaluation for the fuel handling, transfer, and staging operations to be performed in the Dry Transfer Facility (DTF) including the remediation area. The purpose of the calculation is to demonstrate that operations performed in the DTF and RF meet the nuclear criticality safety design criteria specified in the ''Project Design Criteria (PDC) Document'' (BSC 2004 [DIRS 171599], Section 4.9.2.2), the nuclear facility safety requirement in ''Project Requirements Document'' (Canori and Leitner 2003 [DIRS 166275], p. 4-206), the functional/operational nuclear safety requirement in the ''Project Functional and Operational Requirements'' document (Curry 2004 [DIRS 170557], p. 75), and the functional nuclear criticality safety requirements described in the ''Dry Transfer Facility Description Document'' (BSC 2005 [DIRS 173737], p. 3-8). A description of the changes is as follows: (1) Update the supporting calculations for the various Category 1 and 2 event sequences as identified in the ''Categorization of Event Sequences for License Application'' (BSC 2005 [DIRS 171429], Section 7). (2) Update the criticality safety calculations for the DTF staging racks and the remediation pool to reflect the current design. This design calculation focuses on commercial spent nuclear fuel (SNF) assemblies, i.e., pressurized water reactor (PWR) and boiling water reactor (BWR) SNF. U.S. Department of Energy (DOE) Environmental Management (EM) owned SNF is evaluated in depth in the ''Canister Handling Facility Criticality Safety Calculations'' (BSC 2005 [DIRS 173284]) and is also applicable to DTF operations. Further, the design and safety analyses of the naval SNF canisters are the responsibility of the U.S. Department of the Navy (Naval Nuclear Propulsion Program) and will not be included in this document. Also, note that the results for the Monitored Geologic Repository (MGR) Site specific Cask (MSC) calculations are limited to the
Charged-particle calculations using Boltzmann transport methods
Hoffman, T.J.; Dodds, H.L. Jr.; Robinson, M.T.; Holmes, D.K.
1981-01-01
Several aspects of radiation damage effects in fusion reactor neutron and ion irradiation environments are amenable to treatment by transport theory methods. In this paper, multigroup transport techniques are developed for the calculation of charged particle range distributions, reflection coefficients, and sputtering yields. The Boltzmann transport approach can be implemented, with minor changes, in standard neutral particle computer codes. With the multigroup discrete ordinates code, ANISN, determination of ion and target atom distributions as functions of position, energy, and direction can be obtained without the stochastic error associated with atomistic computer codes such as MARLOWE and TRIM. With the multigroup Monte Carlo code, MORSE, charged particle effects can be obtained for problems associated with very complex geometries. Results are presented for several charged particle problems. Good agreement is obtained between quantities calculated with the multigroup approach and those obtained experimentally or by atomistic computer codes.
Native defects in Tl6SI4: Density functional calculations
Shi, Hongliang; Du, Mao -Hua
2015-05-05
In this study, Tl6SI4 is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl6SI4. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl6SI4. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl6SI4 gives rise to enhanced Born effective charges andmore » large static dielectric constant, which provides effective screening of charged defects and impurities.« less
A Program for Calculating Radiation Dose Rates.
Energy Science and Technology Software Center (OSTI)
1986-01-27
Version 00 SMART calculates radiation dose rate at the center of the outer cask surface. It can be applied to determine the radiation dose rate on each cask if source conditions, characteristic function, and material conditions in the bottle regions are given. MANYCASK calculates radiation dose rate distribution in a space surrounded by many casks. If the dose rate on each cask surface can be measured, MANYCASK can be applied to predict dose spatial dosemore » rate distribution for any case of cask configuration.« less
Radiological Dose Calculations for Fusion Facilities
Michael L. Abbott; Lee C. Cadwallader; David A. Petti
2003-04-01
This report summarizes the results and rationale for radiological dose calculations for the maximally exposed individual during fusion accident conditions. Early doses per unit activity (Sieverts per TeraBecquerel) are given for 535 magnetic fusion isotopes of interest for several release scenarios. These data can be used for accident assessment calculations to determine if the accident consequences exceed Nuclear Regulatory Commission and Department of Energy evaluation guides. A generalized yearly dose estimate for routine releases, based on 1 Terabecquerel unit releases per radionuclide, has also been performed using averaged site parameters and assumed populations. These routine release data are useful for assessing designs against US Environmental Protection Agency yearly release limits.
Calculations of pair production by Monte Carlo methods
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.
A Self-Consistent Approach for Calculating the Effective Hydraulic...
Office of Scientific and Technical Information (OSTI)
Pek's (1995) results for a 2D case. less Authors: Pozdniakov, Sergey ; Tsang, Chin-Fu Publication Date: 2004-01-02 OSTI Identifier: 835818 Report Number(s): LBNL--55620 R&D ...
X-ray Attenuation and Absorption Calculations.
Energy Science and Technology Software Center (OSTI)
1988-02-25
This point-source, polychromatic, discrete energy X-ray transport and energy deposition code system calculates first-order spectral estimates of X-ray energy transmission through slab materials and the associated spectrum of energy absorbed by the material.
MEAM interatomic force calculation subroutine for LAMMPS
Energy Science and Technology Software Center (OSTI)
2010-10-25
Interatomic force and energy calculation subroutine tobe used with the molecular dynamics simulation code LAMMPS (Ref a.). The code evaluates the total energy and atomic forces (energy gradient) according to cubic spine-based variant (Ref b.) of the Modified Embedded Atom Method (MEAM).
Code System to Calculate Correlation & Regression Coefficients.
Energy Science and Technology Software Center (OSTI)
1999-11-23
Version 00 PCC/SRC is designed for use in conjunction with sensitivity analyses of complex computer models. PCC/SRC calculates the partial correlation coefficients (PCC) and the standardized regression coefficients (SRC) from the multivariate input to, and output from, a computer model.
Calculated fission properties of the heaviest elements
Moeller, P.; Nix, J.R.; Swiatecki, W.J.
1986-09-01
A quantitative calculation is presented that shows where high-kinetic-energy symmetric fission occurs and why it is associated with a sudden and large decrease in fission half-lives. The study is based on calculations of potential-energy surfaces in the macroscopic-microscopic model and a semi-empirical model for the nuclear inertia. For the macroscopic part a Yukawa-plus-exponential model is used and for the microscopic part a folded-Yukawa single-particle potential is used. The three-quadratic-surface parameterization generates shapes for which the potential-energy surfaces are calculated. The use of this parameterization and the use of the finite-range macroscopic model allows for the study of two touching spheres and similar shapes. The results of the calculations in terms of potential-energy surfaces and fission half-lives are presented for heavy even nuclei. The surfaces are displayed in the form of contour diagrams as functions of two moments of the shape. 53 refs., 15 figs., 1 tab.
Calculation of Kinetics Parameters for the NBSR
Hanson A. L.; Diamond D.
2012-03-06
The delayed neutron fraction and prompt neutron lifetime have been calculated at different times in the fuel cycle for the NBSR when fueled with both high-enriched uranium (HEU) and low-enriched uranium (LEU) fuel. The best-estimate values for both the delayed neutron fraction and the prompt neutron lifetime are the result of calculations using MCNP5-1.60 with the most recent ENDFB-VII evaluations. The best-estimate values for the total delayed neutron fraction from fission products are 0.00665 and 0.00661 for the HEU fueled core at startup and end-of-cycle, respectively. For the LEU fuel the best estimate values are 0.00650 and 0.00648 at startup and end-of-cycle, respectively. The present recommendations for the delayed neutron fractions from fission products are smaller than the value reported previously of 0.00726 for the HEU fuel. The best-estimate values for the contribution from photoneutrons will remain as 0.000316, independent of the fuel or time in the cycle.The values of the prompt neutron lifetime as calculated with MCNP5-1.60 are compared to values calculated with two other independent methods and the results are in reasonable agreement with each other. The recommended, conservative values of the neutron lifetime for the HEU fuel are 650 {micro}s and 750 {micro}s for the startup and end-of-cycle conditions, respectively. For LEU fuel the recommended, conservative values are 600 {micro}s and 700 {micro}s for the startup and end-of-cycle conditions, respectively. In all three calculations, the prompt neutron lifetime was determined to be longer for the end-of-cycle equilibrium condition when compared to the startup condition. The results of the three analyses were in agreement that the LEU fuel will exhibit a shorter prompt neutron lifetime when compared to the HEU fuel.
CANISTER HANDLING FACILITY CRITICALITY SAFETY CALCULATIONS
C.E. Sanders
2005-04-07
This design calculation revises and updates the previous criticality evaluation for the canister handling, transfer and staging operations to be performed in the Canister Handling Facility (CHF) documented in BSC [Bechtel SAIC Company] 2004 [DIRS 167614]. The purpose of the calculation is to demonstrate that the handling operations of canisters performed in the CHF meet the nuclear criticality safety design criteria specified in the ''Project Design Criteria (PDC) Document'' (BSC 2004 [DIRS 171599], Section 4.9.2.2), the nuclear facility safety requirement in ''Project Requirements Document'' (Canori and Leitner 2003 [DIRS 166275], p. 4-206), the functional/operational nuclear safety requirement in the ''Project Functional and Operational Requirements'' document (Curry 2004 [DIRS 170557], p. 75), and the functional nuclear criticality safety requirements described in the ''Canister Handling Facility Description Document'' (BSC 2004 [DIRS 168992], Sections 3.1.1.3.4.13 and 3.2.3). Specific scope of work contained in this activity consists of updating the Category 1 and 2 event sequence evaluations as identified in the ''Categorization of Event Sequences for License Application'' (BSC 2004 [DIRS 167268], Section 7). The CHF is limited in throughput capacity to handling sealed U.S. Department of Energy (DOE) spent nuclear fuel (SNF) and high-level radioactive waste (HLW) canisters, defense high-level radioactive waste (DHLW), naval canisters, multicanister overpacks (MCOs), vertical dual-purpose canisters (DPCs), and multipurpose canisters (MPCs) (if and when they become available) (BSC 2004 [DIRS 168992], p. 1-1). It should be noted that the design and safety analyses of the naval canisters are the responsibility of the U.S. Department of the Navy (Naval Nuclear Propulsion Program) and will not be included in this document. In addition, this calculation is valid for the current design of the CHF and may not reflect the ongoing design evolution of the facility
Image Change Detection via Ensemble Learning
Martin, Benjamin W; Vatsavai, Raju
2013-01-01
The concept of geographic change detection is relevant in many areas. Changes in geography can reveal much information about a particular location. For example, analysis of changes in geography can identify regions of population growth, change in land use, and potential environmental disturbance. A common way to perform change detection is to use a simple method such as differencing to detect regions of change. Though these techniques are simple, often the application of these techniques is very limited. Recently, use of machine learning methods such as neural networks for change detection has been explored with great success. In this work, we explore the use of ensemble learning methodologies for detecting changes in bitemporal synthetic aperture radar (SAR) images. Ensemble learning uses a collection of weak machine learning classifiers to create a stronger classifier which has higher accuracy than the individual classifiers in the ensemble. The strength of the ensemble lies in the fact that the individual classifiers in the ensemble create a mixture of experts in which the final classification made by the ensemble classifier is calculated from the outputs of the individual classifiers. Our methodology leverages this aspect of ensemble learning by training collections of weak decision tree based classifiers to identify regions of change in SAR images collected of a region in the Staten Island, New York area during Hurricane Sandy. Preliminary studies show that the ensemble method has approximately 11.5% higher change detection accuracy than an individual classifier.
A Methodology for Calculating Radiation Signatures
Klasky, Marc Louis; Wilcox, Trevor; Bathke, Charles G.; James, Michael R.
2015-05-01
A rigorous formalism is presented for calculating radiation signatures from both Special Nuclear Material (SNM) as well as radiological sources. The use of MCNP6 in conjunction with CINDER/ORIGEN is described to allow for the determination of both neutron and photon leakages from objects of interest. In addition, a description of the use of MCNP6 to properly model the background neutron and photon sources is also presented. Examinations of the physics issues encountered in the modeling are investigated so as to allow for guidance in the user discerning the relevant physics to incorporate into general radiation signature calculations. Furthermore, examples are provided to assist in delineating the pertinent physics that must be accounted for. Finally, examples of detector modeling utilizing MCNP are provided along with a discussion on the generation of Receiver Operating Curves, which are the suggested means by which to determine detectability radiation signatures emanating from objects.
Preconditioned iterations to calculate extreme eigenvalues
Brand, C.W.; Petrova, S.
1994-12-31
Common iterative algorithms to calculate a few extreme eigenvalues of a large, sparse matrix are Lanczos methods or power iterations. They converge at a rate proportional to the separation of the extreme eigenvalues from the rest of the spectrum. Appropriate preconditioning improves the separation of the eigenvalues. Davidson`s method and its generalizations exploit this fact. The authors examine a preconditioned iteration that resembles a truncated version of Davidson`s method with a different preconditioning strategy.
Historical development of building energy calculations
Ayres, J.M.; Stamper, E.
1995-08-01
One of the most significant events in the history of ASHRAE has been its ability to respond to the societal need to reduce energy use in buildings. The development of computer technology and the scare of an Arab oil embargo in the early 1970s stimulated rapid improvements in calculation procedures to predict the thermal performance and energy requirements of buildings. Renewed interest in solar energy applications during that period attracted new scientific talent into ASHRAE, but it was primarily the use of computers for peak-load and energy calculations that attracted the brightest and most talented young engineers into the Society. It is important to note that almost all of the fundamental developments in energy calculation procedures resulted from governmental support. On a national level, it was funding from the U.S. Post Office Department (POD), the US Department of Energy (DOE)--formerly the Energy Research and Development Administration (ERDA), and the US Department of Defense (DOD) that resulted in the two major public domain programs--DOE-2 (LBL 1979) and BLAST (Hittle 1977). This support has been continuous since 1973 and, as discussed later, it evolved from two competing load calculation methodologies. All of the DOD funds were focused at the US Army Construction Engineering Research Laboratory (CERL), while DOE funds were distributed among various governmental laboratories that competed each year for funding from Washington, DC. This led to a curious history in the development of DOE-2, in which several national laboratories made important technical contributions in the early years. These laboratories were Argon National Laboratory (ANL), Los Alamos Scientific Laboratory (LASL), and Lawrence Berkeley Laboratory (LBL). The DOE funding diminished quickly over time at ANL and somewhat later at LASL. LBL rapidly became the lead laboratory for the addition of new developments and maintenance of DOE-2.
Minimum Day Time Load Calculation and Screening
U.S. Department of Energy (DOE) all webpages (Extended Search)
Minimum Day Time Load Calculation and Screening" Dora Nakafuji and Anthony Hong, Hawaiian Electric Co. Babak Enayati, DG Techincal Standards Review Group April 30, 2014 2 Speakers Babak Enayati Chair of Massachusetts DG Technical Standards Review Group Dora Nakafuji Director of Renewable Energy Planning Hawaiian Electric Company (HECO) Kristen Ardani Solar Analyst, (today's moderator) NREL Anthony Hong Director of Distribution Planning Hawaiian Electric Company (HECO) Standardization of
Bias in Dynamic Monte Carlo Alpha Calculations
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.
Minimum Day Time Load Calculation and Screening
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Distributed Generation Interconnection Collaborative (DGIC) "Minimum Day Time Load Calculation and Screening" Dora Nakafuji and Anthony Hong, Hawaiian Electric Co. Babak Enayati, DG Techincal Standards Review Group April 30, 2014 2 Speakers Babak Enayati Chair of Massachusetts DG Technical Standards Review Group Dora Nakafuji Director of Renewable Energy Planning Hawaiian Electric Company (HECO) Kristen Ardani Solar Analyst, (today's moderator) NREL Anthony Hong Director of
Code System to Calculate Particle Penetration Through Aerosol Transport Lines.
Energy Science and Technology Software Center (OSTI)
1999-07-14
Version 00 Distribution is restricted to US Government Agencies and Their Contractors Only. DEPOSITION1.03 is an interactive software program which was developed for the design and analysis of aerosol transport lines. Models are presented for calculating aerosol particle penetration through straight tubes of arbitrary orientation, inlets, and elbows. An expression to calculate effective depositional velocities of particles on tube walls is derived. The concept of maximum penetration is introduced, which is the maximum possible penetrationmore » through a sampling line connecting any two points in a three-dimensional space. A procedure to predict optimum tube diameter for an existing transport line is developed. Note that there is a discrepancy in this package which includes the DEPOSITION 1.03 executable and the DEPOSITION 2.0 report. RSICC was unable to obtain other executables or reports.« less
Calculates Neutron Production in Canisters of High-level Waste
Energy Science and Technology Software Center (OSTI)
1993-01-15
ALPHN calculates the (alpha,n) neutron production rate of a canister of vitrified high-level waste. The user supplies the chemical composition of the glass or glass-ceramic and the curies of the alpha-emitting actinides present. The output of the program gives the (alpha,n) neutron production of each actinide in neutrons per second and the total for the canister. The (alpha,n) neutron production rates are source terms only; that is, they are production rates within the glass andmore » do not take into account the shielding effect of the glass. For a given glass composition, the user can calculate up to eight cases simultaneously; these cases are based on the same glass composition but contain different quantities of actinides per canister.« less
Interactive savings calculations for RCS measures, six case studies
Stovall, T.K.
1983-11-01
Many Residential Conservation Service (RCS) audits are based, in whole or in part, on the RCS Model Audit. This audit calculates the savings for each measure independently, that is, as if no other conservation actions were taken. This method overestimates the total savings due to a group of measures, and an explanatory warning is given to the customer. Presenting interactive results to consumers would increase the perceived credibility of the audit results by eliminating the need for the warning about uncalculated interactive effects. An increased level of credibility would hopefully lead to an increased level of conservation actions based on the audit results. Because many of the existing RCS audits are based on the RCS Model Audit, six case studies were produced to show that the Model Audit algorithms can be used to produce interactive savings estimates. These six Model Audit case studies, as well as two Computerized Instrumented Residential Audit cases, are presented along with a discussion of the calculation methods used.
Mesoscale polycrystal calculations of damage in spallation in metals
Tonks, Davis L [Los Alamos National Laboratory; Bingert, John F [Los Alamos National Laboratory; Livescu, Veronica [Los Alamos National Laboratory; Luo, Shengnian [Los Alamos National Laboratory; Bronkhorst, C A [Los Alamos National Laboratory
2010-01-01
The goal of this project is to produce a damage model for spallation in metals informed by the polycrystalline grain structure at the mesoscale. Earlier damage models addressed the continuwn macroscale in which these effects were averaged out. In this work we focus on cross sections from recovered samples examined with EBSD (electron backscattered diffraction), which reveal crystal grain orientations and voids. We seek to understand the loading histories of specific sample regions by meshing up the crystal grain structure of these regions and simulating the stress, strain, and damage histories in our hydro code, FLAG. The stresses and strain histories are the fundamental drivers of damage and must be calculated. The calculated final damage structures are compared with those from the recovered samples to validate the simulations.
Vestibule and Cask Preparation Mechanical Handling Calculation
N. Ambre
2004-05-26
The scope of this document is to develop the size, operational envelopes, and major requirements of the equipment to be used in the vestibule, cask preparation area, and the crane maintenance area of the Fuel Handling Facility. This calculation is intended to support the License Application (LA) submittal of December 2004, in accordance with the directive given by DOE correspondence received on the 27th of January 2004 entitled: ''Authorization for Bechtel SAIC Company L.L.C. to Include a Bare Fuel Handling Facility and Increased Aging Capacity in the License Application, Contract Number DE-AC28-01R W12101'' (Ref. 167124). This correspondence was appended by further correspondence received on the 19th of February 2004 entitled: ''Technical Direction to Bechtel SAIC Company L.L. C. for Surface Facility Improvements, Contract Number DE-AC28-01R W12101; TDL No. 04-024'' (Ref. 16875 1). These documents give the authorization for a Fuel Handling Facility to be included in the baseline. The limitations of this preliminary calculation lie within the assumptions of section 5 , as this calculation is part of an evolutionary design process.
Agriculture-related radiation dose calculations
Furr, J.M.; Mayberry, J.J.; Waite, D.A.
1987-10-01
Estimates of radiation dose to the public must be made at each stage in the identification and qualification process leading to siting a high-level nuclear waste repository. Specifically considering the ingestion pathway, this paper examines questions of reliability and adequacy of dose calculations in relation to five stages of data availability (geologic province, region, area, location, and mass balance) and three methods of calculation (population, population/food production, and food production driven). Calculations were done using the model PABLM with data for the Permian and Palo Duro Basins and the Deaf Smith County area. Extra effort expended in gathering agricultural data at succeeding environmental characterization levels does not appear justified, since dose estimates do not differ greatly; that effort would be better spent determining usage of food types that contribute most to the total dose; and that consumption rate and the air dispersion factor are critical to assessment of radiation dose via the ingestion pathway. 17 refs., 9 figs., 32 tabs.
Code for Calculating Regional Seismic Travel Time
Energy Science and Technology Software Center (OSTI)
2009-07-10
The RSTT software computes predictions of the travel time of seismic energy traveling from a source to a receiver through 2.5D models of the seismic velocity distribution within the Earth. The two primary applications for the RSTT library are tomographic inversion studies and seismic event location calculations. In tomographic inversions studies, a seismologist begins with number of source-receiver travel time observations and an initial starting model of the velocity distribution within the Earth. A forwardmore » travel time calculator, such as the RSTT library, is used to compute predictions of each observed travel time and all of the residuals (observed minus predicted travel time) are calculated. The Earth model is then modified in some systematic way with the goal of minimizing the residuals. The Earth model obtained in this way is assumed to be a better model than the starting model if it has lower residuals. The other major application for the RSTT library is seismic event location. Given an Earth model, an initial estimate of the location of a seismic event, and some number of observations of seismic travel time thought to have originated from that event, location codes systematically modify the estimate of the location of the event with the goal of minimizing the difference between the observed and predicted travel times. The second application, seismic event location, is routinely implemented by the military as part of its effort to monitor the Earth for nuclear tests conducted by foreign countries.« less
WIPP Compliance Certification Application calculations parameters. Part 2: Parameter documentation
Howarth, S.M.
1997-11-14
The Waste Isolation Pilot Plant (WIPP) in southeast New Mexico has been studied as a transuranic waste repository for the past 23 years. During this time, an extensive site characterization, design, construction, and experimental program was completed, which provided in depth understanding of the dominant processes that are most likely to influence the containment of radionuclides for 10,000 years. Nearly 1,500 parameters were developed using information gathered from this program and were input to numerical models for WIPP Compliance Certification Application (CCA) Performance Assessment (PA) calculations. The CCA probability models require input parameters that are defined by a statistical distribution. Developing parameters begins with the assignment of an appropriate distribution type, which is dependent on the type, magnitude, and volume of data or information available. Parameter development may require interpretation or statistical analysis of raw data, combining raw data with literature values, scaling laboratory or field data to fit code grid mesh sizes, or other transformations. Documentation of parameter development is designed to answer two questions: What source information was used to develop this parameter? and Why was this particular data set/information used? Therefore, complete documentation requires integrating information from code sponsors, parameter task leaders, performance assessment analysts, and experimental principal investigators. This paper, Part 2 of 2 parts, contains a discussion of the WIPP CCA PA Parameter Tracking System, document traceability and retrievability, and lessons learned from related audits and reviews.
U.S. Department of Energy (DOE) all webpages (Extended Search)
Learning National Security Science Latest Issue:April 2016 past issues All Issues » submit Learning from (Near) Disaster Weapons designers look to past nuclear accidents to develop safer modern-day explosives. March 22, 2016 Learning from (Near) Disaster In the Palomares incident, three nuclear bombs crashed into the ground and a fourth vanished into the sea. Sailors recovered the fourth weapon two months later in the most expensive U.S. Navy salvage operation in history. The casing is
Numeric spectral radiation hydrodynamic calculations of supernova shock breakouts
Sapir, Nir; Halbertal, Dorri
2014-12-01
We present here an efficient numerical scheme for solving the non-relativistic one-dimensional radiation-hydrodynamics equations including inelastic Compton scattering, which is not included in most codes and is crucial for solving problems such as shock breakout. The devised code is applied to the problems of a steady-state planar radiation mediated shock (RMS) and RMS breakout from a stellar envelope. The results are in agreement with those of a previous work on shock breakout, in which Compton equilibrium between matter and radiation was assumed and the 'effective photon' approximation was used to describe the radiation spectrum. In particular, we show that the luminosity and its temporal dependence, the peak temperature at breakout, and the universal shape of the spectral fluence derived in this earlier work are all accurate. Although there is a discrepancy between the spectral calculations and the effective photon approximation due to the inaccuracy of the effective photon approximation estimate of the effective photon production rate, which grows with lower densities and higher velocities, the difference in peak temperature reaches only 30% for the most discrepant cases of fast shocks in blue supergiants. The presented model is exemplified by calculations for supernova 1987A, showing the detailed evolution of the burst spectrum. The incompatibility of the stellar envelope shock breakout model results with observed properties of X-ray flashes (XRFs) and the discrepancy between the predicted and observed rates of XRFs remain unexplained.
Rooftop Unit Comparison Calculator User Manual
Miller, James D.
2015-04-30
This document serves as a user manual for the Packaged rooftop air conditioners and heat pump units comparison calculator (RTUCC) and is an aggregation of the calculator’s website documentation. Content ranges from new-user guide material like the “Quick Start” to the more technical/algorithmic descriptions of the “Methods Pages.” There is also a section listing all the context-help topics that support the features on the “Controls” page. The appendix has a discussion of the EnergyPlus runs that supported the development of the building-response models.
Linear Transformation Method for Multinuclide Decay Calculation
Ding Yuan
2010-12-29
A linear transformation method for generic multinuclide decay calculations is presented together with its properties and implications. The method takes advantage of the linear form of the decay solution N(t) = F(t)N{sub 0}, where N(t) is a column vector that represents the numbers of atoms of the radioactive nuclides in the decay chain, N{sub 0} is the initial value vector of N(t), and F(t) is a lower triangular matrix whose time-dependent elements are independent of the initial values of the system.
Energy.gov's Spooky Energy Units Calculator | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Energy.gov's Spooky Energy Units Calculator Energy.gov's Spooky Energy Units Calculator This interactive map is not viewable in your browser. Please view it in a modern browser. Calculator by Daniel Wood.
WIPP Benchmark calculations with the large strain SPECTROM codes
Callahan, G.D.; DeVries, K.L.
1995-08-01
This report provides calculational results from the updated Lagrangian structural finite-element programs SPECTROM-32 and SPECTROM-333 for the purpose of qualifying these codes to perform analyses of structural situations in the Waste Isolation Pilot Plant (WIPP). Results are presented for the Second WIPP Benchmark (Benchmark II) Problems and for a simplified heated room problem used in a parallel design calculation study. The Benchmark II problems consist of an isothermal room problem and a heated room problem. The stratigraphy involves 27 distinct geologic layers including ten clay seams of which four are modeled as frictionless sliding interfaces. The analyses of the Benchmark II problems consider a 10-year simulation period. The evaluation of nine structural codes used in the Benchmark II problems shows that inclusion of finite-strain effects is not as significant as observed for the simplified heated room problem, and a variety of finite-strain and small-strain formulations produced similar results. The simplified heated room problem provides stratigraphic complexity equivalent to the Benchmark II problems but neglects sliding along the clay seams. The simplified heated problem does, however, provide a calculational check case where the small strain-formulation produced room closures about 20 percent greater than those obtained using finite-strain formulations. A discussion is given of each of the solved problems, and the computational results are compared with available published results. In general, the results of the two SPECTROM large strain codes compare favorably with results from other codes used to solve the problems.
Subject: Calculation of Job Creating Through Recovery Act Funding |
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Department of Energy Subject: Calculation of Job Creating Through Recovery Act Funding Subject: Calculation of Job Creating Through Recovery Act Funding Subject: Calculation of Job Creating Through Recovery Act Funding (192.64 KB) More Documents & Publications WPN 10-14a: Calculation of Job Creation through DOE Recovery Act Funding - Updated Calculation of Job Creation Through DOE Recovery Act Funding WPN 10-14: Calculation of Job Creation through DOE Recovery Act Funding
Customer Participation in the Smart Grid: Lessons Learned (September 2014)
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
| Department of Energy Customer Participation in the Smart Grid: Lessons Learned (September 2014) Customer Participation in the Smart Grid: Lessons Learned (September 2014) Effective customer education and outreach are key ingredients for Smart Grid success. Smart meter and customer system programs involve complicated equipment and often require customers to "climb learning curves" that necessitate extensive communication and education. Utilities must be prepared to dedicate
MONTE-CARLO BURNUP CALCULATION UNCERTAINTY QUANTIFICATION AND PROPAGATION DETERMINATION
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.
Calculative method for determining demand for spare parts
Kovarskii, L.G.
1982-07-01
Equipment overhaul is usually implemented as needed while the service lines of the working parts, in most cases, do not coincide with one another. A study was conducted that showed that losses in used parts are a substantial part of the effective loss, and that these losses cannot be disregarded. As these losses increase, so does the number of part changes. In other words, the need for spare parts is determined by the number of underworn parts no less than it is by the worn out parts. A method for calculating the need for replacement parts is discussed.
Energy Star Building Upgrade Value Calculator | Open Energy Informatio...
Open Energy Information (Open El) [EERE & EIA]
Upgrade Value Calculator Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Energy Star Building Upgrade Value Calculator (for Office Properties) AgencyCompany...
Ab Initio Calculations Of Nuclear Reactions And Exotic Nuclei...
Office of Scientific and Technical Information (OSTI)
Technical Report: Ab Initio Calculations Of Nuclear Reactions And Exotic Nuclei Citation Details In-Document Search Title: Ab Initio Calculations Of Nuclear Reactions And Exotic ...
Equation of State from Lattice QCD Calculations (Conference)...
Office of Scientific and Technical Information (OSTI)
Conference: Equation of State from Lattice QCD Calculations Citation Details In-Document Search Title: Equation of State from Lattice QCD Calculations You are accessing a...
Calculation of nuclear reaction cross sections on excited nuclei...
Office of Scientific and Technical Information (OSTI)
Calculation of nuclear reaction cross sections on excited nuclei with the coupled-channels method Citation Details In-Document Search Title: Calculation of nuclear reaction cross ...
Natural Gas Vehicle Cost Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
Vehicle Cost Calculator Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Natural Gas Vehicle Cost Calculator AgencyCompany Organization: United States Department of...
Energy and Cost Savings Calculators for Energy-Efficient Products...
Open Energy Information (Open El) [EERE & EIA]
Energy and Cost Savings Calculators for Energy-Efficient Products Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Energy and Cost Savings Calculators for...
Water-saving Measures: Energy and Cost Savings Calculator | Open...
Open Energy Information (Open El) [EERE & EIA]
and Cost Savings Calculator Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Water-saving Measures: Energy and Cost Savings Calculator AgencyCompany Organization:...
Building America Webinar: HVAC Right-Sizing Part 1-Calculating...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
the key criteria required to create accurate heating and cooling load calculations. ... HVAC Right-Sizing Part 1: Calculating Loads ZERH Webinar: Low Load HVAC in Zero Energy ...
Toward Catalyst Design from Theoretical Calculations (464th Brookhaven...
Office of Scientific and Technical Information (OSTI)
Toward Catalyst Design from Theoretical Calculations (464th Brookhaven Lecture) Citation Details In-Document Search Title: Toward Catalyst Design from Theoretical Calculations...
Illustrative Calculation of Economics for Heat Pump and "Grid...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Illustrative Calculation of Economics for Heat Pump and "Grid-Enabled" Water Heaters Illustrative Calculation of Economics for Heat Pump and "Grid-Enabled" Water Heaters PDF icon ...
Non-equilibrium chemical partitioning calculation for phase transforma...
U.S. Department of Energy (DOE) all webpages (Extended Search)
and time dependent phase selection. The calculation programs were developed in C++ and fortran. In this program, we will integrate the existing calculation programs. Research area:...
EPA Rainfall Erosivity Factor Calculator Website | Open Energy...
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Calculator Website Jump to: navigation, search OpenEI Reference LibraryAdd to library Web Site: EPA Rainfall Erosivity Factor Calculator Website Abstract This website allows...
Divya Energy Solar Panel Savings Calculator | Open Energy Information
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Divya Energy Solar Panel Savings Calculator Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Divya Energy Solar Panel Savings Calculator AgencyCompany Organization:...
New Arsenic Cross Section Calculations (Technical Report) | SciTech...
Office of Scientific and Technical Information (OSTI)
New Arsenic Cross Section Calculations Citation Details In-Document Search Title: New Arsenic Cross Section Calculations You are accessing a document from the Department of ...
Learning Lab | Argonne National Laboratory
U.S. Department of Energy (DOE) all webpages (Extended Search)
ADDITIONAL RESOURCES Field Trip Check List Learning Lab Rules Directions Argonne Career Connections Contact education@anl.gov Learning Laboratory "Education is not preparation for...
Learning from Roman Seawater Concrete
U.S. Department of Energy (DOE) all webpages (Extended Search)
Learning from Roman Seawater Concrete Learning from Roman Seawater Concrete Print Wednesday, 25 September 2013 00:00 The material secrets of a concrete Roman breakwater that has...
Hybrid Car Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
Projects, Create Early Successes, Evaluate Effectiveness and Revise as Needed) for this property. User Interface: Website Website: www.newdream.orghybridindex.php References:...
A primer for criticality calculations with DANTSYS
Busch, R.D.
1997-08-01
With the closure of many experimental facilities, the nuclear safety analyst has to rely on computer calculations to identify safe limits for the handling and storage of fissile materials. Although deterministic methods often do not provide exact models of a system, a substantial amount of reliable information on nuclear systems can be obtained using these methods if the user understands their limitations. To guide criticality specialists in this area, the Nuclear Criticality Safety Group at the University of New Mexico (UNM) in cooperation with the Radiation Transport Group at Los Alamos National Laboratory (LANL) has designed a primer to help the analyst understand and use the DANTSYS deterministic transport code for nuclear criticality safety analyses. DANTSYS is the new name of the group of codes formerly known as: ONEDANT, TWODANT, TWOHEX, TWOGQ, and THREEDANT. The primer is designed to teach bu example, with each example illustrating two or three DANTSYS features useful in criticality analyses. Starting with a Quickstart chapter, the primer gives an overview of the basic requirements for DANTSYS input and allows the user to quickly run a simple criticality problem with DANTSYS. Each chapter has a list of basic objectives at the beginning identifying the goal of the chapter and the individual DANTSYS features covered in detail in the chapter example problems. On completion of the primer, it is expected that the user will be comfortable doing criticality calculations with DANTSYS and can handle 60--80% of the situations that normally arise in a facility. The primary provides a set of input files that can be selective modified by the user to fit each particular problem.
Recent Developments in No-Core Shell-Model Calculations
Navratil, P; Quaglioni, S; Stetcu, I; Barrett, B R
2009-03-20
We present an overview of recent results and developments of the no-core shell model (NCSM), an ab initio approach to the nuclear many-body problem for light nuclei. In this aproach, we start from realistic two-nucleon or two- plus three-nucleon interactions. Many-body calculations are performed using a finite harmonic-oscillator (HO) basis. To facilitate convergence for realistic inter-nucleon interactions that generate strong short-range correlations, we derive effective interactions by unitary transformations that are tailored to the HO basis truncation. For soft realistic interactions this might not be necessary. If that is the case, the NCSM calculations are variational. In either case, the ab initio NCSM preserves translational invariance of the nuclear many-body problem. In this review, we, in particular, highlight results obtained with the chiral two- plus three-nucleon interactions. We discuss efforts to extend the applicability of the NCSM to heavier nuclei and larger model spaces using importance-truncation schemes and/or use of effective interactions with a core. We outline an extension of the ab initio NCSM to the description of nuclear reactions by the resonating group method technique. A future direction of the approach, the ab initio NCSM with continuum, which will provide a complete description of nuclei as open systems with coupling of bound and continuum states is given in the concluding part of the review.
Time series association learning
Papcun, George J.
1995-01-01
An acoustic input is recognized from inferred articulatory movements output by a learned relationship between training acoustic waveforms and articulatory movements. The inferred movements are compared with template patterns prepared from training movements when the relationship was learned to regenerate an acoustic recognition. In a preferred embodiment, the acoustic articulatory relationships are learned by a neural network. Subsequent input acoustic patterns then generate the inferred articulatory movements for use with the templates. Articulatory movement data may be supplemented with characteristic acoustic information, e.g. relative power and high frequency data, to improve template recognition.
MCNP5 CALCULATIONS REPLICATING ARH-600 NITRATE DATA
FINFROCK SH
2011-10-25
This report serves to extend the previous document: 'MCNP Calculations Replicating ARH-600 Data' by replicating the nitrate curves found in ARH-600. This report includes the MCNP models used, the calculated critical dimension for each analyzed parameter set, and the resulting data libraries for use with the CritView code. As with the ARH-600 data, this report is not meant to replace the analysis of the fissile systems by qualified criticality personnel. The M CNP data is presented without accounting for the statistical uncertainty (although this is typically less than 0.001) or bias and, as such, the application of a reasonable safety margin is required. The data that follows pertains to the uranyl nitrate and plutonium nitrate spheres, infinite cylinders, and infinite slabs of varying isotopic composition, reflector thickness, and molarity. Each of the cases was modeled in MCNP (version 5.1.40), using the ENDF/B-VI cross section set. Given a molarity, isotopic composition, and reflector thickness, the fissile concentration and diameter (or thicknesses in the case of the slab geometries) were varied. The diameter for which k-effective equals 1.00 for a given concentration could then be calculated and graphed. These graphs are included in this report. The pages that follow describe the regions modeled, formulas for calculating the various parameters, a list of cross-sections used in the calculations, a description of the automation routine and data, and finally the data output. The data of most interest are the critical dimensions of the various systems analyzed. This is presented graphically, and in table format, in Appendix B. Appendix C provides a text listing of the same data in a format that is compatible with the CritView code. Appendices D and E provide listing of example Template files and MCNP input files (these are discussed further in Section 4). Appendix F is a complete listing of all of the output data (i.e., all of the analyzed dimensions and the
Through Executive Order 12999, the Computers for Learning Program was established to provide Federal agencies a quick and easy system for donating excess and surplus computer equipment to schools...
Program Evaluation: Lessons Learned
A number of lessons have been learned from implementing peer reviews and critiques of past (pre-2006) outcome/impact evaluation studies that will help improve evaluation practice in EERE. Awareness...
Tung, Wei-Cheng; Adamowicz, Ludwik
2014-03-28
Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH{sup +} ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.
Quality Procedure- Lessons Learned
The purpose of this Quality Procedure is to assist the Office of Standards and Quality Assurance personnel during the execution and operation of its activities, specifically in oversight activities, to compile and disseminate information related to lessons learned. The purpose of lessons learned is to share and use knowledge derived from experience to promote the recurrence of desirable outcomes, or preclude the recurrence of undesirable outcomes.
Unsupervised Learning in Neuroscience
U.S. Department of Energy (DOE) all webpages (Extended Search)
Unsolicited Proposals Unsolicited Proposals The Department of Energy's (DOE's) central point of receipt for all Unsolicited Proposals is the National Energy Technology Laboratory (NETL) which includes all DOE Program Research Areas. http://www.netl.doe.gov/business/usp/unsol.html
Unsupervised Learning in Neuroscience Unsupervised Learning in Neuroscience Advances in recording technology driven by large-scale neuroscience projects (e.g. BRAIN initiative, Human Brain Project) promise to deliver
Investigating Temperature Effects on PV Arrays
U.S. Department of Energy (DOE) all webpages (Extended Search)
Schmidt Unit Title: Circuits and Electricity Subject: Physics Lesson Title: Investigating Temperature Effects on PV Arrays Grade Level(s): 11/12 Date(s): July 18, 2014 Lesson Length: 1 Class Period (65 minutes) * Learning Goal(s) [What should students know, understand, or be able to do as a result of this lab or activity.] Students will be able to measure current and voltage using a Multimeter. Students will be able to calculate the power of a PV array using voltage and current. Students will
Calculated fission-fragment yield systematics in the region 74
Möller, Peter; Randrup, Jørgen
2015-04-01
Background: In the seminal experiment by Schmidt et al. [Nucl. Phys. A 665, 221 (2000)] in which fission-fragment charge distributions were obtained for 70 nuclides, asymmetric distributions were seen above nucleon number A ≈ 226 and symmetric ones below. Because asymmetric fission had often loosely been explained as a preference for the nucleus to always exploit the extra binding of fragments near ¹³²Sn it was assumed that all systems below A ≈ 226 would fission symmetrically because available isotopes do not have a proton-to-neutron Z/N ratio that allows division into fragments near ¹³²Sn. But the finding by Andreyev et al.more »[Phys. Rev. Lett. 105, 252502 (2010)] did not conform to this expectation because the compound system ¹⁸⁰Hg was shown to fission asymmetrically. It was suggested that this was a new type of asymmetric fission, because no strong shell effects occur for any possible fragment division. Purpose: We calculate a reference database for fission-fragment mass yields for a large region of the nuclear chart comprising 987 nuclides. A particular aim is to establish whether ¹⁸⁰Hg is part of a contiguous region of asymmetric fission, and if so, its extent, or if not, in contrast to the actinides, there are scattered smaller groups of nuclei that fission asymmetrically in this area of the nuclear chart. Methods: We use the by now well benchmarked Brownian shape-motion method and perform random walks on the previously calculated five-dimensional potential-energy surfaces. The calculated shell corrections are damped out with energy according to a prescription developed earlier. Results: We have obtained a theoretical reference database of fission-fragment mass yields for 987 nuclides. These results show an extended region of asymmetric fission with approximate extension 74 ≤ Z ≤ 85 and 100 ≤ N ≤ 120. The calculated yields are highly variable. We show 20 representative plots of these variable features and summarize the main
George, G. L.; Olsher, R. H.; Seagraves, D. T.
2002-01-01
MCNP-4C1 was used to perform the shielding design for the new Central Health Physics Calibration Facility (CHPCF) at Los Alamos National Laboratory (LANL). The problem of shielding the facility was subdivided into three separate components: (1) Transmission; (2) Skyshine; and (3) Maze Streaming/ Transmission. When possible, actual measurements were taken to verify calculation results. The comparison of calculation versus measurement results shows excellent agreement for neutron calculations. For photon comparisons, calculations resulted in conservative estimates of the Effective Dose Equivalent (EDE) compared to measured results. This disagreement in the photon measurements versus calculations is most likely due to several conservative assumptions regarding shield density and composition. For example, reinforcing steel bars (Rebar) in the concrete shield walls were not included in the shield model.
ORBIT : BEAM DYNAMICS CALCULATIONS FOR HIGH - INTENSITY RINGS.
HOLMES,J.A.; DANILOV,V.; GALAMBOS,J.; SHISHLO,A.; COUSINEAU,S.; CHOU,W.; MICHELOTTI,L.; OSTIGUY,F.; WEI,J.
2002-06-03
We are developing a computer code, ORBIT, specifically for beam dynamics calculations in high-intensity rings. Our approach allows detailed simulation of realistic accelerator problems. ORBIT is a particle-in-cell tracking code that transports bunches of interacting particles through a series of nodes representing elements, effects, or diagnostics that occur in the accelerator lattice. At present, ORBIT contains detailed models for strip-foil injection including painting and foil scattering; rf focusing and acceleration; transport through various magnetic elements; longitudinal and transverse impedances; longitudinal, transverse, and three-dimensional space charge forces; collimation and limiting apertures; and the calculation of many useful diagnostic quantities. ORBIT is an object-oriented code, written in C++ and utilizing a scripting interface for the convenience of the user. Ongoing improvements include the addition of a library of accelerator maps, BEAMLINE/MXYZPTLK the introduction of a treatment magnet errors and fringe fields; the conversion of the scripting interface to the standard scripting language, Python; and the parallelization of the computations using MPI. The ORBIT code is an open source, powerful, and convenient tool for studying beam dynamics in high-intensity rings.
Huang, Zuocai; Zhang, Lei; Pan, Wei
2013-09-15
Pure zircon and scheelite LuVO{sub 4} were prepared by solid state reaction and high-pressure route, respectively. Structure, elastic constants, lattice dynamics and thermodynamics of LuVO{sub 4} polymorphs were studied by experiments and first principles calculation. Calculations here are in good agreement with the experimental results. The phonon dispersions of LuVO{sub 4} polymorphs were studied by the linear response method. The calculated phonon dispersions show that zircon and scheelite LuVO{sub 4} phases are dynamically stable. Raman-active frequencies were measured and assigned to different modes according to the calculations. The internal frequencies shift downward after phase transition from zircon to scheelite. Born effective charge tensors elements for both phases are analyzed. The finite temperature thermodynamic properties of LuVO{sub 4} polymorphs were calculated from the obtained phonon density of states by quasi-harmonic approach. - Graphical abstract: Lutetium orthovanadate polymorphs were synthesized by SSR and HP methods and their physical and chemical properties, including lattice dynamical properties, were determined by DFT calculations and experiments. Display Omitted - Highlights: • Pure zircon and scheelite LuVO{sub 4} polymorphs were synthesized by solid state reaction and high-pressure route. • Chemical and physical properties of LuVO4 polymorphs were studied by experiments and first principles calculation. • Raman-active frequencies were measured and assigned to different modes according to the calculations. • Lattice dynamics of polymorphs were discussed in details.
Ringholm, Magnus; Ruud, Kenneth; Bast, Radovan; Oggioni, Luca; Ekström, Ulf
2014-10-07
We present the first analytic calculations of the geometrical gradients of the first hyperpolarizability tensors at the density-functional theory (DFT) level. We use the analytically calculated hyperpolarizability gradients to explore the importance of electron correlation effects, as described by DFT, on hyper-Raman spectra. In particular, we calculate the hyper-Raman spectra of the all-trans and 11-cis isomers of retinal at the Hartree-Fock (HF) and density-functional levels of theory, also allowing us to explore the sensitivity of the hyper-Raman spectra on the geometrical characteristics of these structurally related molecules. We show that the HF results, using B3LYP-calculated vibrational frequencies and force fields, reproduce the experimental data for all-trans-retinal well, and that electron correlation effects are of minor importance for the hyper-Raman intensities.
Generation of attributes for learning algorithms
Hu, Yuh-Jyh; Kibler, D.
1996-12-31
Inductive algorithms rely strongly on their representational biases. Constructive induction can mitigate representational inadequacies. This paper introduces the notion of a relative gain measure and describes a new constructive induction algorithm (GALA) which is independent of the learning algorithm. Unlike most previous research on constructive induction, our methods are designed as preprocessing step before standard machine learning algorithms are applied. We present the results which demonstrate the effectiveness of GALA on artificial and real domains for several learners: C4.5, CN2, perceptron and backpropagation.
NATIONAL TRU PROGRAM LESSONS LEARNED PLAN
U.S. Department of Energy (DOE) all webpages (Extended Search)
16-3560 Revision 0 NATIONAL TRU PROGRAM LESSONS LEARNED PLAN Revision 0 March 2016 U.S. DEPARTMENT OF ENERGY CARLSBAD FIELD OFFICE DOE/CBFO 16-3560 Revision 0 2 NATIONAL TRU PROGRAM LESSONS LEARNED PLAN Revision 0 Effective March 9, 2016 Prepared by: //Signature on File// Date: March 7,2016 J.R. Stroble, Director TRU Sites and Transportation Division Concurred by: //Signature on File// Date: March 7,2016 Casey Gadbury, Assistant Manager Office of the Program Management National TRU Program
Calculation of large ion densities under HVdc transmission lines by the finite difference method
Suda, Tomotaka; Sunaga, Yoshitaka
1995-10-01
A calculation method for large ion densities (charged aerosols) under HVdc transmission lines was developed considering both the charging mechanism of aerosols by small ions and the drifting process by wind. Large ion densities calculated by this method agreed well with the ones measured under the Shiobara HVdc test line on the lateral profiles at ground level up to about 70m downwind from the line. Measured values decreased more quickly than calculated ones farther downwind from the line. Considering the effect of point discharge from ground cover (earth corona) improved the agreement in the farther downwind region.
Handbook of Industrial Engineering Equations, Formulas, and Calculations
Badiru, Adedeji B; Omitaomu, Olufemi A
2011-01-01
The first handbook to focus exclusively on industrial engineering calculations with a correlation to applications, Handbook of Industrial Engineering Equations, Formulas, and Calculations contains a general collection of the mathematical equations often used in the practice of industrial engineering. Many books cover individual areas of engineering and some cover all areas, but none covers industrial engineering specifically, nor do they highlight topics such as project management, materials, and systems engineering from an integrated viewpoint. Written by acclaimed researchers and authors, this concise reference marries theory and practice, making it a versatile and flexible resource. Succinctly formatted for functionality, the book presents: Basic Math Calculations; Engineering Math Calculations; Production Engineering Calculations; Engineering Economics Calculations; Ergonomics Calculations; Facility Layout Calculations; Production Sequencing and Scheduling Calculations; Systems Engineering Calculations; Data Engineering Calculations; Project Engineering Calculations; and Simulation and Statistical Equations. It has been said that engineers make things while industrial engineers make things better. To make something better requires an understanding of its basic characteristics and the underlying equations and calculations that facilitate that understanding. To do this, however, you do not have to be computational experts; you just have to know where to get the computational resources that are needed. This book elucidates the underlying equations that facilitate the understanding required to improve design processes, continuously improving the answer to the age-old question: What is the best way to do a job?
Waste Solidification Building Project Lessons Learned Report...
Office of Environmental Management (EM)
Waste Solidification Building Project Lessons Learned Report Waste Solidification Building Project Lessons Learned Report This report addresses lessons learned from the Waste ...
Lessons Learned Quarterly Report, December 2014 | Department...
Lessons Learned Quarterly Report, December 2014 Lessons Learned Quarterly Report, December 2014 Welcome to the 81st quarterly report on lessons learned in the NEPA process. This...
Learning Demonstration Teams | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Learning Demonstration Teams Learning Demonstration Teams DOE's Controlled Hydrogen Fleet and Infrastructure Learning Demonstration Team and Partners techvalteams.pdf (64.41 KB) ...
Nervana Neon - Scalable Deep Learning library
U.S. Department of Energy (DOE) all webpages (Extended Search)
Neon Nervana Neon - Scalable Deep Learning library Description and Overview neon is an easy to use, python-based scalable Deep Learning library. Deep Learning has recently achieved...
A Cognitive Approach to Student-Centered e-Learning
Greitzer, Frank L.
2002-09-30
Like traditional classroom instruction, distance/electronic learning (e-Learning) derives from largely behaviorist computer-based instruction paradigms that tend to reflect passive training philosophies. Over the past thirty years, more flexible, student-centered classroom teaching methods have been advocated based on the concepts of ''discovery'' learning and ''active'' learning; student-centered approaches are likewise encouraged in the development of e-Learning applications. Nevertheless, many e-Learning applications that employ state-of-the art multimedia technology in which students interact with simulations, animations, video, and sounds still fail to meet their expected training potential. Implementation of multimedia-based training features may give the impression of engaging the student in more active forms of learning, but sophisticated use of multimedia features does not necessarily produce the desired effect. This paper briefly reviews some general guidelines for applying cognitive science principles to development of student-centered e-Learning applications and describes a cognitive approach to e-Learning development that is being undertaken for the US Army.
Peer Exchange Calls Inspire New Lessons Learned Greatest Hits
A new “Lessons Learned: Peer Exchange Calls” resource summarizes top takeaways shared by Better Buildings Residential Network members, from tips to collaborating with utilities to cost-effective...
Fuel temperature reactivity coefficient calculation by Monte Carlo perturbation techniques
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)
Monte Carlo prompt dose calculations for the National Ingition Facility
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.
Delay time calculation for dual-wavelength quantum cascade lasers
Hamadou, A.; Lamari, S.; Thobel, J.-L.
2013-11-28
In this paper, we calculate the turn-on delay (t{sub th}) and buildup (Δt) times of a midinfrared quantum cascade laser operating simultaneously on two laser lines having a common upper level. The approach is based on the four-level rate equations model describing the variation of the electron number in the states and the photon number present within the cavity. We obtain simple analytical formulae for the turn-on delay and buildup times that determine the delay times and numerically apply our results to both the single and bimode states of a quantum cascade laser, in addition the effects of current injection on t{sub th} and Δt are explored.
Supporting Calculations For Submerged Bed Scrubber Condensate Disposal Preconceptual Study
Pajunen, A. J.; Tedeschi, A. R.
2012-09-18
This document provides supporting calculations for the preparation of the Submerged Bed Scrubber Condensate Disposal Preconceptual Study report The supporting calculations include equipment sizing, Hazard Category determination, and LAW Melter Decontamination Factor Adjustments.
First-principles calculations of phonons and Raman spectra in...
Office of Scientific and Technical Information (OSTI)
First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl 3 Citation Details In-Document Search Title: First-principles calculations of phonons and Raman ...
Microscopic Calculation of Fission Fragment Energies for the...
Office of Scientific and Technical Information (OSTI)
for the 239Pu(nth,f) Reaction Citation Details In-Document Search Title: Microscopic Calculation of Fission Fragment Energies for the 239Pu(nth,f) Reaction We calculate the ...
Alternative Fuels Data Center: Vehicle Cost Calculator Assumptions and
Alternative Fuels and Advanced Vehicles Data Center
Methodology Assumptions and Methodology to someone by E-mail Share Alternative Fuels Data Center: Vehicle Cost Calculator Assumptions and Methodology on Facebook Tweet about Alternative Fuels Data Center: Vehicle Cost Calculator Assumptions and Methodology on Twitter Bookmark Alternative Fuels Data Center: Vehicle Cost Calculator Assumptions and Methodology on Google Bookmark Alternative Fuels Data Center: Vehicle Cost Calculator Assumptions and Methodology on Delicious Rank Alternative
Alternative Fuels Data Center: Vehicle Cost Calculator Widget Assumptions
Alternative Fuels and Advanced Vehicles Data Center
and Methodology Widget Assumptions and Methodology to someone by E-mail Share Alternative Fuels Data Center: Vehicle Cost Calculator Widget Assumptions and Methodology on Facebook Tweet about Alternative Fuels Data Center: Vehicle Cost Calculator Widget Assumptions and Methodology on Twitter Bookmark Alternative Fuels Data Center: Vehicle Cost Calculator Widget Assumptions and Methodology on Google Bookmark Alternative Fuels Data Center: Vehicle Cost Calculator Widget Assumptions and
Ice - an explicit wavelet calculation code for ICE experiments...
Office of Scientific and Technical Information (OSTI)
Language: English Subject: 97 MATHEMATICS AND COMPUTING; 99 GENERAL AND MISCELLANEOUSMATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; COMPUTER CALCULATIONS; SHOCK WAVES; ...
Application of DYNA3D in large scale crashworthiness calculations
Benson, D.J.; Hallquist, J.O.; Igarashi, M.; Shimomaki, K.; Mizuno, M.
1986-01-01
This paper presents an example of an automobile crashworthiness calculation. Based on our experiences with the example calculation, we make recommendations to those interested in performing crashworthiness calculations. The example presented in this paper was supplied by Suzuki Motor Co., Ltd., and provided a significant shakedown for the new large deformation shell capability of the DYNA3D code. 15 refs., 3 figs.
Exceeding Expectations: Learnings from the FCV Learning Demo (Presentation)
Wipke, K.; Sprik, S.; Kurtz, J.; Ramsden, T.
2010-05-05
This presentation summarizes findings of the fuel cell vehicle learning demonstration of the Fuel Cell Technologies Program.
ORISE: Partnership with NLM to Develop E-learning Courses | How...
U.S. Department of Energy (DOE) all webpages (Extended Search)
of an effective online learning program requires many steps. The Specialized Information Services (SIS) Division of the National Library of Medicine sought support from ORAU...
Materials prediction via classification learning
Balachandran, Prasanna V.; Theiler, James; Rondinelli, James M.; Lookman, Turab
2015-08-25
In the paradigm of materials informatics for accelerated materials discovery, the choice of feature set (i.e. attributes that capture aspects of structure, chemistry and/or bonding) is critical. Ideally, the feature sets should provide a simple physical basis for extracting major structural and chemical trends and furthermore, enable rapid predictions of new material chemistries. Orbital radii calculated from model pseudopotential fits to spectroscopic data are potential candidates to satisfy these conditions. Although these radii (and their linear combinations) have been utilized in the past, their functional forms are largely justified with heuristic arguments. Here we show that machine learning methods naturally uncover the functional forms that mimic most frequently used features in the literature, thereby providing a mathematical basis for feature set construction without a priori assumptions. We apply these principles to study two broad materials classes: (i) wide band gap AB compounds and (ii) rare earth-main group RM intermetallics. The AB compounds serve as a prototypical example to demonstrate our approach, whereas the RM intermetallics show how these concepts can be used to rapidly design new ductile materials. In conclusion, our predictive models indicate that ScCo, ScIr, and YCd should be ductile, whereas each was previously proposed to be brittle.
Materials prediction via classification learning
Balachandran, Prasanna V.; Theiler, James; Rondinelli, James M.; Lookman, Turab
2015-08-25
In the paradigm of materials informatics for accelerated materials discovery, the choice of feature set (i.e. attributes that capture aspects of structure, chemistry and/or bonding) is critical. Ideally, the feature sets should provide a simple physical basis for extracting major structural and chemical trends and furthermore, enable rapid predictions of new material chemistries. Orbital radii calculated from model pseudopotential fits to spectroscopic data are potential candidates to satisfy these conditions. Although these radii (and their linear combinations) have been utilized in the past, their functional forms are largely justified with heuristic arguments. Here we show that machine learning methods naturallymore » uncover the functional forms that mimic most frequently used features in the literature, thereby providing a mathematical basis for feature set construction without a priori assumptions. We apply these principles to study two broad materials classes: (i) wide band gap AB compounds and (ii) rare earth-main group RM intermetallics. The AB compounds serve as a prototypical example to demonstrate our approach, whereas the RM intermetallics show how these concepts can be used to rapidly design new ductile materials. In conclusion, our predictive models indicate that ScCo, ScIr, and YCd should be ductile, whereas each was previously proposed to be brittle.« less
CRC handbook of nuclear reactors calculations. Vol. III
Ronen, Y.
1986-01-01
This handbook breaks down the complex field of nuclear reactor calculations into major steps. Each step presents a detailed analysis of the problems to be solved, the parameters involved, and the elaborate computer programs developed to perform the calculations. This book bridges the gap between nuclear reactor theory and the implementation of that theory, including the problems to be encountered and the level of confidence that should be given to the methods described. Volume III: Control Rods and Burnable Absorber Calculations. Perturbation Theory for Nuclear Reactor Analysis. Thermal Reactors Calculations. Fast Reactor Calculations. Seed-Blanket Reactors. Index.
U.S. Department of Energy (DOE) all webpages (Extended Search)
Fun with Big Sky Learning Fun with Big Sky Learning WHEN: Mar 21, 2015 11:00 AM - 2:00 PM WHERE: Bradbury Science Museum 1350 Central Ave, Los Alamos, New Mexico, USA CONTACT:...
Structural Simulation Toolkit. Lunch & Learn
Moore, Branden J.; Voskuilen, Gwendolyn Renae; Rodrigues, Arun F.; Hammond, Simon David; Hemmert, Karl Scott
2015-09-01
This is a presentation outlining a lunch and learn lecture for the Structural Simulation Toolkit, supported by Sandia National Laboratories.
Energy Efficiency Learning Activity | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
Website Website: learn.kidwind.orgsitesdefaultfilesenergyefficiency.pdf Cost: Free Language: English Logo: Energy Efficiency Learning Activity This lesson covers topics...
National Hydrogen Learning Demonstration Status | Department...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Learning Demonstration Status National Hydrogen Learning Demonstration Status Download presentation slides from the Fuel Cell Technologies Program webinar "National Hydrogen ...
Project Management Lessons Learned (PMLL) Repository | Department...
Information Systems Project Management Lessons Learned (PMLL) Repository Project Management Lessons Learned (PMLL) Repository The Department of Energy utilizes Project ...
Calculations supporting HyperVelocity Launcher development
Trucano, T.G.; Chhabildas, L.C.
1993-08-01
Sandia National Laboratories has developed a HyperVelocity Launcher (also referred to as HVL) in which a thin flier plate (nominally 1 mm thick) is launched to velocities in excess of 12 km/s. The length to diameter ratio of these launched flier plates varies from 0.02 to 0.06. The launch technique is based upon using structured, time-dependant, high-pressure, high-acceleration pulses to drive the flier plates. Such pulses are achieved by using a graded-density material to impact a stationary flier. A computational and experimental program at Sandia seeks to extend this technique to allow launching thick plates whose length-to-diameter ratio is 10 to 20 times larger than thin plates. Hydrodynamic codes are used to design modifications to the basic technique. The authors have controlled and used these effects to successfully launch a chunk-flier, consisting of 0.33 gm of titanium alloy, 0.3 cm thick by 0.6 cm in diameter, to a velocity of 10.2 km/s. This is the largest chunky size ever launched at this velocity from a gas gun configuration.
Paullin, W.L.
1999-07-01
The paper consists of a series of slides used in the presentation. They summarize the Root Learning Map process which is a tool that allows a company to modify its culture to improve productivity by allowing employees to have a vested interest in the outcome of the company. Educating the employees about different aspects of the organization is a major part of the process.
Larsen, Ross E.
2016-04-12
In this study, we introduce two simple tight-binding models, which we call fragment frontier orbital extrapolations (FFOE), to extrapolate important electronic properties to the polymer limit using electronic structure calculations on only a few small oligomers. In particular, we demonstrate by comparison to explicit density functional theory calculations that for long oligomers the energies of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and of the first electronic excited state are accurately described as a function of number of repeat units by a simple effective Hamiltonian parameterized from electronic structure calculations on monomers, dimers and, optionally,more » tetramers. For the alternating copolymer materials that currently comprise some of the most efficient polymer organic photovoltaic devices one can use these simple but rigorous models to extrapolate computed properties to the polymer limit based on calculations on a small number of low-molecular-weight oligomers.« less
A vortex panel method for calculating aircraft downwash on parachute trajectories
Fullerton, T.L.; Strickland, J.H.; Sundberg, W.D.
1991-01-01
This paper presents a discussion of a methodology of the paneled-wing method for calculating aircraft-induced wake velocities. This discussion will include a description of how an aircraft and its wake are represented by finite length vortex filaments, how the strength and location of these filaments are determined based upon aircraft characteristics and trajectory data, and how the induced velocity values are determined once the location and strength of the vortex filaments are known. Examples will be presented showing comparisons between induced velocity values calculated using both the paneled-wing method and Strickland's lifting line method. Comparison is also made between calculated results from the paneled-wing method and wind tunnel data collected in the wake of a scale model aircraft. Additional examples will show the effect of including aircraft downwash calculations in a trajectory analysis for a parachute-retarded store delivered via aircraft. 3 refs., 12 figs.
Relative Hazard and Risk Measure Calculation Methodology
Stenner, Robert D.; Strenge, Dennis L.; Elder, Matthew S.
2004-03-20
The relative hazard (RH) and risk measure (RM) methodology and computer code is a health risk-based tool designed to allow managers and environmental decision makers the opportunity to readily consider human health risks (i.e., public and worker risks) in their screening-level analysis of alternative cleanup strategies. Environmental management decisions involve consideration of costs, schedules, regulatory requirements, health hazards, and risks. The RH-RM tool is a risk-based environmental management decision tool that allows managers the ability to predict and track health hazards and risks over time as they change in relation to mitigation and cleanup actions. Analysis of the hazards and risks associated with planned mitigation and cleanup actions provides a baseline against which alternative strategies can be compared. This new tool allows managers to explore “what if scenarios,” to better understand the impact of alternative mitigation and cleanup actions (i.e., alternatives to the planned actions) on health hazards and risks. This new tool allows managers to screen alternatives on the basis of human health risk and compare the results with cost and other factors pertinent to the decision. Once an alternative or a narrow set of alternatives are selected, it will then be more cost-effective to perform the detailed risk analysis necessary for programmatic and regulatory acceptance of the selected alternative. The RH-RM code has been integrated into the PNNL developed Framework for Risk Analysis In Multimedia Environmental Systems (FRAMES) to allow the input and output data of the RH-RM code to be readily shared with the more comprehensive risk analysis models, such as the PNNL developed Multimedia Environmental Pollutant Assessment System (MEPAS) model.
Shell model calculation for Te and Sn isotopes in the vicinity of {sup 100}Sn
Yakhelef, A.; Bouldjedri, A.
2012-06-27
New Shell Model calculations for even-even isotopes {sup 104-108}Sn and {sup 106,108}Te, in the vicinity of {sup 100}Sn have been performed. The calculations have been carried out using the windows version of NuShell-MSU. The two body matrix elements TBMEs of the effective interaction between valence nucleons are obtained from the renormalized two body effective interaction based on G-matrix derived from the CD-bonn nucleon-nucleon potential. The single particle energies of the proton and neutron valence spaces orbitals are defined from the available spectra of lightest odd isotopes of Sb and Sn respectively.
Shonder, John A; Hughes, Patrick; Thornton, Jeff W.
1997-08-01
totaled, and by adjusting thermostat setpoints and outdoor air infiltration parameters, the models were matched to field-collected energy consumption data for the entire feeder. The energy conservation measures were then implemented in the calibrated model: the air source heat pumps were replaced by geothermal heat pumps (GHPs) with desuperheaters; hot water loads were reduced to account for the low-flow shower heads; and lighting loads were reduced to account for fixture delamping and replacement with compact fluorescent lights (CFLs). Our analysis of pre- and post-retrofit data (Shonder and Hughes, 1997) indicates that the retrofits have saved 30.3% of pre-retrofit electrical energy consumption on the feeder modeled in this paper. Using the method outlined, we have been able to predict this savings within 0.1% of its measured value, using only pre-construction energy consumption data, and data from one pilot test site. It is well-known that predictions of savings from energy conservation programs are often optimistic, especially in the case of residential retrofits. Fels and keating (1993) cite several examples of programs which achieved as little as 20% of the predicted energy savings. Factors which influence the sometimes large discrepancies between actual and predicted savings include changes in occupancy, take-back effects (in which more efficient system operation leads occupants to choose higher levels of comfort), and changes in base energy use (e.g. through purchase of additional appliances such as washing machines and clothes dryers). An even larger factor, perhaps, is the inaccuracy inherent in the engineering models (BLAST, DOE-2, etc.) commonly used to estimate building energy consumption, if these models are not first calibrated to site-monitored data. For example, prior estimates of base-wide savings from the Fort Polk ESPC were on the order of 40% of pre-retrofit electrical use; our analysis has shown the true savings for the entire project (which includes
Lessons learned bulletin. Number 2
Not Available
1994-05-01
During the past four years, the Department of Energy -- Savannah River Operations Office and the Westinghouse Savannah River Company (WSRC) Environmental Restoration (ER) Program completed various activities ranging from waste site investigations to closure and post closure projects. Critiques for lessons learned regarding project activities are performed at the completion of each project milestone, and this critique interval allows for frequent recognition of lessons learned. In addition to project related lessons learned, ER also performs lessons learned critiques. T`he Savannah River Site (SRS) also obtains lessons learned information from general industry, commercial nuclear industry, naval nuclear programs, and other DOE sites within the complex. Procedures are approved to administer the lessons learned program, and a database is available to catalog applicable lessons learned regarding environmental remediation, restoration, and administrative activities. ER will continue to use this database as a source of information available to SRS personnel.
Energy Cost Calculator for Urinals | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Urinals Energy Cost Calculator for Urinals Vary water cost, frequency of operation, and /or efficiency level. INPUT SECTION This calculator assumes that early replacement of a urinal or toilet will take place with 10 years of life remaining for existing fixture. Input the following data (if any parameter is missing, calculator will set to default value). Defaults Water Saving Product Urinal Urinal Gallons per Flush gpf 1.0 gpf Quantity to be Purchased 1 Water Cost (including waste water charges)
Calculation of Job Creation Through DOE Recovery Act Funding | Department
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
of Energy Calculation of Job Creation Through DOE Recovery Act Funding Calculation of Job Creation Through DOE Recovery Act Funding U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE) Weatherization Assistance Program, State Energy Program, and Energy Efficiency and Conservation Block Grant program notices calculating job creation under projects selected by states, local governments, Indian tribes, and overseas U.S. territories with funding under the 2009
Spin resonance strength calculation through single particle tracking for RHIC
Luo, Y.; Dutheil, Y.; Huang, H.; Meot, F.; Ranjbar, V.
2015-05-03
The strengths of spin resonances for the polarized-proton operation in the Relativistic Heavy Ion Collider are currently calculated with the code DEPOL, which numerically integrates through the ring based on an analytical approximate formula. In this article, we test a new way to calculate the spin resonance strengths by performing Fourier transformation to the actual transverse magnetic fields seen by a single particle traveling through the ring. Comparison of calculated spin resonance strengths is made between this method and DEPOL.
NERSC Calculations Provide Independent Confirmation of Global Land Warming
U.S. Department of Energy (DOE) all webpages (Extended Search)
Since 1901 Calculations Provide Independent Confirmation of Global Land Warming Since 1901 NERSC Calculations Provide Independent Confirmation of Global Land Warming Since 1901 September 9, 2013 Contact: Jon Bashor, jbashor@lbl.gov, 510-486-5849 campo.jpg These maps show the changes in air temperatures over land as measured using thermometers (left side) and as calculated by the 20th Century Reanalysis project (left side). While more than 80 percent of the observed variation is captured by
CALCULATION OF STOPPING POWER VALUES AND RANGES OF FAST IONS.
Energy Science and Technology Software Center (OSTI)
2003-03-18
STOPOW calculates a set of stopping power values and ranges of fast ions in matter for any materials. Furthermore STOPOW can calculate a set of values for one special auxiliary function (e.g. kinematic factors, track structure parameters, time of flight or correction factors in the stopping function) . The user chooses the physical units for stopping powers and ranges and the energy range for calculations.
Multigroup Radiation Transport in Supernova Light Curve Calculations...
Office of Scientific and Technical Information (OSTI)
SciTech Connect Search Results Technical Report: Multigroup Radiation Transport in Supernova Light Curve Calculations Citation Details In-Document Search Title: Multigroup ...
Multigroup Radiation Transport in Supernova Light Curve Calculations...
Office of Scientific and Technical Information (OSTI)
Technical Report: Multigroup Radiation Transport in Supernova Light Curve Calculations Citation Details In-Document Search Title: Multigroup Radiation Transport in Supernova Light ...
Wind Energy Finance (WEF): An Online Calculator for Economic...
U.S. Department of Energy (DOE) all webpages (Extended Search)
interested in owning or benefiting from wind energy projects * Applicants pursuing 2002 ... The program can also calculate minimum energy contract price when the user enters minimum ...
Calculations in Support of JAEA Experiments. Update Oct 2015
Goda, Joetta Marie; James, Michael R.
2015-10-16
An update on calculations provided in support of the Japanese Atomic Energy Agency (JAEA) experiments is summarized in PowerPoint form.
Resonance Raman Scattering of Rhodamine 6G as Calculated Using...
Office of Scientific and Technical Information (OSTI)
Functional Theory Citation Details In-Document Search Title: Resonance Raman Scattering of Rhodamine 6G as Calculated Using Time-Dependent Density Functional Theory The research ...
Leading-order calculation of electric conductivity in hot quantum...
Office of Scientific and Technical Information (OSTI)
Subject: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; ACTION INTEGRAL; CALCULATION METHODS; ELECTRIC CONDUCTIVITY; FEYNMAN DIAGRAM; GAUGE INVARIANCE; INTEGRAL EQUATIONS; QUANTUM ...
First Principles Calculations of Interfaces in Electrical Energy...
U.S. Department of Energy (DOE) all webpages (Extended Search)
Calculations of Interfaces in Electrical Energy Storage Systems PI Name: Larry Curtiss ... predictions needed to understand and design new materials for electrical energy storage. ...
EPA Climate Leaders Simplified GHG Emissions Calculator (SGEC...
Open Energy Information (Open El) [EERE & EIA]
Simplified GHG Emissions Calculator (SGEC) AgencyCompany Organization: United States Environmental Protection Agency Sector: Energy, Climate Focus Area: Industry, Greenhouse...
Energy savings estimates and cost benefit calculations for high...
Office of Scientific and Technical Information (OSTI)
Technical Report: Energy savings estimates and cost benefit calculations for high performance relocatable classrooms Citation Details In-Document Search Title: Energy savings ...
Measurement and Verification Plan and Savings Calculations Methods...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Methods Outline (IDIQ Attachment J-8) Measurement and Verification Plan and Savings Calculations Methods Outline (IDIQ Attachment J-8) Document outlines measurement and ...
A general higher-order remap algorithm for ALE calculations ...
Office of Scientific and Technical Information (OSTI)
The locations of the shock and contact discontinuity in the Riemann shock tube problem are well captured. Cercion demonstrates a high degree of symmetry when calculating the Sedov ...
Magnetic Field Line Tracing Calculations for Conceptual PFC Design...
Office of Scientific and Technical Information (OSTI)
enabling the investigation of high beta physics in a compact stellarator geometry. ... In this paper, we report on the magnetic field line tracing calculations used to evaluate ...
Combined local-density and dynamical mean field theory calculations...
Office of Scientific and Technical Information (OSTI)
Journal Article: Combined local-density and dynamical mean ... Citation Details In-Document Search Title: Combined ... This paper reports calculations for compressed Ce (4fsup ...
Erratum: Leading-order calculation of electric conductivity in...
Office of Scientific and Technical Information (OSTI)
Subject: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; CALCULATION METHODS; ELECTRIC CONDUCTIVITY; ERRORS; FEYNMAN DIAGRAM; QUANTUM ELECTRODYNAMICS Word Cloud More Like This Full ...
FEMP Solar Hot Water Calculator | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
Water Calculator AgencyCompany Organization: Federal Energy Management Program Sector: Energy Focus Area: Buildings Phase: Determine Baseline Topics: Baseline projection...
Tool for calculation of CO2 emissions from organisations | Open...
Open Energy Information (Open El) [EERE & EIA]
lt":0,"address":"","icon":"","group":"","inlineLabel":"","visitedicon":"" Hide Map Language: English Tool for calculation of CO2 emissions from organisations Screenshot...
Multigroup Radiation Transport in Supernova Light Curve Calculations...
Office of Scientific and Technical Information (OSTI)
Multigroup Radiation Transport in Supernova Light Curve Calculations Even, Wesley P. Los Alamos National Laboratory; Frey, Lucille H. Los Alamos National Laboratory; Fryer,...
Vehicle Cost Calculator Helps You Add Up the Savings | Department...
their options, the Energy Department's Clean Cities initiative just introduced the new Vehicle Cost Calculator and its accompanying widget on the Alternative Fuel and Advanced ...
Microscopic Calculation of Fission Fragment Energies for the...
Office of Scientific and Technical Information (OSTI)
these calculations also highlight the importance of local constraints on the fragments ... DOE Contract Number: W-7405-ENG-48 Resource Type: Technical Report Research Org: Lawrence ...
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. ...
A Perturbation Approach to Calculating the Behavior of Hulti...
Office of Scientific and Technical Information (OSTI)
A Perturbation Approach to Calculating the Behavior of Hulti-cell Radiofrequeocy Accelerating Strectures Citation Details In-Document Search Title: A Perturbation Approach to...
Oil-Consumption-Weighted GDP: Description, Calculation, and Comparison
U.S. Energy Information Administration (EIA) (indexed site)
Oil-Consumption-Weighted GDP: Description, Calculation, and Comparison Vipin Arora, Tyler ... accounts for the relative level of oil consumption within each of the component countries. ...
First Principles Calculations (and NMR Spectroscopy of Electrode...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
(and NMR Spectroscopy of Electrode Materials) First Principles Calculations (and NMR Spectroscopy of Electrode Materials) 2009 DOE Hydrogen Program and Vehicle Technologies Program ...
First Principles Calculations and NMR Spectroscopy of Electrode...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
and NMR Spectroscopy of Electrode Materials First Principles Calculations and NMR Spectroscopy of Electrode Materials 2011 DOE Hydrogen and Fuel Cells Program, and Vehicle ...
First Principles Calculations and NMR Spectroscopy of Electrode...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
and NMR Spectroscopy of Electrode Materials First Principles Calculations and NMR Spectroscopy of Electrode Materials 2009 DOE Hydrogen Program and Vehicle Technologies Program ...
IGES GHG Calculator For Solid Waste | Open Energy Information
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Assessment to Protect the Environment (GRAPE) Electricity Markets Analysis (EMA) Model Gold Standard Program Model ... further results The GHG Calculator for Solid Waste is a...
First Principles Calculations and NMR Spectroscopy of Electrode...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Materials: NMR First Principles Calculations and NMR Spectroscopy of Electrode Materials: NMR 2010 DOE Vehicle Technologies and Hydrogen Programs Annual Merit Review and Peer...
EPA - Rainfall Erosivity Factor Calculator webpage | Open Energy...
Open Energy Information (Open El) [EERE & EIA]
Not Provided DOI Not Provided Check for DOI availability: http:crossref.org Online Internet link for EPA - Rainfall Erosivity Factor Calculator webpage Citation Environmental...
Qualified Software for Calculating Commercial Building Tax Deductions
On this page you'll find a list of qualified computer software for calculating commercial building energy and power cost savings that meet federal tax incentive requirements.
Elmer, J.E.
1996-11-01
The US DOE Grand Junction Projects Office and its remediation contractor recently reached a major milestone by successfully managing one of the largest and most successful remediation projects of its kind in the world - the Uranium Mill Tailings Remedial Action Grand Junction Vicinity Properties project. This article reviews some of the primary lessons learned in the areas of project, cost management, and stakeholder involvement. 5 figs., 3 tabs.
NEPA Lessons Learned Questionnaire
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Lessons Learned Questionnaire Office of NEPA Policy and Compliance U.S. Department of Energy Preface Your timely completion of this questionnaire will aid the Office of NEPA Policy and Compliance in meeting its responsibility to foster continuing improvement of the Department of Energy's National Environmental Policy Act process. In accordance with DOE Order 451.1B, National Environmental Policy Act Compliance Program, NEPA Document Managers and NEPA Compliance Officers should fill out a
National Hydrogen Learning Demonstration
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Keith Wipke, Sam Sprik, Jennifer Kurtz, Todd Ramsden, Chris Ainscough, Genevieve Saur February 6, 2012 DOE's Informational Webinar Series National Hydrogen Learning Demonstration Status This presentation does not contain any proprietary, confidential, or otherwise restricted information NREL is a national laboratory of the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy operated by the Alliance for Sustainable Energy, LLC v8 National Renewable Energy Laboratory 2
U.S. Department of Energy (DOE) all webpages (Extended Search)
Lessons Learned Deploying a 100Gbps Network Steve Cotter Dept Head, Energy Sciences Network May 4, 2011 Enterprise Innovation Symposium Atlanta, GA Lawrence Berkeley National Laboratory U.S. Department of Energy | Office of Science Energy Sciences Network Overview Since 1986, directly supporting the DOE Office of Science's 27,000+ collaborators worldwide with advanced network services and collaboration tools One of two largest research and education (R&E) networks in the US * Transports
Linear beam-beam tune shift calculations for the Tevatron Collider
Johnson, D.
1989-01-12
A realistic estimate of the linear beam-beam tune shift is necessary for the selection of an optimum working point in the tune diagram. Estimates of the beam-beam tune shift using the ''Round Beam Approximation'' (RBA) have over estimated the tune shift for the Tevatron. For a hadron machine with unequal lattice functions and beam sizes, an explicit calculation using the beam size at the crossings is required. Calculations for various Tevatron lattices used in Collider operation are presented. Comparisons between the RBA and the explicit calculation, for elliptical beams, are presented. This paper discusses the calculation of the linear tune shift using the program SYNCH. Selection of a working point is discussed. The magnitude of the tune shift is influenced by the choice of crossing points in the lattice as determined by the pbar ''cogging effects''. Also discussed is current cogging procedures and presents results of calculations for tune shifts at various crossing points in the lattice. Finally, a comparison of early pbar tune measurements with the present linear tune shift calculations is presented. 17 refs., 13 figs., 3 tabs.
Finding new perovskite halides via machine learning
Pilania, Ghanshyam; Balachandran, Prasanna V.; Kim, Chiho; Lookman, Turab
2016-04-26
Advanced materials with improved properties have the potential to fuel future technological advancements. However, identification and discovery of these optimal materials for a specific application is a non-trivial task, because of the vastness of the chemical search space with enormous compositional and configurational degrees of freedom. Materials informatics provides an efficient approach toward rational design of new materials, via learning from known data to make decisions on new and previously unexplored compounds in an accelerated manner. Here, we demonstrate the power and utility of such statistical learning (or machine learning, henceforth referred to as ML) via building a support vectormore » machine (SVM) based classifier that uses elemental features (or descriptors) to predict the formability of a given ABX3 halide composition (where A and B represent monovalent and divalent cations, respectively, and X is F, Cl, Br, or I anion) in the perovskite crystal structure. The classification model is built by learning from a dataset of 185 experimentally known ABX3 compounds. After exploring a wide range of features, we identify ionic radii, tolerance factor, and octahedral factor to be the most important factors for the classification, suggesting that steric and geometric packing effects govern the stability of these halides. As a result, the trained and validated models then predict, with a high degree of confidence, several novel ABX3 compositions with perovskite crystal structure.« less
Johnson, Jason K; Chertkov, Michael; Netrapalli, Praneeth
2010-11-12
Inference and learning of graphical models are both well-studied problems in statistics and machine learning that have found many applications in science and engineering. However, exact inference is intractable in general graphical models, which suggests the problem of seeking the best approximation to a collection of random variables within some tractable family of graphical models. In this paper, we focus our attention on the class of planar Ising models, for which inference is tractable using techniques of statistical physics [Kac and Ward; Kasteleyn]. Based on these techniques and recent methods for planarity testing and planar embedding [Chrobak and Payne], we propose a simple greedy algorithm for learning the best planar Ising model to approximate an arbitrary collection of binary random variables (possibly from sample data). Given the set of all pairwise correlations among variables, we select a planar graph and optimal planar Ising model defined on this graph to best approximate that set of correlations. We present the results of numerical experiments evaluating the performance of our algorithm.
BENCHMARKING UPGRADED HOTSPOT DOSE CALCULATIONS AGAINST MACCS2 RESULTS
Brotherton, Kevin
2009-04-30
The radiological consequence of interest for a documented safety analysis (DSA) is the centerline Total Effective Dose Equivalent (TEDE) incurred by the Maximally Exposed Offsite Individual (MOI) evaluated at the 95th percentile consequence level. An upgraded version of HotSpot (Version 2.07) has been developed with the capabilities to read site meteorological data and perform the necessary statistical calculations to determine the 95th percentile consequence result. These capabilities should allow HotSpot to join MACCS2 (Version 1.13.1) and GENII (Version 1.485) as radiological consequence toolbox codes in the Department of Energy (DOE) Safety Software Central Registry. Using the same meteorological data file, scenarios involving a one curie release of {sup 239}Pu were modeled in both HotSpot and MACCS2. Several sets of release conditions were modeled, and the results compared. In each case, input parameter specifications for each code were chosen to match one another as much as the codes would allow. The results from the two codes are in excellent agreement. Slight differences observed in results are explained by algorithm differences.
Dose Calculation Evolution for Internal Organ Irradiation in Humans
Jimenez V, Reina A.
2007-10-26
The International Commission of Radiation Units (ICRU) has established through the years, a discrimination system regarding the security levels on the prescription and administration of doses in radiation treatments (Radiotherapy, Brach therapy, Nuclear Medicine). The first level is concerned with the prescription and posterior assurance of dose administration to a point of interest (POI), commonly located at the geometrical center of the region to be treated. In this, the effects of radiation around that POI, is not a priority. The second level refers to the dose specifications in a particular plane inside the patient, mostly the middle plane of the lesion. The dose is calculated to all the structures in that plane regardless if they are tumor or healthy tissue. In this case, the dose is not represented by a point value, but by level curves called 'isodoses' as in a topographic map, so you can assure the level of doses to this particular plane, but it also leave with no information about how this values go thru adjacent planes. This is why the third level is referred to the volumetrical description of doses so these isodoses construct now a volume (named 'cloud') that give us better assurance about tissue irradiation around the volume of the lesion and its margin (sub clinical spread or microscopic illness). This work shows how this evolution has resulted, not only in healthy tissue protection improvement but in a rise of tumor control, quality of life, better treatment tolerance and minimum permanent secuelae.
Code System to Calculate Stress-Strains from Transient Pressures.
Energy Science and Technology Software Center (OSTI)
2000-04-28
Version 00 The SPIRT (Stress-strains from Pressures Instigated by Reactor Transients) program was developed to predict the pressure generated by the rapid dispersal of molten UO2 from power-reactor-type fuel rods into the coolant water. This rapid dispersal of molten fuel results from very high-power excursions initiated by the rapid insertion of reactivity. SPIRT was used in the safety analyses of the ATR and ETR. The program can analyze the response of one-dimensional plane, cylindrical, andmore » spherical geometric configurations to pressure-generating heat sources with free-surface or fixed-surface boundary conditions. SPIRT can calculate the response of systems to the dispersal of hot fuel particles as a function of the following variables: enthalpy of fuel at time of dispersal, rate at which fuel is dispersed, size of dispersed fuel droplets, dispersal density of fuel (grams of fuel dispersed per cc of water), quality of water at time of fuel dispersal, enthalpy of water at time of fuel dispersal, system pressure at time of fuel dispersal, and the size and constituency of the medium enveloping the dispersed fuel. By holding all but one of the listed variables constant, and varying that one, the program computes the relative effect of that variable upon the response of systems to the dispersal of hot fuel. SPIRT exists as two releases one, written for UO2 fuel is called SPIRTU; the second, for uranium-aluminide fuel is identified as SPIRTA.« less
A new endwall model for axial compressor throughflow calculations
Dunham, J.
1995-10-01
It is well recognized that the endwall regions of a compressor--in which the annulus wall flow interacts with the mainstream flow--have a major influence on its efficiency and surge margin. Despite many attempts over the years to predict the very complex flow patterns in the endwall regions, current compressor design methods still rely largely on empirical estimates of the aerodynamic losses and flow angle deviations in these regions. This paper describes a new phenomenological model of the key endwall flow phenomena treated in a circumferentially averaged way. It starts from Hirsch and de Ruyck`s annulus wall boundary layer approach, but makes some important changes. The secondary vorticities arising from passage secondary flows and from tip clearance flows are calculated. Then the radial interchanges of momentum, energy, and entropy arising from both diffusion and convection are estimated. The model is incorporated into a streamline curvature program. The empirical blade force defect terms in the boundary layers are selected from cascade data. The effectiveness of the method is illustrated by comparing the predictions with experimental results on both low-speed and high-speed multistage compressors. It is found that the radial variation of flow parameters is quite well predicted, and so is the overall performance, except when significant endwall stall occurs.
View Factor Calculation for Three-Dimensional Geometries.
1989-06-20
Version 00 MCVIEW calculates the radiation geometric view factor between surfaces for three dimensional geometries with and without interposed third surface obstructions. It was developed to calculate view factors for input data to heat transfer analysis programs such as SCA-03/TRUMP, SCA-01/HEATING-5 and PSR-199/HEATING-6.
Parameters of lossy cavity resonators calculated by the finite element method
Groiss, S.; Bardi, I.; Biro, O.; Preis, K.; Richter, K.R.
1996-05-01
The calculation of the resonance frequency and quality factor of closed or aperture coupled cavity resonators with volume and wall losses by an edge finite element method is discussed. An efficient solver is developed to solve the complex nonlinear eigenvalue problem. The effect of the roughness of the walls on the quality factor is taken approximately into account.
Yang, W.; Wu, H.; Cao, L.
2012-07-01
More and more MOX fuels are used in all over the world in the past several decades. Compared with UO{sub 2} fuel, it contains some new features. For example, the neutron spectrum is harder and more resonance interference effects within the resonance energy range are introduced because of more resonant nuclides contained in the MOX fuel. In this paper, the wavelets scaling function expansion method is applied to study the resonance behavior of plutonium isotopes within MOX fuel. Wavelets scaling function expansion continuous-energy self-shielding method is developed recently. It has been validated and verified by comparison to Monte Carlo calculations. In this method, the continuous-energy cross-sections are utilized within resonance energy, which means that it's capable to solve problems with serious resonance interference effects without iteration calculations. Therefore, this method adapts to treat the MOX fuel resonance calculation problem natively. Furthermore, plutonium isotopes have fierce oscillations of total cross-section within thermal energy range, especially for {sup 240}Pu and {sup 242}Pu. To take thermal resonance effect of plutonium isotopes into consideration the wavelet scaling function expansion continuous-energy resonance calculation code WAVERESON is enhanced by applying the free gas scattering kernel to obtain the continuous-energy scattering source within thermal energy range (2.1 eV to 4.0 eV) contrasting against the resonance energy range in which the elastic scattering kernel is utilized. Finally, all of the calculation results of WAVERESON are compared with MCNP calculation. (authors)
Application of RAD-BCG calculator to Hanford's 300 area shoreline characterization dataset
Antonio, Ernest J.; Poston, Ted M.; Tiller, Brett L.; Patton, Gene W.
2003-07-01
Abstract. In 2001, a multi-agency study was conducted to characterize potential environmental effects from radiological and chemical contaminants on the near-shore environment of the Columbia River at the 300 Area of the U.S. Department of Energy’s Hanford Site. Historically, the 300 Area was the location of nuclear fuel fabrication and was the main location for research and development activities from the 1940s until the late 1980s. During past waste handling practices uranium, copper, and other heavy metals were routed to liquid waste streams and ponds near the Columbia River shoreline. The Washington State Department of Health and the Pacific Northwest National Laboratory’s Surface Environmental Surveillance Project sampled various environmental components including river water, riverbank spring water, sediment, fishes, crustaceans, bivalve mollusks, aquatic insects, riparian vegetation, small mammals, and terrestrial invertebrates for analyses of radiological and chemical constituents. The radiological analysis results for water and sediment were used as initial input into the RAD-BCG Calculator. The RAD-BCG Calculator, a computer program that uses an Excel® spreadsheet and Visual Basic® software, showed that maximum radionuclide concentrations measured in water and sediment were lower than the initial screening criteria for concentrations to produce dose rates at existing or proposed limits. Radionuclide concentrations measured in biota samples were used to calculate site-specific bioaccumulation coefficients (Biv) to test the utility of the RAD-BCG-Calculator’s site-specific screening phase. To further evaluate site-specific effects, the default Relative Biological Effect (RBE) for internal alpha particle emissions was reduced by half and the program’s kinetic/allometric calculation approach was initiated. The subsequent calculations showed the initial RAD-BCG Calculator results to be conservative, which is appropriate for screening purposes.
A complexity analysis of space-bounded learning algorithms for the constraint satisfaction problem
Bayardo, R.J. Jr.; Miranker, D.P.
1996-12-31
Learning during backtrack search is a space-intensive process that records information (such as additional constraints) in order to avoid redundant work. In this paper, we analyze the effects of polynomial-space-bounded learning on runtime complexity of backtrack search. One space-bounded learning scheme records only those constraints with limited size, and another records arbitrarily large constraints but deletes those that become irrelevant to the portion of the search space being explored. We find that relevance-bounded learning allows better runtime bounds than size-bounded learning on structurally restricted constraint satisfaction problems. Even when restricted to linear space, our relevance-bounded learning algorithm has runtime complexity near that of unrestricted (exponential space-consuming) learning schemes.
Lessons Learned | The Ames Laboratory
U.S. Department of Energy (DOE) all webpages (Extended Search)
Services » Project Management » Lessons Learned Lessons Learned The Department of Energy utilizes project management lessons learned (PMLL) in the execution of DOE capital asset projects to improve current and future projects. Integrated Project Team's (IPTs), both from the Contractor and Federal staff, submit the PMLLs during the execution of capital asset projects. These first-hand accounts address the challenges they encountered and the solutions they devised to achieve improvement. Per DOE
Machine Learning A Scientific Method
U.S. Department of Energy (DOE) all webpages (Extended Search)
Machine Learning A Scientific Method or Just a Bag of Tools? Don Hush Machine Learning Team Group CCS-3, Los Alamos National Laboratory Los Alamos National Laboratory LAUR Number 06-2338 - p.1/30 Machine Learning Toolbox Fisher's Linear Discriminant Nearest Neighbor Neural Networks (backprop) Decision Trees (CART, C4.5) Boosting Support Vector Machines K-Means Clustering Principle Component Analysis (PCA) Expectation-Maximization (EM) ... and many more Los Alamos National Laboratory LAUR Number
Learning and Workforce Development | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Services » Learning and Workforce Development Learning and Workforce Development Learning Learn about our learning and development planning, mandatory training compliance reporting, and professional skills and technical training. Workforce Development Find links to services that we provide to support our DOE employees through our corporate assessment, evaluation, organizational development and leadership development. Browse by Role Search for tools, information, and programs specific to your
Lattice calculation of hadronic light-by-light contribution to the muon anomalous magnetic moment
Blum, Thomas; Christ, Norman; Hayakawa, Masashi; Izubuchi, Taku; Jin, Luchang; Lehner, Christoph
2016-01-12
The quark-connected part of the hadronic light-by-light scattering contribution to the muon’s anomalous magnetic moment is computed using lattice QCD with chiral fermions. Here we report several significant algorithmic improvements and demonstrate their effectiveness through specific calculations which show a reduction in statistical errors by more than an order of magnitude. The most realistic of these calculations is performed with a near-physical 171 MeV pion mass on a (4.6 fm)3 spatial volume using the 323×64 Iwasaki+DSDR gauge ensemble of the RBC/UKQCD Collaboration.
Liu, Qingfu; Kogan, Y.L.; Lilly, D.K.; Khairoutdinov, M.P.
1997-10-15
A variational optimization (VO) method that requires specification of only one variable in each bin size for condensation and evaporation calculations in an Eulerian drop-size framework is proposed. The method is tested against the exact solution given by the Lagrangian method using more than 15000 spectra selected from experiments with a three-dimensional large eddy simulation model with explicit microphysics. The results show that the VO method not only conserves the integral parameters of the spectrum, such as drop number, mean radius, liquid water content, and the effective radius, but also provides an accurate calculation of the spectrum itself.
U.S. Department of Energy (DOE) all webpages (Extended Search)
Fun with Big Sky Learning Fun with Big Sky Learning WHEN: Mar 21, 2015 11:00 AM - 2:00 PM WHERE: Bradbury Science Museum 1350 Central Ave, Los Alamos, New Mexico, USA CONTACT: Jessica Privette 505 667-0375 CATEGORY: Bradbury INTERNAL: Calendar Login Big Sky Learning Event Description Bring your kids and teens to the museum for an afternoon of "maker-space" activities with Big Sky Learning. Participants will be able to: Build their own Shake Bot-a small simple robot that shakes-and take
Learning Experiences | Argonne National Laboratory
U.S. Department of Energy (DOE) all webpages (Extended Search)
Argonne Education provides a variety of learning opportunities to enhance middle and high school math, science and comptuer science curriculum. We offer programs that strengthen ...
Lessons Learned | Department of Energy
U.S. Department of Energy (DOE) all webpages (Extended Search)
Lessons Learned Articles: NQA-1: An Overview for Federal Project Directors LINAC Coherent Light Source The Role of the Federal Project Director: Lessons from the National Ignition ...
Learning from Roman Seawater Concrete
U.S. Department of Energy (DOE) all webpages (Extended Search)
Learning from Roman Seawater Concrete Print The material secrets of a concrete Roman breakwater that has spent the last 2000 years submerged in the Mediterranean Sea have been...
On calculating the equilibrium structure of molecular crystals.
Mattsson, Ann Elisabet; Wixom, Ryan R.; Mattsson, Thomas Kjell Rene
2010-03-01
The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions.
Radioactive Dose Assessment and NRC Verification of Licensee Dose Calculation.
Energy Science and Technology Software Center (OSTI)
1994-09-16
Version 00 PCDOSE was developed for the NRC to perform calculations to determine radioactive dose due to the annual averaged offsite release of liquid and gaseous effluent by U.S commercial nuclear power facilities. Using NRC approved dose assessment methodologies, it acts as an inspector's tool for verifying the compliance of the facility's dose assessment software. PCDOSE duplicates the calculations of the GASPAR II mainframe code as well as calculations using the methodologices of Reg. Guidemore » 1.109 Rev. 1 and NUREG-0133 by optional choice.« less
CRC handbook of nuclear reactors calculations. Vol. II
Ronen, Y.
1986-01-01
This handbook breaks down the complex field of nuclear reactor calculations into major steps. Each step presents a detailed analysis of the problems to be solved, the parameters involved, and the elaborate computer programs developed to perform the calculations. This book bridges the gap between nuclear reactor theory and the implementation of that theory, including the problems to be encountered and the level of confidence that should be given to the methods described. Volume II: Monte Carlo Calculations for Nuclear Reactors. In-Core Management of Four Reactor Types. In-Core Management in CANDU-PHW Reactors. Reactor Dynamics. The Theory of Neutron Leakage in Reactor Lattices. Index.
U.S. Department of Energy (DOE) all webpages (Extended Search)
Effects of particles with large gyroradii on resistive magnetohydrodynamic stability V. A. Svidzinski and S. C. Prager University of Wisconsin-Madison, Madison, Wisconsin 53706 ͑Received 19 September 2003; accepted 25 November 2003͒ Fast ions in tokamaks are known to have a significant influence on global plasma instabilities. In normal mode analyses for tokamaks, the perturbed electric and magnetic fields have been evaluated at the position of the particle's guiding center. The effect of
Explicitly correlated Gaussian calculations of the {sup 2}D Rydberg states of the boron atom
Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik
2012-08-14
Accurate non-relativistic variational calculations are performed for the seven lowest members of the {sup 2}D Rydberg series (1s{sup 2}2s2p{sup 2}, and 1s{sup 2}2s{sup 2}nd, n= 3, Horizontal-Ellipsis , 8) of the boron atom. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian basis functions and the effect of the finite nuclear mass is directly included in the calculations allowing for determining the isotopic shifts of the energy levels. The Gaussian basis is optimized independently for each state with the aid of the analytic energy gradient with respect to the Gaussian parameters. The calculations represent the highest accuracy level currently achievable for the considered states. The computed energies are compared with the available experimental data.
Emergency Doses (ED) - Revision 3: A calculator code for environmental dose computations
Rittmann, P.D.
1990-12-01
The calculator program ED (Emergency Doses) was developed from several HP-41CV calculator programs documented in the report Seven Health Physics Calculator Programs for the HP-41CV, RHO-HS-ST-5P (Rittman 1984). The program was developed to enable estimates of offsite impacts more rapidly and reliably than was possible with the software available for emergency response at that time. The ED - Revision 3, documented in this report, revises the inhalation dose model to match that of ICRP 30, and adds the simple estimates for air concentration downwind from a chemical release. In addition, the method for calculating the Pasquill dispersion parameters was revised to match the GENII code within the limitations of a hand-held calculator (e.g., plume rise and building wake effects are not included). The summary report generator for printed output, which had been present in the code from the original version, was eliminated in Revision 3 to make room for the dispersion model, the chemical release portion, and the methods of looping back to an input menu until there is no further no change. This program runs on the Hewlett-Packard programmable calculators known as the HP-41CV and the HP-41CX. The documentation for ED - Revision 3 includes a guide for users, sample problems, detailed verification tests and results, model descriptions, code description (with program listing), and independent peer review. This software is intended to be used by individuals with some training in the use of air transport models. There are some user inputs that require intelligent application of the model to the actual conditions of the accident. The results calculated using ED - Revision 3 are only correct to the extent allowed by the mathematical models. 9 refs., 36 tabs.
Ab-initio Reaction Calculations for Carbon-12 (ESP Technical...
Office of Scientific and Technical Information (OSTI)
Ab-initio Reaction Calculations for Carbon-12 (ESP Technical Report): ALCF-2 Early Science Program Technical Report Citation Details In-Document Search Title: Ab-initio Reaction ...
Ab-initio Reaction Calculations for Carbon-12 (ESP Technical...
Office of Scientific and Technical Information (OSTI)
for Carbon-12 (ESP Technical Report): ALCF-2 Early Science Program Technical Report Citation Details In-Document Search Title: Ab-initio Reaction Calculations for Carbon-12 (ESP ...
Property:Building/MeanAnnualTempCalculationPeriod | Open Energy...
Open Energy Information (Open El) [EERE & EIA]
Property Edit with form History Property:BuildingMeanAnnualTempCalculationPeriod Jump to: navigation, search This is a property of type Number. Mean annual temperature during the...
Fragment Yields Calculated in a Time-Dependent Microscopic Theory...
Office of Scientific and Technical Information (OSTI)
Fragment Yields Calculated in a Time-Dependent Microscopic Theory of Fission Citation ... Word Cloud More Like This Full Text preview image File size NAView Full Text View Full ...
NSRD-2015-TD01, Technical Report for Calculations of Atmospheric...
Q. This parameter appears in the calculation of radiological dose at the onsite receptor location (co-located worker at 100 meters) in safety analysis of DOE nuclear facilities. ...
A computer program for HVDC converter station RF noise calculations
Kasten, D.G.; Caldecott, R.; Sebo, S.A. . Dept. of Electrical Engineering); Liu, Y. . Bradley Dept. of Electrical Engineering)
1994-04-01
HVDC converter station operations generate radio frequency (RF) electromagnetic (EM) noise which could interfere with adjacent communication and computer equipment, and carrier system operations. A generic Radio Frequency Computer Analysis Program (RAFCAP) for calculating the EM noise generated by valve ignition of a converter station has been developed as part of a larger project. The program calculates RF voltages, currents, complex power, ground level electric field strength and magnetic flux density in and around an HVDC converter station. The program requires the converter station network to be represented by frequency dependent impedance functions. Comparisons of calculated and measured values are given for an actual HVDC station to illustrate the validity of the program. RAFCAP is designed to be used by engineers for the purpose of calculating the RF noise produced by the igniting of HVDC converter valves.
Comparative study of defect transition energy calculation methods...
Office of Scientific and Technical Information (OSTI)
Comparative study of defect transition energy calculation methods: The case of oxygen vacancy in In2O3 and ZnO Prev Next Title: Comparative study of defect transition energy ...
Calculate Gas Phase Transport Properties of Pure Species and Mixtures
Energy Science and Technology Software Center (OSTI)
1997-10-20
DRFM is a set of routines and data bases used to calculate gas phase transport properties of pure species and mixtures. The program(s) may stand alone or may be used as part of a larger simulation.
Evaluated Neutron Nuclear Data for Reactor Physics Calculations.
Energy Science and Technology Software Center (OSTI)
1988-09-15
Version 00 The data file KEDAK contains the evaluated neutron nuclear data for a number of materials important for the reactor physics, specific physical experiments, burn up calculations, shielding and other applications.
Dose Rate Calculations for Rotary Mode Core Sampling Exhauster
FOUST, D.J.
2000-10-26
This document provides the calculated estimated dose rates for three external locations on the Rotary Mode Core Sampling (RMCS) exhauster HEPA filter housing, per the request of Characterization Field Engineering.
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 ...
HVAC Right-Sizing Part 1: Calculating Loads
This webinar, presented by IBACOS (a Building America Research Team) will highlight the key criteria required to create accurate heating and cooling load calculations, following the guidelines of the Air Conditioning Contractors of America (ACCA) Manual J version 8
Lessons Learned Quarterly Report, June 2004
Office of Energy Efficiency and Renewable Energy (EERE)
Welcome to the 39th quarterly report on lessons learned in the NEPA process. In this issue we are continuing a multi-part examination of lessons learned from Lessons Learned.
Lessons Learned Quarterly Report, March 2004
Welcome to the 38th quarterly report on lessons learned in the NEPA process. In this issue we are continuing a multi-part examination of lessons learned from Lessons Learned.
Lessons Learned Quarterly Report, December 2003
Welcome to the 37th quarterly report on lessons learned in the NEPA process. In this issue we are starting a multi-part examination of lessons learned from Lessons Learned.
Utility Energy Service Contracts - Lessons Learned
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Contracts-Lessons Learned Utility Energy Services Contracts Lessons Learned Water Conservation Negotiating Financing Lowering Finance Rates Utility Energy Service Contracts-Lessons Learned 2 -- FEDERAL ENERGY MANAGEMENT PROGRAM Contents Introduction .............................................................................................................................................................................3 Financing Utility Energy Services Contracts
Radionuclide release calculations for selected severe accident scenarios
Denning, R.S.; Leonard, M.T.; Cybulskis, P.; Lee, K.W.; Kelly, R.F.; Jordan, H.; Schumacher, P.M.; Curtis, L.A. )
1990-08-01
This report provides the results of source term calculations that were performed in support of the NUREG-1150 study. Severe Accident Risks: An Assessment for Five US Nuclear Power Plants.'' This is the sixth volume of a series of reports. It supplements results presented in the earlier volumes. Analyses were performed for three of the NUREG-1150 plants: Peach Bottom, a Mark I, boiling water reactor; Surry, a subatmospheric containment, pressurized water reactor; and Sequoyah, an ice condenser containment, pressurized water reactor. Complete source term results are presented for the following sequences: short term station blackout with failure of the ADS system in the Peach Bottom plant; station blackout with a pump seal LOCA for the Surry plant; station blackout with a pump seal LOCA in the Sequoyah plant; and a very small break with loss of ECC and spray recirculation in the Sequoyah plant. In addition, some partial analyses were performed which did not require running all of the modules of the Source Term Code Package. A series of MARCH3 analyses were performed for the Surry and Sequoyah plants to evaluate the effects of alternative emergency operating procedures involving primary and secondary depressurization on the progress of the accident. Only thermal-hydraulic results are provided for these analyses. In addition, three accident sequences were analyzed for the Surry plant for accident-induced failure of steam generator tubes. In these analyses, only the transport of radionuclides within the primary system and failed steam generator were examined. The release of radionuclides to the environment is presented for the phase of the accident preceding vessel meltthrough. 17 refs., 176 figs., 113 tabs.
A Framework for Lattice QCD Calculations on GPUs
Winter, Frank; Clark, M.A.; Edwards, Robert G.; Joo, Balint
2014-08-01
Computing platforms equipped with accelerators like GPUs have proven to provide great computational power. However, exploiting such platforms for existing scientific applications is not a trivial task. Current GPU programming frameworks such as CUDA C/C++ require low-level programming from the developer in order to achieve high performance code. As a result porting of applications to GPUs is typically limited to time-dominant algorithms and routines, leaving the remainder not accelerated which can open a serious Amdahl's law issue. The lattice QCD application Chroma allows to explore a different porting strategy. The layered structure of the software architecture logically separates the data-parallel from the application layer. The QCD Data-Parallel software layer provides data types and expressions with stencil-like operations suitable for lattice field theory and Chroma implements algorithms in terms of this high-level interface. Thus by porting the low-level layer one can effectively move the whole application in one swing to a different platform. The QDP-JIT/PTX library, the reimplementation of the low-level layer, provides a framework for lattice QCD calculations for the CUDA architecture. The complete software interface is supported and thus applications can be run unaltered on GPU-based parallel computers. This reimplementation was possible due to the availability of a JIT compiler (part of the NVIDIA Linux kernel driver) which translates an assembly-like language (PTX) to GPU code. The expression template technique is used to build PTX code generators and a software cache manages the GPU memory. This reimplementation allows us to deploy an efficient implementation of the full gauge-generation program with dynamical fermions on large-scale GPU-based machines such as Titan and Blue Waters which accelerates the algorithm by more than an order of magnitude.
Roof Savings Calculator Suite () | SciTech Connect
Office of Scientific and Technical Information (OSTI)
Software: Roof Savings Calculator Suite Citation Details Software Request Title: Roof Savings Calculator Suite The software options currently supported by the simulation engine can be seen/experienced at www.roofcalc.com. It defaults all values to national averages with options to test a base-case (residential or commercial) building versus a comparison building with inputs for building type, location, building vintage, conditioned area, number of floors, and window-to-wall ratio, cooling system
Probing Actinide Electronic Structure through Pu Cluster Calculations
Ryzhkov, Mickhail V.; Mirmelstein, Alexei; Yu, Sung-Woo; Chung, Brandon W.; Tobin, James G.
2013-02-26
The calculations for the electronic structure of clusters of plutonium have been performed, within the framework of the relativistic discrete-variational method. Moreover, these theoretical results and those calculated earlier for related systems have been compared to spectroscopic data produced in the experimental investigations of bulk systems, including photoelectron spectroscopy. Observation of the changes in the Pu electronic structure as a function of size provides powerful insight for aspects of bulk Pu electronic structure.
Energy Cost Calculator for Commercial Ice Machines | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Ice Machines Energy Cost Calculator for Commercial Ice Machines Vary capacity size, energy cost, hours of operation, and /or efficiency level. INPUT SECTION Input the following data (if any parameter is missing, calculator will set to default value). Defaults Type of Ice Cube Machine Ice Making Head Self-Contained Remote Condensing Unit Ice Making Head Type of Condenser Air Cooled Water Cooled Air Cooled Ice Harvest Rate (lbs. ice per 24 hrs.) lbs. per 24 hrs. 500 lbs. per 24 hrs. Energy
Energy Cost Calculator for Compact Fluorescent Lamps | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Compact Fluorescent Lamps Energy Cost Calculator for Compact Fluorescent Lamps This tool calculates the payback period for your calc retrofit project. Modify the default values to suit your project requirements. Existing incandescent lamp wattage Watts Incandescent lamp cost dollars Incandescent lamp life 1000 hours calc wattage Watts calc cost dollars calc life (6000 hours for moderate use, 10000 hours for high use) 8000 hours Number of lamps in retrofit project Hours operating per week hours
Multigroup Radiation Transport in Supernova Light Curve Calculations
Office of Scientific and Technical Information (OSTI)
(Technical Report) | SciTech Connect Multigroup Radiation Transport in Supernova Light Curve Calculations Citation Details In-Document Search Title: Multigroup Radiation Transport in Supernova Light Curve Calculations Authors: Even, Wesley P. [1] ; Frey, Lucille H. [1] ; Fryer, Christopher L. [1] ; Young, Patrick [2] + Show Author Affiliations Los Alamos National Laboratory Arizona State University Publication Date: 2013-04-29 OSTI Identifier: 1077017 Report Number(s): LA-UR-13-23060 DOE
Comparison of Methods for Calculating Radiative Heat Transfer
Schock, Alfred; Abbate, M J
2012-01-19
Various approximations for calculating radioactive heat transfer between parallel surfaces are evaluated. This is done by applying the approximations based on total emissivities to a special case of known spectral emissivities, for which exact heat transfer calculations are possible. Comparison of results indicates that the best approximation is obtained by basing the emissivity of the receiving surface primarily on the temperature of the emitter. A specific model is shown to give excellent agreement over a very wide range of values.
Quantum Monte Carlo Calculations in Nuclear Theory | Argonne Leadership
U.S. Department of Energy (DOE) all 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
Strategy Guideline. Accurate Heating and Cooling Load Calculations
Burdick, Arlan
2011-06-01
This guide presents the key criteria required to create accurate heating and cooling load calculations and offers examples of the implications when inaccurate adjustments are applied to the HVAC design process. The guide shows, through realistic examples, how various defaults and arbitrary safety factors can lead to significant increases in the load estimate. Emphasis is placed on the risks incurred from inaccurate adjustments or ignoring critical inputs of the load calculation.
Strategy Guideline: Accurate Heating and Cooling Load Calculations
Burdick, A.
2011-06-01
This guide presents the key criteria required to create accurate heating and cooling load calculations and offers examples of the implications when inaccurate adjustments are applied to the HVAC design process. The guide shows, through realistic examples, how various defaults and arbitrary safety factors can lead to significant increases in the load estimate. Emphasis is placed on the risks incurred from inaccurate adjustments or ignoring critical inputs of the load calculation.
CRC handbook of nuclear reactors calculations. Vol. I
Ronen, Y.
1986-01-01
This handbook breaks down the complex field of nuclear reactor calculations into major steps. Each step presents a detailed analysis of the problems to be solved, the parameters involved, and the elaborate computer programs developed to perform the calculations. This book bridges the gap between nuclear reactor theory and the implementation of that theory, including the problems to be encountered and the level of confidence that should be given to the methods described.
How to Calculate the True Cost of Steam
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
A BestPractices Steam Technical Brief How To Calculate The True Cost of Steam U.S. Department of Energy Energy Efficiency and Renewable Energy Bringing you a prosperous future where energy is clean, abundant, reliable, and affordable Industrial Technologies Program Boosting the productivity and competitiveness of U.S. industry through improvements in energy and environmental performance How To Calculate The True Cost of Steam Knowing the correct cost of steam is important for many reasons, and
Basis functions for electronic structure calculations on spheres
Gill, Peter M. W. Loos, Pierre-François Agboola, Davids
2014-12-28
We introduce a new basis function (the spherical Gaussian) for electronic structure calculations on spheres of any dimension D. We find general expressions for the one- and two-electron integrals and propose an efficient computational algorithm incorporating the Cauchy-Schwarz bound. Using numerical calculations for the D = 2 case, we show that spherical Gaussians are more efficient than spherical harmonics when the electrons are strongly localized.
Thermal calculations pertaining to experiments in the Yucca Mountain Exploratory Shaft
Montan, D.N.
1986-03-01
A series of thermal calculations have been presented that appear to satisfy the needs for design of the Yucca Mountain Exploratory Shaft Tests. The accuracy of the modeling and calculational techniques employed probably exceeds the accuracy of the thermal properties used. The rather close agreement between simple analytical methods (the PLUS Family) and much more complex methods (TRUMP) suggest that the PLUS Family might be appropriate during final design to model, in a single calculation, the entire test array and sequence. Before doing further calculations it is recommended that all available thermal property information be critically evaluated to determine "best" values to be used for conductivity and saturation. Another possibility is to design one or more of the test sequences to approximately duplicate the early phase of Heater Test 1. In that experiment an unplanned power outage for about two days that occurred a week into the experiment gave extremely useful data from which to determine the conductivity and diffusivity. In any case we urge that adequate, properly calibrated instrumentation with data output available on a quasi-real time basis be installed. This would allow us to take advantage of significant power changes (planned or not) and also help "steer" the tests to desired temperatures. Finally, it should be kept in mind that the calculations presented here are strictly thermal. No hydrothermal effects due to liquid and vapor pressures have been considered.
Graphical User Interface for Simplified Neutron Transport Calculations
Schwarz, Randolph; Carter, Leland L
2011-07-18
A number of codes perform simple photon physics calculations. The nuclear industry is lacking in similar tools to perform simplified neutron physics shielding calculations. With the increased importance of performing neutron calculations for homeland security applications and defense nuclear nonproliferation tasks, having an efficient method for performing simple neutron transport calculations becomes increasingly important. Codes such as Monte Carlo N-particle (MCNP) can perform the transport calculations; however, the technical details in setting up, running, and interpreting the required simulations are quite complex and typically go beyond the abilities of most users who need a simple answer to a neutron transport calculation. The work documented in this report resulted in the development of the NucWiz program, which can create an MCNP input file for a set of simple geometries, source, and detector configurations. The user selects source, shield, and tally configurations from a set of pre-defined lists, and the software creates a complete MCNP input file that can be optionally run and the results viewed inside NucWiz.
Hoak, T.E. |; Sundberg, K.R.; Ortoleva, P.
1998-12-31
The analysis carried out in the Chemical Interaction of Rocks and Fluids Basin (CIRFB) model describes the chemical and physical evolution of the entire system. One aspect of this is the deformation of the rocks, and its treatment with a rigorous flow and rheological model. This type of analysis depends on knowing the state of the model domain`s boundaries as functions of time. In the Andrews and Ector County areas of the Central Basin Platform of West Texas, the authors calculate this shortening with a simple interpretation of the basic motion and a restoration of the Ellenburger formation. Despite its simplicity, this calculation reveals two distinct periods of shortening/extension, a relatively uniform directionality to all the deformation, and the localization of deformation effects to the immediate vicinities of the major faults in the area. Conclusions are drawn regarding the appropriate expressions of these boundary conditions in the CIRFB model and possible implications for exploration.
Lessons Learned Database | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Lessons Learned Database Lessons Learned Database The DOE Corporate Lessons Learned Database provides a central clearinghouse that allows ready access to and communication about collected information on a timely, unimpeded basis by all DOE elements. The database is used to collect and share lessons learned and best practices pertaining to all DOE activities Lessons Learned Database Login Welcome to the Lessons Learned site, the premier Web tool for online information sharing regarding Lessons
DOE Lessons Learned | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
... Future enhancements to the LLIS and other Lessons Learned activities include converting the Lessons Learned listserver to a Lotus Notes application, enhancing the Corporate Lessons ...
Structure Learning and Statistical Estimation in Distribution...
Office of Scientific and Technical Information (OSTI)
Citation Details In-Document Search Title: Structure Learning and Statistical Estimation ... Part I of this paper discusses the problem of learning the operational structure of the ...
Lessons Learned: Pangue Hydroelectric | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
Learned: Pangue Hydroelectric Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Lessons Learned: Pangue Hydroelectric AgencyCompany Organization: International Finance...
Structure Learning in Power Distribution Networks (Technical...
Office of Scientific and Technical Information (OSTI)
Technical Report: Structure Learning in Power Distribution Networks Citation Details In-Document Search Title: Structure Learning in Power Distribution Networks Authors: Deka, ...
Lessons Learned Quarterly Report | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
DOE's NEPA Lessons Learned Program was initiated in 1994 to foster continuous improvement in NEPA compliance by measuring DOE NEPA performance and gathering information learned ...
Better Buildings Residential Network Lessons Learned
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Learn more at betterbuildings.energy.govbbrn MARKETING AND OUTREACH The Better Buildings ... Following is a sample of marketing and outreach lessons learned shared by members during ...
Calculation of complete fusion cross sections of heavy ion reactions using the Monte Carlo method
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.
SCWR Once-Through Calculations for Transmutation and Cross Sections
ganda, francesco
2012-07-01
It is the purpose of this report to document the calculation of (1) the isotopic evolution and of (2) the 1-group cross sections as a function of burnup of the reference Super Critical Water Reactor (SCWR), in a format suitable for the Fuel Cycle Option Campaign Transmutation Data Library. The reference SCWR design was chosen to be that described in [McDonald, 2005]. Super Critical Water Reactors (SCWR) are intended to operate with super-critical water (i.e. H2O at a pressure above 22 MPa and a temperature above 373oC) as a cooling – and possibly also moderating – fluid. The main mission of the SCWR is to generate lower cost electricity, as compared to current standard Light Water Reactors (LWR). Because of the high operating pressure and temperature, SCWR feature a substantially higher thermal conversion efficiency than standard LWR – i.e. about 45% versus 33%, mostly due to an increase in the exit water temperature from ~300oC to ~500oC – potentially resulting in a lower cost of generated electricity. The coolant remains single phase throughout the reactor and the energy conversion system, thus eliminating the need for pressurizers, steam generators, steam separators and dryers, further potentially reducing the reactor construction capital cost. The SCWR concept presented here is based on existing LWR technology and on a large number of existing fossil-fired supercritical boilers. However, it was concluded in [McDonald, 2005], that: “Based on the results of this study, it appears that the reference SCWR design is not feasible.” This conclusion appears based on the strong sensitivity of the design to small deviations in nominal conditions leading to small effects having a potentially large impact on the peak cladding temperature of some fuel rods. “This was considered a major feasibility issue for the SCWR” [McDonald, 2005]. After a description of the reference SCWR design, the Keno V 3-D single assembly model used for this analysis, as well as the
EXTERNAL CRITICALITY CALCULATION FOR DOE SNF CODISPOSAL WASTE PACKAGES
H. Radulescu
2002-10-18
The purpose of this document is to evaluate the potential for criticality for the fissile material that could accumulate in the near-field (invert) and in the far-field (host rock) beneath the U.S. Department of Energy (DOE) spent nuclear fuel (SNF) codisposal waste packages (WPs) as they degrade in the proposed monitored geologic repository at Yucca Mountain. The scope of this calculation is limited to the following DOE SNF types: Shippingport Pressurized Water Reactor (PWR), Enrico Fermi, Fast Flux Test Facility (FFTF), Fort St. Vrain, Melt and Dilute, Shippingport Light Water Breeder Reactor (LWBR), N-Reactor, and Training, Research, Isotope, General Atomics reactor (TRIGA). The results of this calculation are intended to be used for estimating the probability of criticality in the near-field and in the far-field. There are no limitations on use of the results of this calculation. The calculation is associated with the waste package design and was developed in accordance with the technical work plan, ''Technical Work Plan for: Department of Energy Spent Nuclear Fuel and Plutonium Disposition Work Packages'' (Bechtel SAIC Company, LLC [BSC], 2002a). This calculation is subject to the Quality Assurance Requirements and Description (QARD) per the activity evaluation under work package number P6212310Ml in the technical work plan TWP-MGR-MD-0000 10 REV 01 (BSC 2002a).
Native defects in Tl_{6}SI_{4}: Density functional calculations
Shi, Hongliang; Du, Mao -Hua
2015-05-05
In this study, Tl_{6}SI_{4} is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl_{6}SI_{4}. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl_{6}SI_{4}. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl_{6}SI_{4} gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.
Native defects in Tl{sub 6}SI{sub 4}: Density functional calculations
Shi, Hongliang; Du, Mao-Hua
2015-05-07
Tl{sub 6}SI{sub 4} is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl{sub 6}SI{sub 4}. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl{sub 6}SI{sub 4}. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl{sub 6}SI{sub 4} gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.
A method for calculating the consequences of explosive radiological releases
Layman, B.J. )
1991-01-01
Radiological releases resulting from detonations are a primary concern of analysts when they are dealing with radiological sabotage. Calculating the consequences of these explosive releases is an integral part of the risk assessment process. This paper presents a method for relating the consequences of a release to the resultant doses by using the appropriate radiological guidelines. The doses are calculated as the product of dose conversion factors and building source terms. The uses of relative activities and committed dose equivalent factors, organ weighting factors, and meteorological data for calculating the dose conversion factors are discussed. Material at risk, release fractions, respirable fractions, and leak path factors, which are used to compute the building source terms, are also addressed.
Theory and calculations of synchrotron instabilities and feedback-mechanism
Meijssen, T.E.M.
1981-08-12
The properties of the phenomenon synchrotron radiation are given with general theory on the basic processes and betatron and synchrotron oscillations. A more extended theoretical view at transverse instabilities and the influence of a damping feedback system are discussed. The longitudinal case is covered. For the calculations on the longitudinal case with M equally spaced pointbunches, with N electrons each, in the storage ring, the parasitic modes of the radio-frequency cavity were measured. A description of this is given. The values of damping rates of the longitudinal feedback system found, are as expected, but too low to damp the longitudinal instabilities calculated. This might be caused by the input data. The calculated growth rates are very sensitive to changes in frequency and width of the parasitic modes, which were measured under conditions differing slightly from the operating conditions.
MONO: A program to calculate synchrotron beamline monochromator throughputs
Chapman, D.
1989-01-01
A set of Fortran programs have been developed to calculate the expected throughput of x-ray monochromators with a filtered synchrotron source and is applicable to bending magnet and wiggler beamlines. These programs calculate the normalized throughput and filtered synchrotron spectrum passed by multiple element, flat un- focussed monochromator crystals of the Bragg or Laue type as a function of incident beam divergence, energy and polarization. The reflected and transmitted beam of each crystal is calculated using the dynamical theory of diffraction. Multiple crystal arrangements in the dispersive and non-dispersive mode are allowed as well as crystal asymmetry and energy or angle offsets. Filters or windows of arbitrary elemental composition may be used to filter the incident synchrotron beam. This program should be useful to predict the intensities available from many beamline configurations as well as assist in the design of new monochromator and analyzer systems. 6 refs., 3 figs.
Materials Databases Infrastructure Constructed by First Principles Calculations: A Review
Lin, Lianshan
2015-10-13
The First Principles calculations, especially the calculation based on High-Throughput Density Functional Theory, have been widely accepted as the major tools in atom scale materials design. The emerging super computers, along with the powerful First Principles calculations, have accumulated hundreds of thousands of crystal and compound records. The exponential growing of computational materials information urges the development of the materials databases, which not only provide unlimited storage for the daily increasing data, but still keep the efficiency in data storage, management, query, presentation and manipulation. This review covers the most cutting edge materials databases in materials design, and their hot applications such as in fuel cells. By comparing the advantages and drawbacks of these high-throughput First Principles materials databases, the optimized computational framework can be identified to fit the needs of fuel cell applications. The further development of high-throughput DFT materials database, which in essence accelerates the materials innovation, is discussed in the summary as well.
Chemical-equilibrium calculations for aqueous geothermal brines
Kerrisk, J.F.
1981-05-01
Results from four chemical-equilibrium computer programs, REDEQL.EPAK, GEOCHEM, WATEQF, and SENECA2, have been compared with experimental solubility data for some simple systems of interest with geothermal brines. Seven test cases involving solubilities of CaCO/sub 3/, amorphous SiO/sub 2/, CaSO/sub 4/, and BaSO/sub 4/ at various temperatures from 25 to 300/sup 0/C and in NaCl or HCl solutions of 0 to 4 molal have been examined. Significant differences between calculated results and experimental data occurred in some cases. These differences were traced to inaccuracies in free-energy or equilibrium-constant data and in activity coefficients used by the programs. Although currently available chemical-equilibrium programs can give reasonable results for these calculations, considerable care must be taken in the selection of free-energy data and methods of calculating activity coefficients.
LESSONS LEARNED LEARNED LESSONS N E P A
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
... of the "Third U.S. National Climate Assessment: Climate Change Impacts in the United ... who will be involved. * A webcast of a "peer learning session" provides an orientation to ...
Calculation of anharmonic couplings and THz linewidths in crystalline PETN
Pereverzev, Andrey Sewell, Thomas D. Thompson, Donald L.
2014-03-14
We have developed a method for calculating the cubic anharmonic couplings in molecular crystals for normal modes with the zero wave vector in the framework of classical mechanics, and have applied it, combined with perturbation theory, to obtain the linewidths of all infrared absorption lines of crystalline pentaerythritol tetranitrate in the terahertz region (<100 cm{sup ?1}). Contributions of the up- and down-conversion processes to the total linewidth were calculated. The computed linewidths are in qualitative agreement with experimental data and the results of molecular dynamics simulations. Quantum corrections to the linewidths in the terahertz region are shown to be negligible.
Fast, narrow-band computer model for radiation calculations
Yan, Z.; Holmstedt, G.
1997-01-01
A fast, narrow-band computer model, FASTNB, which predicts the radiation intensity in a general nonisothermal and nonhomogeneous combustion environment, has been developed. The spectral absorption coefficients of the combustion products, including carbon dioxide, water vapor, and soot, are calculated based on the narrow-band model. FASTNB provides an accurate calculation at reasonably high speed. Compared with Grosshandler`s narrow-band model, RADCAL, which has been verified quite extensively against experimental measurements, FASTNB is more than 20 times faster and gives almost exactly the same results.
Energy Cost Calculator for Faucets and Showerheads | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Faucets and Showerheads Energy Cost Calculator for Faucets and Showerheads Vary utility cost, hours of operation, and /or efficiency level. INPUT SECTION Input the following data (if any parameter is missing, calculator will set to the default value). Defaults Water Saving Product Faucet Showerhead Faucet Showerhead Flow Rate gpm 2.2 gpm 2.5 gpm Water Cost (including waste water charges) $/1000 gal $4/1000 gal $4/1000 gal Gas Cost $/therm 0.60 $/therm 0.60 $/therm Electricity Cost $/kWh 0.06
Advancements in dynamic kill calculations for blowout wells
Kouba, G.E. . Production Fluids Div.); MacDougall, G.R. ); Schumacher, B.W. . Information Technology Dept.)
1993-09-01
This paper addresses the development, interpretation, and use of dynamic kill equations. To this end, three simple calculation techniques are developed for determining the minimum dynamic kill rate. Two techniques contain only single-phase calculations and are independent of reservoir inflow performance. Despite these limitations, these two methods are useful for bracketing the minimum flow rates necessary to kill a blowing well. For the third technique, a simplified mechanistic multiphase-flow model is used to determine a most-probable minimum kill rate.
RADIATION DOSE CALCULATION FOR FUEL HANDLING FACILITY CLOSURE CELL EQUIPMENT
D. Musat
2005-03-07
This calculation evaluates the energy deposition rates in silicon, gamma and neutron flux spectra at various locations of interest throughout FHF closure cell. The physical configuration features a complex geometry, with particle flux attenuation of many orders of magnitude that cannot be modeled by computer codes that use deterministic methods. Therefore, in this calculation the Monte Carlo method was used to solve the photon and neutron transport. In contrast with the deterministic methods, Monte Carlo does not solve an explicit transport equation, but rather obtain answers by simulating individual particles, recording the aspects of interest of their average behavior, and estimates the statistical precision of the results.
Boiler efficiency calculation for multiple fuel burning boilers
Khodabakhsh, F.; Munukutla, S.; Clary, A.T.
1996-12-31
A rigorous method based on the output/loss approach is developed for calculating the coal flow rate for multiple fuel burning boilers. It is assumed that the ultimate analyses of all the fuels are known. In addition, it is assumed that the flow rates of all the fuels with the exception of coal are known. The calculations are performed iteratively, with the first iteration taking into consideration coal as the only fuel. The results converge to the correct answer after a few number of iterations, typically four or five.
Vitruk, S.G.; Korsun, A.S.; Ushakov, P.A.
1995-09-01
The multilevel mathematical model of neutron thermal hydrodynamic processes in a passive safety core without assemblies duct walls and appropriate computer code SKETCH, consisted of thermal hydrodynamic module THEHYCO-3DT and neutron one, are described. A new effective discretization technique for energy, momentum and mass conservation equations is applied in hexagonal - z geometry. The model adequacy and applicability are presented. The results of the calculations show that the model and the computer code could be used in conceptual design of advanced reactors.
MELCOR calculations for a low-pressure short-term station blackout in a BWR-6
Carbajo, J.J. [Martin Marietta Energy Systems, Oak Ridge, TN (United States)
1995-12-31
A postulated, low-pressure, short term station blackout severe accident has been analyzed using the MELCOR code for the Grand Gulf nuclear power plant. Different versions have been used with three different models of the plant. This paper presents results of the effects of different plant models and versions of MELCOR on the calculated results and to present the best-estimating timing of events for this transient.
Lowest order constrained variational calculation of polarized neutron matter at finite temperature
Bordbar, G. H.; Bigdeli, M.
2008-11-15
Some properties of polarized neutron matter at finite temperature have been studied using the lowest order constrained variational (LOCV) method with the Argonne V18 (AV18) potential. Our results indicate that a spontaneous transition to the ferromagnetic phase does not occur. Effective mass, free energy, magnetic susceptibility, entropy, and the equation of state of polarized neutron matter at finite temperature are also calculated. A comparison is also made between our results and those of other many-body techniques.
Real-time POD-CFD Wind-Load Calculator for PV Systems
Huayamave, Victor; Divo, Eduardo; Ceballos, Andres; Barriento, Carolina; Stephen, Barkaszi; Hubert, Seigneur
2014-03-21
The primary objective of this project is to create an accurate web-based real-time wind-load calculator. This is of paramount importance for (1) the rapid and accurate assessments of the uplift and downforce loads on a PV mounting system, (2) identifying viable solutions from available mounting systems, and therefore helping reduce the cost of mounting hardware and installation. Wind loading calculations for structures are currently performed according to the American Society of Civil Engineers/ Structural Engineering Institute Standard ASCE/SEI 7; the values in this standard were calculated from simplified models that do not necessarily take into account relevant characteristics such as those from full 3D effects, end effects, turbulence generation and dissipation, as well as minor effects derived from shear forces on installation brackets and other accessories. This standard does not include provisions that address the special requirements of rooftop PV systems, and attempts to apply this standard may lead to significant design errors as wind loads are incorrectly estimated. Therefore, an accurate calculator would be of paramount importance for the preliminary assessments of the uplift and downforce loads on a PV mounting system, identifying viable solutions from available mounting systems, and therefore helping reduce the cost of the mounting system and installation. The challenge is that although a full-fledged three-dimensional computational fluid dynamics (CFD) analysis would properly and accurately capture the complete physical effects of air flow over PV systems, it would be impractical for this tool, which is intended to be a real-time web-based calculator. CFD routinely requires enormous computation times to arrive at solutions that can be deemed accurate and grid-independent even in powerful and massively parallel computer platforms. This work is expected not only to accelerate solar deployment nationwide, but also help reach the SunShot Initiative goals
Influence of polarization and a source model for dose calculation in MRT
Bartzsch, Stefan Oelfke, Uwe; Lerch, Michael; Petasecca, Marco; Bruer-Krisch, Elke
2014-04-15
Purpose: Microbeam Radiation Therapy (MRT), an alternative preclinical treatment strategy using spatially modulated synchrotron radiation on a micrometer scale, has the great potential to cure malignant tumors (e.g., brain tumors) while having low side effects on normal tissue. Dose measurement and calculation in MRT is challenging because of the spatial accuracy required and the arising high dose differences. Dose calculation with Monte Carlo simulations is time consuming and their accuracy is still a matter of debate. In particular, the influence of photon polarization has been discussed in the literature. Moreover, it is controversial whether a complete knowledge of phase space trajectories, i.e., the simulation of the machine from the wiggler to the collimator, is necessary in order to accurately calculate the dose. Methods: With Monte Carlo simulations in the Geant4 toolkit, the authors investigate the influence of polarization on the dose distribution and the therapeutically important peak to valley dose ratios (PVDRs). Furthermore, the authors analyze in detail phase space information provided byMartnez-Rovira et al. [Development and commissioning of a Monte Carlo photon model for the forthcoming clinical trials in microbeam radiation therapy, Med. Phys. 39(1), 119131 (2012)] and examine its influence on peak and valley doses. A simple source model is developed using parallel beams and its applicability is shown in a semiadjoint Monte Carlo simulation. Results are compared to measurements and previously published data. Results: Polarization has a significant influence on the scattered dose outside the microbeam field. In the radiation field, however, dose and PVDRs deduced from calculations without polarization and with polarization differ by less than 3%. The authors show that the key consequences from the phase space information for dose calculations are inhomogeneous primary photon flux, partial absorption due to inclined beam incidence outside the
Lessons Learned | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Within 90 days of Critical Decision (CD-4) approval-- Lessons learned from project execution and facility start-up All PMLLs submitted to OAPM are filed in PARS II under their ...
Calculated analysis of experiments in fast neutron reactors
Davydov, V. K. Kalugina, K. M.; Gomin, E. A.
2012-12-15
In this paper, the results of computational simulation of experiments with the MK-I core of the JOYO fast neutron sodium-cooled reactor are presented. The MCU-KS code based on the Monte Carlo method was used for calculations. The research was aimed at additional verification of the MCU-KS code for systems with a fast neutron spectrum.
Fuzzy-probabilistic calculations of water-balance uncertainty
Faybishenko, B.
2009-10-01
Hydrogeological systems are often characterized by imprecise, vague, inconsistent, incomplete, or subjective information, which may limit the application of conventional stochastic methods in predicting hydrogeologic conditions and associated uncertainty. Instead, redictions and uncertainty analysis can be made using uncertain input parameters expressed as probability boxes, intervals, and fuzzy numbers. The objective of this paper is to present the theory for, and a case study as an application of, the fuzzyprobabilistic approach, ombining probability and possibility theory for simulating soil water balance and assessing associated uncertainty in the components of a simple waterbalance equation. The application of this approach is demonstrated using calculations with the RAMAS Risk Calc code, to ssess the propagation of uncertainty in calculating potential evapotranspiration, actual evapotranspiration, and infiltration-in a case study at the Hanford site, Washington, USA. Propagation of uncertainty into the results of water-balance calculations was evaluated by hanging he types of models of uncertainty incorporated into various input parameters. The results of these fuzzy-probabilistic calculations are compared to the conventional Monte Carlo simulation approach and estimates from field observations at the Hanford site.
Program calculates economic limit for oil and gas wells
Juran, K.P.
1986-10-01
A program written for the HP-41 CV/CX computer may be used to make a quick evaluation of when an oil or gas well's production rate will cease to be economical. The article lists data necessary for performing the calculation, equations used and the programs's steps. In addition, user instructions and three sample problems are included.
Total-energy and pressure calculations for random substitutional alloys
Johnson, D.D. ); Nicholson, D.M. ); Pinski, F.J. ); Gyoerffy, B.L. ); Stocks, G.M. )
1990-05-15
We present the details and the derivation of density-functional-based expressions for the total energy and pressure for random substitutional alloys (RSA) using the Korringa-Kohn-Rostoker Green's-function approach in combination with the coherent-potential approximation (CPA) to treat the configurational averaging. This includes algebraic cancellation of various electronic core contributions to the total energy and pressure, as in ordered-solid muffin-tin-potential calculations. Thus, within the CPA, total-energy and pressure calculations for RSA have the same foundation and have been found to have the same accuracy as those obtained in similar calculations for ordered solids. Results of our calculations for the impurity formation energy, and for the bulk moduli, the lattice parameters, and the energy of mixing as a function of concentration in fcc Cu{sub {ital c}}Zn{sub 1{minus}{ital c}} alloys show that this generalized density-functional theory will be useful in studying alloy phase stability.
Calculation of resistivity of irreducible water for reserves estimation
Krieger, F.W.; Eadington, P.J.; Lisk, M.
1996-12-31
A new fluid inclusion technique that allows determination of the resistivity of irreducible water trapped during oil accumulation has been developed. The technique is directly applicable to problems associated with the evaluation of oil accumulations which arise when the salinity and thus the resistivity of present day formation waters differ from those of the irreducible water trapped during oil accumulation. It is possible by measuring the ice melting temperature of samples of formation water trapped during creation of three phase, oil-water-vapour inclusions to calculate a salinity for the irreducible water and thus calculate a resistivity to be used in reserves calculations. Salinities of 71,000 to 85,000 parts per million have been measured on three phase inclusions in oil zone samples from the Papuan Foldbelt. Present day salinities in the Papuan Foldbelt are about 10,000-12,000 parts per million indicating that oil charge occurred before the present day hydrologic system was emplaced. Using salinity data from three phase inclusions results in resistivity values of about 0.05 ohm/m for irreducible water while present day formation waters have a resistivity of about 0.3 ohm/m at formation temperatures of 60{degrees}C. Using the water saturation calculated from three phase fluid inclusion salinity data compared with using the water saturation from present day formation water results in an estimated 25 % increase in reserves for oil fields studied in the Papuan Foldbelt.
Calculation of resistivity of irreducible water for reserves estimation
Krieger, F.W.; Eadington, P.J.; Lisk, M. )
1996-01-01
A new fluid inclusion technique that allows determination of the resistivity of irreducible water trapped during oil accumulation has been developed. The technique is directly applicable to problems associated with the evaluation of oil accumulations which arise when the salinity and thus the resistivity of present day formation waters differ from those of the irreducible water trapped during oil accumulation. It is possible by measuring the ice melting temperature of samples of formation water trapped during creation of three phase, oil-water-vapour inclusions to calculate a salinity for the irreducible water and thus calculate a resistivity to be used in reserves calculations. Salinities of 71,000 to 85,000 parts per million have been measured on three phase inclusions in oil zone samples from the Papuan Foldbelt. Present day salinities in the Papuan Foldbelt are about 10,000-12,000 parts per million indicating that oil charge occurred before the present day hydrologic system was emplaced. Using salinity data from three phase inclusions results in resistivity values of about 0.05 ohm/m for irreducible water while present day formation waters have a resistivity of about 0.3 ohm/m at formation temperatures of 60[degrees]C. Using the water saturation calculated from three phase fluid inclusion salinity data compared with using the water saturation from present day formation water results in an estimated 25 % increase in reserves for oil fields studied in the Papuan Foldbelt.
RZ calculations for self shielded multigroup cross sections
Li, M.; Sanchez, R.; Zmijarevic, I.; Stankovski, Z.
2006-07-01
A collision probability method has been implemented for RZ geometries. The method accounts for white albedo, specular and translation boundary condition on the top and bottom surfaces of the geometry and for a white albedo condition on the outer radial surface. We have applied the RZ CP method to the calculation of multigroup self shielded cross sections for Gadolinia absorbers in BWRs. (authors)
Atomic Structure Calculations from the Los Alamos Atomic Physics Codes
DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]
Cowan, R. D.
The well known Hartree-Fock method of R.D. Cowan, developed at Los Alamos National Laboratory, is used for the atomic structure calculations. Electron impact excitation cross sections are calculated using either the distorted wave approximation (DWA) or the first order many body theory (FOMBT). Electron impact ionization cross sections can be calculated using the scaled hydrogenic method developed by Sampson and co-workers, the binary encounter method or the distorted wave method. Photoionization cross sections and, where appropriate, autoionizations are also calculated. Original manuals for the atomic structure code, the collisional excitation code, and the ionization code, are available from this website. Using the specialized interface, you will be able to define the ionization stage of an element and pick the initial and final configurations. You will be led through a series of web pages ending with a display of results in the form of cross sections, collision strengths or rates coefficients. Results are available in tabular and graphic form.
Gas-storage calculations yield accurate cavern, inventory data
Mason, R.G. )
1990-07-02
This paper discusses how determining gas-storage cavern size and inventory variance is now possible with calculations based on shut-in cavern surveys. The method is the least expensive of three major methods and is quite accurate when recorded over a period of time.
Load calculation and system evaluation for electric vehicle climate control
Aceves, S.M.; Comfort, W.J. III
1994-09-12
This paper presents an analysis of the applicability of alternative systems for electric vehicle (EV) heating and air conditioning (HVAC). The paper consists of two parts. The first part is a cooling and heating load calculation for electric vehicles. The second part is an evaluation of several systems that can provide the desired cooling and heating in EVs. These systems are ranked according to their overall weight The overall weight is calculated by adding the system weight and the weight of the battery necessary to provide energy for system operation. The system with the minimum overall weight is considered to be the best, because minimum vehicle weight decreases the energy required for propulsion, and therefore increases the vehicle range. Three systems are considered as the best choices for EV HVAC. These are, vapor compression, ice storage and adsorption systems. These systems are evaluated, including calculations of system weight, system volume, and COP. The paper also includes a calculation on how the battery energy storage capacity affects the overall system weights and the selection of the optimum system. The results indicate that, at the conditions analyzed in this paper, an ice storage system has the minimum weight of all the systems considered. Vapor compression air conditioners become the system with the minimum weight for battery storage capacities above 230 kJ/kg.
EQ6 Calculations for Chemical Degradation of Navy Waste Packages
S. LeStrange
1999-11-15
The Monitored Geologic Repository Waste Package Operations of the Civilian Radioactive Waste Management System Management & Operating Contractor (CRWMS M&O) performed calculations to provide input for disposal of spent nuclear fuel (SNF) from the Navy (Refs. 1 and 2). The Navy SNF has been considered for disposal at the potential Yucca Mountain site. For some waste packages, the containment may breach (Ref. 3), allowing the influx of water. Water in the waste package may moderate neutrons, increasing the likelihood of a criticality event within the waste package. The water may gradually leach the fissile components and neutron absorbers out of the waste package. In addition, the accumulation of silica (SiO{sub 2}) in the waste package over time may further affect the neutronics of the system. This study presents calculations of the long-term geochemical behavior of waste packages containing the Enhanced Design Alternative (EDA) II inner shell, Navy canister, and basket components. The calculations do not include the Navy SNF in the waste package. The specific study objectives were to determine the chemical composition of the water and the quantity of silicon (Si) and other solid corrosion products in the waste package during the first million years after the waste package is breached. The results of this calculation will be used to ensure that the type and amount of criticality control material used in the waste package design will prevent criticality.
Calculated and measured drift closure during the spent-fuel test in Climax granite
Yow, J.L. Jr.; Butkovich, T.R.
1982-04-01
Horizontal and vertical measurements of drift closures have been made with a manually operated tape extensometer since about 6 weeks after the emplacement of the spent fuel at various locations along the length of the drifts. The averaged closures are less than 0.6 mm from the onset of measurements through about two years after the spent fuel emplacement. These results have been compared with thermo-elastic finite element calculations using measured medium properties. The comparisons show that most of the closure of the drifts occurred between the time the spent fuel was emplaced and the time of first measurement. The comparisons show that the results track each other, in that where closure followed by dilation is measured, the calculations also show this effect. The agreement is excellent, although where closures of less than 0.2 mm are measured the comparison with calculations is limited by measurement reproducability. Once measurements commenced the averaged measured closures remain to within 30% of the calculated total closure in each drift. 9 figures, 1 table.
Karch, K.; Bechstedt, F.; Pavone, P.; Windl, W.; Strauch, D.
1995-12-15
The authors present first-principles calculations of the structural, lattice dynamical, and thermal properties as well as Raman results for cubic silicon carbide (3C SiC). The plane-wave pseudopotential approach to density functional theory (DFT) in the local density approximation has been used to calculate the equilibrium properties of 3C SiC, i.e., the ground-state energy, the band structure, the valence electron density, the lattice constant, the bulk modulus, its pressure derivative, and the ionicity factor of the chemical bonds. The linear-response theory within DFT has been used to obtain the phonon frequencies, the eigenvectors, and the mean-square atomic displacements. Furthermore, the authors calculated the mode Grueneisen parameters, the internal-strain parameter, the elastic constants, the Born effective charge, and the high-frequency dielectric constant. The specific heat at constant volume and at constant pressure, the thermal expansion coefficient, the temperature dependence of the lattice constant, and that of the isothermal and adiabatic bulk modulus have been derived within the quasi-harmonic approximation. Finally, the second-order Raman spectrum of 3C SiC has been calculated using phenomenological polarizability coefficients and ab initio frequencies and eigenvectors. 66 refs., 17 figs., 5 tabs.
Simplified method for calculating heating and cooling energy in residential buildings
Sonderegger, R.C.; Garnier, J.Y.
1981-10-01
A microcomputer-based program, Computerized, Instrumented, Residential Audit (CIRA), for determining economically optimal mixes of energy-saving measures in existing residential buildings was developed which requires extensive calculation of heating and cooling energy consumptions. In this paper, a simplified method of calculation that satisfies the requirements of speed and memory imposed by the type of microcomputer on which CIRA runs is presented. The method is based on monthly calculations of degree days and degree nights for both heating and cooling seasons. The base temperatures used in calculating the degree days and degree nights are derived from thermostat settings, solar and internal gains, sky radiation losses, and the thermal characteristics of the building envelope. Thermostat setbacks are handled by using the concept of effective thermal mass of the house. Performance variations of HVAC equipment with changes of part load and ambient conditions are taken into account using correlation curves based on experimental data. Degree days and nights for different base temperatures are evaluated by using a climate-specific empirical correlation with monthly average daily and nightly temperatures. Predictions obtained by this method and by DOE-2.1 are compared for the so-called Hastings ranch house for seven different climates in the United States. Heating and cooling energy consumptions predicted by CIRA lie generally within +- 10% of DOE-2.1 predictions.
Calculations conducted in developing an audit capability for ECCS analysis. [PWR
Bartel, T.J.; Berman, M.; Byers, R.K.; Cole, R.K. Jr.
1981-12-01
This study has demonstrated the capability of combining the results of thermal-hydraulic and fuel rod response computer codes to produce audit-type calculations for a pressurized water reactor equipped with a relatively new form of emergency core cooling systems. Models intended specifically for use with such systems were incorporated into the codes, sample calculations were performed, and very cursory comparisons with vendor-supplied results were made. In calculations of the blowdown phase of a large break loss-of-coolant accident, models for fuel rod surface quenching and for separated two-phase flow were observed to have significant effects on peak cladding temperatures and on system conditions at the beginning of core reflood. Models used for the reflood phase, particularly the model for carryover-rate fraction, were also seen to have important consequences. While the demonstration of audit capability was successful, there remain questions connected with details of coupling between the codes, and with uniformity of models as used in all phases of the calculations.
Method for calculating internal radiation and ventilation with the ADINAT heat-flow code
Butkovich, T.R.; Montan, D.N.
1980-04-01
One objective of the spent fuel test in Climax Stock granite (SFTC) is to correctly model the thermal transport, and the changes in the stress field and accompanying displacements from the application of the thermal loads. We have chosen the ADINA and ADINAT finite element codes to do these calculations. ADINAT is a heat transfer code compatible to the ADINA displacement and stress analysis code. The heat flow problem encountered at SFTC requires a code with conduction, radiation, and ventilation capabilities, which the present version of ADINAT does not have. We have devised a method for calculating internal radiation and ventilation with the ADINAT code. This method effectively reproduces the results from the TRUMP multi-dimensional finite difference code, which correctly models radiative heat transport between drift surfaces, conductive and convective thermal transport to and through air in the drifts, and mass flow of air in the drifts. The temperature histories for each node in the finite element mesh calculated with ADINAT using this method can be used directly in the ADINA thermal-mechanical calculation.
Dose Calculation For Accidental Release Of Radioactive Cloud Passing Over Jeddah
Alharbi, N. D.; Mayhoub, A. B.
2011-12-26
For the evaluation of doses after the reactor accident, in particular for the inhalation dose, a thorough knowledge of the concentration of the various radionuclide in air during the passage of the plume is required. In this paper we present an application of the Gaussian Plume Model (GPM) to calculate the atmospheric dispersion and airborne radionuclide concentration resulting from radioactive cloud over the city of Jeddah (KSA). The radioactive cloud is assumed to be emitted from a reactor of 10 MW power in postulated accidental release. Committed effective doses (CEDs) to the public at different distance from the source to the receptor are calculated. The calculations were based on meteorological condition and data of the Jeddah site. These data are: pasquill atmospheric stability is the class B and the wind speed is 2.4m/s at 10m height in the N direction. The residence time of some radionuclides considered in this study were calculated. The results indicate that, the values of doses first increase with distance, reach a maximum value and then gradually decrease. The total dose received by human is estimated by using the estimated values of residence time of each radioactive pollutant at different distances.
Learning Lab | Argonne National Laboratory
U.S. Department of Energy (DOE) all webpages (Extended Search)
ADDITIONAL RESOURCES Field Trip Check List Learning Lab Rules Directions Argonne Career Connections Contact education@anl.gov Learning Laboratory "Education is not preparation for life; education is life itself." - John Dewey, Philosopher Argonne National Laboratory offers classrooms the opportunity to explore cutting edge science and engineering while visiting a national laboratory. Experienced instructors guide students through hands on experiments that are designed to educate
The Fernald Closure Project: Lessons Learned
Murphy, Cornelius M.; Carr, Dennis
2008-01-15
For nearly 37 years, the U.S. Department of Energy site at Fernald - near Cincinnati, Ohio - produced 230,000 metric tons (250,000 short tons) of high-purity, low-enriched uranium for the U.S. Defense Program, generating more than 5.4 million metric tons (6 million short tons) of liquid and solid waste as it carried out its Cold War mission. The facility was shut down in 1989 and clean up began in 1992, when Fluor won the contract to clean up the site. Cleaning up Fernald and returning it to the people of Ohio was a $4.4 billion mega environmental-remediation project that was completed in October 2006. Project evolved through four phases: - Conducting remedial-investigation studies to determine the extent of damage to the environment and groundwater at, and adjacent to, the production facilities; - Selecting cleanup criteria - final end states that had to be met that protect human health and the environment; - Selecting and implementing the remedial actions to meet the cleanup goals; - Executing the work in a safe, compliant and cost-effective manner. In the early stages of the project, there were strained relationships - in fact total distrust - between the local community and the DOE as a result of aquifer contamination and potential health effects to the workers and local residents. To engage citizens and interested stakeholders groups in the decision-making process, the DOE and Fluor developed a public-participation strategy to open the channels of communication with the various parties: site leadership, technical staff and regulators. This approach proved invaluable to the success of the project, which has become a model for future environmental remediation projects. This paper will summarize the history and shares lessons learned: the completion of the uranium-production mission to the implementation of the Records of Decision defining the cleanup standards and the remedies achieved. Lessons learned fall into ten categories: - Regulatory approach with end
Identifying and bounding uncertainties in nuclear reactor thermal power calculations
Phillips, J.; Hauser, E.; Estrada, H.
2012-07-01
Determination of the thermal power generated in the reactor core of a nuclear power plant is a critical element in the safe and economic operation of the plant. Direct measurement of the reactor core thermal power is made using neutron flux instrumentation; however, this instrumentation requires frequent calibration due to changes in the measured flux caused by fuel burn-up, flux pattern changes, and instrumentation drift. To calibrate the nuclear instruments, steam plant calorimetry, a process of performing a heat balance around the nuclear steam supply system, is used. There are four basic elements involved in the calculation of thermal power based on steam plant calorimetry: The mass flow of the feedwater from the power conversion system, the specific enthalpy of that feedwater, the specific enthalpy of the steam delivered to the power conversion system, and other cycle gains and losses. Of these elements, the accuracy of the feedwater mass flow and the feedwater enthalpy, as determined from its temperature and pressure, are typically the largest contributors to the calorimetric calculation uncertainty. Historically, plants have been required to include a margin of 2% in the calculation of the reactor thermal power for the licensed maximum plant output to account for instrumentation uncertainty. The margin is intended to ensure a cushion between operating power and the power for which safety analyses are performed. Use of approved chordal ultrasonic transit-time technology to make the feedwater flow and temperature measurements (in place of traditional differential-pressure- based instruments and resistance temperature detectors [RTDs]) allows for nuclear plant thermal power calculations accurate to 0.3%-0.4% of plant rated power. This improvement in measurement accuracy has allowed many plant operators in the U.S. and around the world to increase plant power output through Measurement Uncertainty Recapture (MUR) up-rates of up to 1.7% of rated power, while also
Brachytherapy structural shielding calculations using Monte Carlo generated, monoenergetic data
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
D.R. Moscalu
2002-08-28
The objective of this calculation is to perform additional degraded mode criticality evaluations of the Department of Energy's (DOE) Fast Flux Test Facility (FFTF) Spent Nuclear Fuel (SNF) codisposed in a 5-Defense High-Level Waste (5-DHLW) Waste Package (WP). The scope of this calculation is limited to the most reactive degraded configurations of the codisposal WP with an almost intact Ident-69 container (breached and flooded but otherwise non-degraded) containing intact FFTF SNF pins. The configurations have been identified in a previous analysis (CRWMS M&O 1999a) and the present evaluations include additional relevant information that was left out of the original calculations. The additional information describes the exact distribution of fissile material in each container (DOE 2002a). The effects of the changes that have been included in the baseline design of the codisposal WP (CRWMS M&O 2000) are also investigated. The calculation determines the effective neutron multiplication factor (k{sub eff}) for selected degraded mode internal configurations of the codisposal waste package. These calculations will support the demonstration of the technical viability of the design solution adopted for disposing of MOX (FFTF) spent nuclear fuel in the potential repository. This calculation is subject to the Quality Assurance Requirements and Description (QARD) (DOE 2002b) per the activity evaluation under work package number P6212310M2 in the technical work plan TWP-MGR-MD-000010 REV 01 (BSC 2002).
Calculation of positron binding energies using the generalized any particle propagator theory
Romero, Jonathan; Charry, Jorge A.; Flores-Moreno, Roberto; Varella, Mrcio T. do N.; Reyes, Andrs
2014-09-21
We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Daz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work, we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ?0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach.
Calculating the cost of producing energy for regulated and nonregulated industry
Clark, C.E. Jr.; Fancher, R.B.; Nesbitt, D.M.; Regulinski, S.G.
1980-08-01
There are several motives for this report. The first is to help the reader understand how the cost of energy is affected by its many constituent elements. The correct calculation of energy cost is best accomplished by working only with observable elements such as current-dollar capital costs, tax rates, inflation indexes, and public utility regulations. Quantities that cannot be observed, such as constant-dollar costs, are either converted to observable quantities or not used in the calculations. The effects of taxation and regulation will be observable quantities as computed in current dollars. A second motive for this report is to develop a standard format for describing the cost of producing energy from a specific technology. The format developed here is not only based on observable quantities but it is flexible in that it can adapt to changes in cost elements and revisions of tax and regulatory provisions. The end result of this paper - the formulas for calculating the levelized cost of producing energy - provides a convenient and intuitive method for communicating information about technologies and the effects of inflation, taxation, regulation, and other variables on the cost of energy.
National Wind Distance Learning Collaborative
Dr. James B. Beddow
2013-03-29
Executive Summary The energy development assumptions identified in the Department of Energy's position paper, 20% Wind Energy by 2030, projected an exploding demand for wind energy-related workforce development. These primary assumptions drove a secondary set of assumptions that early stage wind industry workforce development and training paradigms would need to undergo significant change if the workforce needs were to be met. The current training practice and culture within the wind industry is driven by a relatively small number of experts with deep field experience and knowledge. The current training methodology is dominated by face-to-face, classroom based, instructor present training. Given these assumptions and learning paradigms, the purpose of the National Wind Distance Learning Collaborative was to determine the feasibility of developing online learning strategies and products focused on training wind technicians. The initial project scope centered on (1) identifying resources that would be needed for development of subject matter and course design/delivery strategies for industry-based (non-academic) training, and (2) development of an appropriate Learning Management System (LMS). As the project unfolded, the initial scope was expanded to include development of learning products and the addition of an academic-based training partner. The core partners included two training entities, industry-based Airstreams Renewables and academic-based Lake Area Technical Institute. A third partner, Vision Video Interactive, Inc. provided technology-based learning platforms (hardware and software). The revised scope yielded an expanded set of results beyond the initial expectation. Eight learning modules were developed for the industry-based Electrical Safety course. These modules were subsequently redesigned and repurposed for test application in an academic setting. Software and hardware developments during the project's timeframe enabled redesign providing for
Hu Feng; Yang Jiamin; Wang Chuanke; Jing Longfei; Chen Shubo; Jiang Gang; Liu Hao; Hao Lianghuan
2011-10-15
High-accuracy calculations of term energies and wavelengths of resonance lines in Ga-like ions have been performed as benchmarks in the request for accurate treatments of relativity, electron correction, and QED effects in multi-valence-electron systems. The calculated energy levels are in excellent agreement with the experimental results and the experimentally compiled energy values of the National Institute for Standards and Technology wherever available. The calculated values including core-valence correction are found to be in good agreement with other theoretical and experimental values for low- to medium-Z ions. On the basis of our calculations, some theoretical wavelengths for Ga-like Rb vii to Mo xii are also given. For higher-Z ions, computed wavelengths are compared well with the experimental results [E. Traebert, J. Clementson, P. Beiersdorfer, J. A. Santana, and Y. Ishikawa, Phys. Rev. A 82, 062519 (2010), I. N Draganicet al., J. Phys. B 44, 025001 (2011)].
HLW Canister and Can-In-Canister Drop Calculation
H. Marr
1999-09-15
The purpose of this calculation is to evaluate the structural response of the standard high-level waste (HLW) canister and the HLW canister containing the cans of immobilized plutonium (''can-in-canister'' throughout this document) to the drop event during the handling operation. The objective of the calculation is to provide the structure parameter information to support the canister design and the waste handling facility design. Finite element solution is performed using the commercially available ANSYS Version (V) 5.4 finite element code. Two-dimensional (2-D) axisymmetric and three-dimensional (3-D) finite element representations for the standard HLW canister and the can-in-canister are developed and analyzed using the dynamic solver.
Electromagnetic response of C12 : A first-principles calculation
Lovato, A.; Gandolfi, S.; Carlson, J.; Pieper, Steven C.; Schiavilla, R.
2016-08-15
Here, the longitudinal and transverse electromagnetic response functions ofmore » $$^{12}$$C are computed in a ``first-principles'' Green's function Monte Carlo calculation, based on realistic two- and three-nucleon interactions and associated one- and two-body currents. We find excellent agreement between theory and experiment and, in particular, no evidence for the quenching of measured versus calculated longitudinal response. This is further corroborated by a re-analysis of the Coulomb sum rule, in which the contributions from the low-lying $$J^\\pi\\,$$=$$\\, 2^+$$, $0^+$ (Hoyle), and $4^+$ states in $$^{12}$$C are accounted for explicitly in evaluating the total inelastic strength.« less
Independent calculation of monitor units for VMAT and SPORT
Chen, Xin; Bush, Karl; Ding, Aiping; Xing, Lei
2015-02-15
Purpose: Dose and monitor units (MUs) represent two important facets of a radiation therapy treatment. In current practice, verification of a treatment plan is commonly done in dose domain, in which a phantom measurement or forward dose calculation is performed to examine the dosimetric accuracy and the MU settings of a given treatment plan. While it is desirable to verify directly the MU settings, a computational framework for obtaining the MU values from a known dose distribution has yet to be developed. This work presents a strategy to calculate independently the MUs from a given dose distribution of volumetric modulated arc therapy (VMAT) and station parameter optimized radiation therapy (SPORT). Methods: The dose at a point can be expressed as a sum of contributions from all the station points (or control points). This relationship forms the basis of the proposed MU verification technique. To proceed, the authors first obtain the matrix elements which characterize the dosimetric contribution of the involved station points by computing the doses at a series of voxels, typically on the prescription surface of the VMAT/SPORT treatment plan, with unit MU setting for all the station points. An in-house Monte Carlo (MC) software is used for the dose matrix calculation. The MUs of the station points are then derived by minimizing the least-squares difference between doses computed by the treatment planning system (TPS) and that of the MC for the selected set of voxels on the prescription surface. The technique is applied to 16 clinical cases with a variety of energies, disease sites, and TPS dose calculation algorithms. Results: For all plans except the lung cases with large tissue density inhomogeneity, the independently computed MUs agree with that of TPS to within 2.7% for all the station points. In the dose domain, no significant difference between the MC and Eclipse Anisotropic Analytical Algorithm (AAA) dose distribution is found in terms of isodose contours
Optimized Algorithm for Collision Probability Calculations in Cubic Geometry
Garcia, R.D.M.
2004-06-15
An optimized algorithm for implementing a recently developed method of computing collision probabilities (CPs) in three dimensions is reported in this work for the case of a homogeneous cube. Use is made of the geometrical regularity of the domain to rewrite, in a very compact way, the approximate formulas for calculating CPs in general three-dimensional geometry that were derived in a previous work by the author. The ensuing gain in computation time is found to be substantial: While the computation time associated with the general formulas increases as K{sup 2}, where K is the number of elements used in the calculation, that of the specific formulas increases only linearly with K. Accurate numerical results are given for several test cases, and an extension of the algorithm for computing the self-collision probability for a hexahedron is reported at the end of the work.
Variational calculations of the HT{sup +} rovibrational energies
Bekbaev, A. K.; Korobov, V. I.; Dineykhan, M.
2011-04-15
In this Brief Report, we use the exponential explicitly correlated variational basis set of the type exp(-{alpha}{sub n}R-{beta}{sub n}r{sub 1}-{gamma}{sub n}r{sub 2}) to calculate systematically the nonrelativistic bound-state energies for the hydrogen molecular ion HT{sup +}. We perform calculations for the states of the total orbital angular momentum L=0 and 1 with the complete set of vibrational quantum numbers v= 0-23, as well as for the states of L= 2-5 and v= 0-5. The E1 dipole transition moments, which are of importance for the planning of spectroscopic laser experiments, have been obtained as well.
Code System to Calculate Fuel Rod Thermal Performance.
Energy Science and Technology Software Center (OSTI)
2000-11-27
Version: 00 GT2R2 is Revision 2 of GAPCON-THERMAL-2 and is used to calculate the thermal behavior of a nuclear fuel rod during normal steady-state operation. The program was developed as a tool for estimating fuel-cladding gap conductances and fuel-stored energy. Models used include power history, fission gas generation and release, fuel relocation and densification, and fuel-cladding gap conductance. The gas release and relocation models can be used to make either best-estimate or conservative predictions. Themore » code is used by the United States Nuclear Regulatory Commission for audit calculations of nuclear fuel thermal performance computer codes.« less
Transmutation calculations for the accelerator transmutation of waste (ATW) program
Wilson, W.B.; Arthur, E.D.; Bowman, C.D.; Engel, L.N.; England, T.R.; Hughes, H.G.; Lisowski, P.W.; Perry, R.T.
1991-01-01
The disposal of radioactive waste by the transmutation of long-lived radionuclides is being considered; now using neutrons produced with an intense beam of 1.6-GeV protons on a Pb-Bi target. Study teams have been active in the areas of accelerator design, beam transport, radiation transport, transmutation, fluid flow and heat transfer, process chemistry and system analyses. Work is of a preliminary and developmental nature. Here we describe these preliminary efforts in transmutation calculations; the tools developed, status of basic nuclear data, and some early results. These calculations require the description of the intensity and spectrum of neutrons produced by the beam, the distribution of nuclides produced in the medium-energy reactions, the transport of particles produced by the beam, the transmutation of the target materials and transmutation products, and the decay properties of the inventory of radionuclides produced.
University Reactor Conversion Lessons Learned Workshop for Purdue University Reactor
Eric C. Woolstenhulme; Dana M. Hewit
2008-09-01
The Department of Energy’s Idaho National Laboratory, under its programmatic responsibility for managing the University Research Reactor Conversions, has completed the conversion of the reactor at Purdue University Reactor. With this work completed and in anticipation of other impending conversion projects, the INL convened and engaged the project participants in a structured discussion to capture the lessons learned. The lessons learned process has allowed us to capture gaps, opportunities, and good practices, drawing from the project team’s experiences. These lessons will be used to raise the standard of excellence, effectiveness, and efficiency in all future conversion projects.
Hot zero power reactor calculations using the Insilico code
Hamilton, Steven P.; Evans, Thomas M.; Davidson, Gregory G.; Johnson, Seth R.; Pandya, Tara M.; Godfrey, Andrew T.
2016-03-18
In this paper we describe the reactor physics simulation capabilities of the insilico code. A description of the various capabilities of the code is provided, including detailed discussion of the geometry, meshing, cross section processing, and neutron transport options. Numerical results demonstrate that the insilico SPN solver with pin-homogenized cross section generation is capable of delivering highly accurate full-core simulation of various PWR problems. Comparison to both Monte Carlo calculations and measured plant data is provided.
Measurements and model calculations of radiative fluxes for the Cabauw
U.S. Department of Energy (DOE) all webpages (Extended Search)
Experimental Site for Atmospheric Research, the Netherlands Measurements and model calculations of radiative fluxes for the Cabauw Experimental Site for Atmospheric Research, the Netherlands Knap, Wouter Royal Netherlands Meteorological Institute KNMI Los, Alexander KNMI Boers, Reinout KNMI Category: Radiation The Cabauw Experimental Site for Atmospheric Research (CESAR), the Netherlands (52.0N, 4.9E), contains an extensive set of instruments for atmospheric research, such as radar, lidar
Analysis and recommendations for DPA calculations in SiC
Heinisch, H.L.
1998-09-01
Recent modeling results, coupled with the implications of available experimental results, provide sufficient information to achieve consensus on the values of threshold displacement energies to use in displacements per atom (DPA) calculations. The values recommended here, 20 eV for C and 35 eV for Si, will be presented for adoption by the international fusion materials community at the next IEA SiC/SiC workshop.
Parallel adaptive mesh refinement for electronic structure calculations
Kohn, S.; Weare, J.; Ong, E.; Baden, S.
1996-12-01
We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradients with multigrid preconditioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework.
Detailed photonuclear cross-section calculations and astrophysical applications
Gardner, D.G.; Gardner, M.A.; Hoff, R.W.
1989-06-15
We have investigated the role of an isomeric state and its coupling to the ground state (g.s.) via photons and neutron inelastic scattering in a stellar environment by making detailed photonuclear and neutron cross-section calculations for /sup 176/Lu and /sup 210/Bi. In the case of /sup 176/Lu, the g.s. would function as an excellent galactic slow- (s-) process chronometer were it not for the 3.7-h isomer at 123 keV. Our calculations predicted much larger photon cross sections for production of the isomer, as well as a lower threshold, than had been assumed based on earlier measurements. These two factors combine to indicate that an enormous correction, a factor of 10/sup 7/, must be applied to shorten the current estimate of the half-life against photoexcitation of /sup 176/Lu as a function of temperature. This severely limits the use of /sup 176/Lu as a stellar chronometer and indicates a significantly lower temperature at which the two states reach thermal equilibrium. For /sup 210/Bi, our preliminary calculations of the production and destruction of the 3 /times/ 10/sup 6/ y isomeric state by neutrons and photons suggest that the /sup 210/Bi isomer may not be destroyed by photons as rapidly as assumed in certain stellar environments. This leads to an alternate production path of /sup 207/Pb and significantly affects presently interpreted lead isotopic abundances. We have been able to make such detailed nuclear cross-section calculations using: modern statistical-model codes of the Hauser-Feshbach type, with complete conservation of angular momentum and parity; reliable systematics of the input parameters required by these codes, including knowledge of the absolute gamma-ray strength-functions for E1, M1, and E2 transitions; and codes developed to compute large, discrete, nuclear level sets, their associated gamma-ray branchings, and the presence and location of isomeric states. 7 refs., 2 figs.
Experiences with leak rate calculations methods for LBB application
Grebner, H.; Kastner, W.; Hoefler, A.; Maussner, G.
1997-04-01
In this paper, three leak rate computer programs for the application of leak before break analysis are described and compared. The programs are compared to each other and to results of an HDR Reactor experiment and two real crack cases. The programs analyzed are PIPELEAK, FLORA, and PICEP. Generally, the different leak rate models are in agreement. To obtain reasonable agreement between measured and calculated leak rates, it was necessary to also use data from detailed crack investigations.
Strategy Guideline: Accurate Heating and Cooling Load Calculations
U.S. Department of Energy (DOE) all webpages (Extended Search)
Strategy Guideline: Accurate Heating and Cooling Load Calculations Arlan Burdick IBACOS, Inc. June 2011 ii NOTICE This report was prepared as an account of work sponsored by an agency of the United States government. Neither the United States government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process
Calculated transport properties of CdO: thermal conductivity and thermoelectric power factor
Lindsay, Lucas R.; Parker, David S.
2015-10-01
We present first principles calculations of the thermal and electronic transport properties of the oxide semiconductor CdO. In particular, we find from theory that the accepted thermal conductivity ? value of 0.7 Wm^{-1}K^{-1} is approximately one order of magnitude too small; our calculations of ? of CdO are in good agreement with recent measurements. We also find that alloying of MgO with CdO is an effective means to reduce the lattice contribution to ?, despite MgO having a much larger thermal conductivity. We further consider the electronic structure of CdO in relation to thermoelectric performance, finding that large thermoelectric power factors may occur if the material can be heavily doped p-type. This work develops insight into the nature of thermal and electronic transport in an important oxide semiconductor.
Density functional calculation of the structural and electronic properties of germanium quantum dots
Anas, M. M.; Gopir, G.
2015-04-24
We apply first principles density functional computational methods to study the structures, densities of states (DOS), and higher occupied molecular orbital (HOMO) – lowest unoccupied molecular orbital (LUMO) gaps of selected free-standing Ge semiconductor quantum dots up to 1.8nm. Our calculations are performed using numerical atomic orbital approach where linear combination of atomic orbital was applied. The surfaces of the quantum dots was passivized by hydrogen atoms. We find that surface passivation does affect the electronic properties associated with the changes of surface state, electron localization, and the energy gaps of germanium nanocrystals as well as the confinement of electrons inside the quantum dots (QDs). Our study shows that the energy gaps of germanium quantum dots decreases with the increasing dot diameter. The size-dependent variations of the computed HOMO-LUMO gaps in our quantum dots model were found to be consistent with the effects of quantum confinement reported in others theoretical and experimental calculation.
Calculational criticality analyses of 10- and 20-MW UF[sub 6] freezer/sublimer vessels
Jordan, W.C.
1993-02-01
Calculational criticality analyses have been performed for 10- and 20-MW UF[sub 6] freezer/sublimer vessels. The freezer/sublimers have been analyzed over a range of conditions that encompass normal operation and abnormal conditions. The effects of HF moderation of the UF[sub 6] in each vessel have been considered for uranium enriched between 2 and 5 wt % [sup 235]U. The results indicate that the nuclearly safe enrichments originally established for the operation of a 10-MW freezer/sublimer, based on a hydrogen-to-uranium moderation ratio of 0.33, are acceptable. If strict moderation control can be demonstrated for hydrogen-to-uranium moderation ratios that are less than 0.33, then the enrichment limits for the 10-MW freezer/sublimer may be increased slightly. The calculations performed also allow safe enrichment limits to be established for a 20-NM freezer/sublimer under moderation control.
Calculational criticality analyses of 10- and 20-MW UF{sub 6} freezer/sublimer vessels
Jordan, W.C.
1993-02-01
Calculational criticality analyses have been performed for 10- and 20-MW UF{sub 6} freezer/sublimer vessels. The freezer/sublimers have been analyzed over a range of conditions that encompass normal operation and abnormal conditions. The effects of HF moderation of the UF{sub 6} in each vessel have been considered for uranium enriched between 2 and 5 wt % {sup 235}U. The results indicate that the nuclearly safe enrichments originally established for the operation of a 10-MW freezer/sublimer, based on a hydrogen-to-uranium moderation ratio of 0.33, are acceptable. If strict moderation control can be demonstrated for hydrogen-to-uranium moderation ratios that are less than 0.33, then the enrichment limits for the 10-MW freezer/sublimer may be increased slightly. The calculations performed also allow safe enrichment limits to be established for a 20-NM freezer/sublimer under moderation control.
A theoretical study of blue phosphorene nanoribbons based on first-principles calculations
Xie, Jiafeng; Si, M. S. Yang, D. Z.; Zhang, Z. Y.; Xue, D. S.
2014-08-21
Based on first-principles calculations, we present a quantum confinement mechanism for the band gaps of blue phosphorene nanoribbons (BPNRs) as a function of their widths. The BPNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen saturation. Both the two types of nanoribbons are shown to be indirect semiconductors. An enhanced energy gap of around 1?eV can be realized when the ribbon's width decreases to ?10?. The underlying physics is ascribed to the quantum confinement effect. More importantly, the parameters to describe quantum confinement are obtained by fitting the calculated band gaps with respect to their widths. The results show that the quantum confinement in armchair nanoribbons is stronger than that in zigzag ones. This study provides an efficient approach to tune the band gap in BPNRs.
Code System to Calculate Nuclear Reaction Cross Sections by Evaporation Model.
Energy Science and Technology Software Center (OSTI)
2000-11-27
Version: 00 Both STAPRE and STAPREF are included in this package. STAPRE calculates energy-averaged cross sections for nuclear reactions with emission of particles and gamma rays and fission. The models employed are the evaporation model with inclusion of pre-equilibrium decay and a gamma-ray cascade model. Angular momentum and parity conservation are accounted for. Major improvement in the 1976 STAPRE program relates to level density approach, implemented in subroutine ZSTDE. Generalized superfluid model is incorporated, boltzman-gasmore » modeling of intrinsic state density and semi-empirical modeling of a few-quasiparticle effects in total level density at equilibrium and saddle deformations of actinide nuclei. In addition to the activation cross sections, particle and gamma-ray production spectra are calculated. Isomeric state populations and production cross sections for gamma rays from low excited levels are obtained, too. For fission a single or a double humped barrier may be chosen.« less
Calculated transport properties of CdO: thermal conductivity and thermoelectric power factor
Lindsay, Lucas R.; Parker, David S.
2015-10-01
We present first principles calculations of the thermal and electronic transport properties of the oxide semiconductor CdO. In particular, we find from theory that the accepted thermal conductivity κ value of 0.7 Wm-1K-1 is approximately one order of magnitude too small; our calculations of κ of CdO are in good agreement with recent measurements. We also find that alloying of MgO with CdO is an effective means to reduce the lattice contribution to κ, despite MgO having a much larger thermal conductivity. We further consider the electronic structure of CdO in relation to thermoelectric performance, finding that large thermoelectric powermore » factors may occur if the material can be heavily doped p-type. This work develops insight into the nature of thermal and electronic transport in an important oxide semiconductor.« less
Calculated transport properties of CdO: thermal conductivity and thermoelectric power factor
Lindsay, Lucas R.; Parker, David S.
2015-10-01
We present first principles calculations of the thermal and electronic transport properties of the oxide semiconductor CdO. In particular, we find from theory that the accepted thermal conductivity κ value of 0.7 Wm^{-1}K^{-1} is approximately one order of magnitude too small; our calculations of κ of CdO are in good agreement with recent measurements. We also find that alloying of MgO with CdO is an effective means to reduce the lattice contribution to κ, despite MgO having a much larger thermal conductivity. We further consider the electronic structure of CdO in relation to thermoelectric performance, finding that large thermoelectric power factors may occur if the material can be heavily doped p-type. This work develops insight into the nature of thermal and electronic transport in an important oxide semiconductor.
Density functional theory calculations of magnetocrystalline anisotropy energies for (Fe1-xCox)2B
Daene, Markus; Kim, Soo Kyung; Surh, Michael P.; Aberg, Daniel; Benedict, Lorin X.
2015-06-15
We present and discuss density functional theory calculations of magnetic properties of the family of ferromagnetic compounds, (Fe1-xCox)2B, focusing specifically on the magnetocrystalline anisotropy energy (MAE). Using periodic supercells of various sizes (up to 96 atoms), it is shown that the general qualitative features of the composition dependence of the MAE is in agreement with experimental findings, while our predicted magnitudes are larger than those of experiment. We find that the use of small supercells (6 and 12-atom) favors larger MAE values relative to a statistical sample of configurations constructed with 96-atom supercells. As a result, the effect of latticemore » relaxations is shown to be small. Calculations of the Curie temperature for this alloy are also presented.« less
Ab initio calculations of singlet and triplet excited states of chlorine nitrate and nitric acid
Grana, A.M.; Head-Gordon, M. |; Lee, T.J.
1995-03-16
Ab initio calculations of vertical excitations to single and triplet excited states of chlorine nitrate and nitric acid are reported, using the CIS, CIS(D), and CCSD methods. The effects of basis set composition and calculational methods are investigated. The nature of the electronic transitions are examined by decomposing the difference density into the sum of detachment and attachment densities. Counterparts for the three lowest singlet excited states of nitric acid survive relatively unperturbed in chlorine nitrate, while other low lying singlet states of chlorine nitrate appear to be directly dissociative in the CIO chromophore. These results suggest an assignment of the two main peaks in the experimental chlorine nitrate absorption spectrum. In addition, triplet vertical excitations and the lowest optimized triplet geometries of both molecules are studied. 70 refs., 2 figs., 6 tabs.
Criticality calculations with MCNP{sup TM}: A primer
Mendius, P.W.; Harmon, C.D. II; Busch, R.D.; Briesmeister, J.F.; Forster, R.A.
1994-08-01
The purpose of this Primer is to assist the nuclear criticality safety analyst to perform computer calculations using the Monte Carlo code MCNP. Because of the closure of many experimental facilities, reliance on computer simulation is increasing. Often the analyst has little experience with specific codes available at his/her facility. This Primer helps the analyst understand and use the MCNP Monte Carlo code for nuclear criticality analyses. It assumes no knowledge of or particular experience with Monte Carlo codes in general or with MCNP in particular. The document begins with a Quickstart chapter that introduces the basic concepts of using MCNP. The following chapters expand on those ideas, presenting a range of problems from simple cylinders to 3-dimensional lattices for calculating keff confidence intervals. Input files and results for all problems are included. The Primer can be used alone, but its best use is in conjunction with the MCNP4A manual. After completing the Primer, a criticality analyst should be capable of performing and understanding a majority of the calculations that will arise in the field of nuclear criticality safety.
Carcass Functions in Variational Calculations for Few-Body Systems
Donchev, A.G.; Kalachev, S.A.; Kolesnikov, N.N.; Tarasov, V.I.
2004-12-01
For variational calculations of molecular and nuclear systems involving a few particles, it is proposed to use carcass basis functions that generalize exponential and Gaussian trial functions. It is shown that the matrix elements of the Hamiltonian are expressed in a closed form for a Coulomb potential, as well as for other popular particle-interaction potentials. The use of such carcass functions in two-center Coulomb problems reduces, in relation to other methods, the number of terms in a variational expansion by a few orders of magnitude at a commensurate or even higher accuracy. The efficiency of the method is illustrated by calculations of the three-particle Coulomb systems {mu}{mu}e, ppe, dde, and tte and the four-particle molecular systems H{sub 2} and HeH{sup +} of various isotopic composition. By considering the example of the {sub {lambda}}{sup 9}Be hypernucleus, it is shown that the proposed method can be used in calculating nuclear systems as well.
SNS Sample Activation Calculator Flux Recommendations and Validation
McClanahan, Tucker C.; Gallmeier, Franz X.; Iverson, Erik B.; Lu, Wei
2015-02-01
The Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) uses the Sample Activation Calculator (SAC) to calculate the activation of a sample after the sample has been exposed to the neutron beam in one of the SNS beamlines. The SAC webpage takes user inputs (choice of beamline, the mass, composition and area of the sample, irradiation time, decay time, etc.) and calculates the activation for the sample. In recent years, the SAC has been incorporated into the user proposal and sample handling process, and instrument teams and users have noticed discrepancies in the predicted activation of their samples. The Neutronics Analysis Team validated SAC by performing measurements on select beamlines and confirmed the discrepancies seen by the instrument teams and users. The conclusions were that the discrepancies were a result of a combination of faulty neutron flux spectra for the instruments, improper inputs supplied by SAC (1.12), and a mishandling of cross section data in the Sample Activation Program for Easy Use (SAPEU) (1.1.2). This report focuses on the conclusion that the SAPEU (1.1.2) beamline neutron flux spectra have errors and are a significant contributor to the activation discrepancies. The results of the analysis of the SAPEU (1.1.2) flux spectra for all beamlines will be discussed in detail. The recommendations for the implementation of improved neutron flux spectra in SAPEU (1.1.3) are also discussed.
Materials Databases Infrastructure Constructed by First Principles Calculations: A Review
Lin, Lianshan
2015-10-13
The First Principles calculations, especially the calculation based on High-Throughput Density Functional Theory, have been widely accepted as the major tools in atom scale materials design. The emerging super computers, along with the powerful First Principles calculations, have accumulated hundreds of thousands of crystal and compound records. The exponential growing of computational materials information urges the development of the materials databases, which not only provide unlimited storage for the daily increasing data, but still keep the efficiency in data storage, management, query, presentation and manipulation. This review covers the most cutting edge materials databases in materials design, and their hotmore » applications such as in fuel cells. By comparing the advantages and drawbacks of these high-throughput First Principles materials databases, the optimized computational framework can be identified to fit the needs of fuel cell applications. The further development of high-throughput DFT materials database, which in essence accelerates the materials innovation, is discussed in the summary as well.« less
Application of nuclear models to neutron nuclear cross section calculations
Young, P.G.
1982-01-01
Nuclear theory is used increasingly to supplement and extend the nuclear data base that is available for applied studies. Areas where theoretical calculations are most important include the determination of neutron cross sections for unstable fission products and transactinide nuclei in fission reactor or nuclear waste calculations and for meeting the extensive dosimetry, activation, and neutronic data needs associated with fusion reactor development, especially for neutron energies above 14 MeV. Considerable progress has been made in the use of nuclear models for data evaluation and, particularly, in the methods used to derive physically meaningful parameters for model calculations. Theoretical studies frequently involve use of spherical and deformed optical models, Hauser-Feshbach statistical theory, preequilibrium theory, direct-reaction theory, and often make use of gamma-ray strength function models and phenomenological (or microscopic) level density prescriptions. The development, application, and limitations of nuclear models for data evaluation are discussed, with emphasis on the 0.1 to 50 MeV energy range. (91 references).
NREL-Learning About Renewable Energy Site | Open Energy Information
Open Energy Information (Open El) [EERE & EIA]
NREL-Learning About Renewable Energy Site (Redirected from Learning about Renewables at NREL) Jump to: navigation, search Tool Summary LAUNCH TOOL Name: Learning about Renewables...
Best Practices and Lessons Learned for Federal Agency ESPC Projects...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
and Lessons Learned for Federal Agency ESPC Projects Best Practices and Lessons Learned for Federal Agency ESPC Projects Document highlights best practices and lessons learned for ...
Better Buildings Neighborhood Program Lessons Learned (So Far...
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
Lessons Learned (So Far) Better Buildings Neighborhood Program Lessons Learned (So Far) Presents lessons learned and key insights from program participants on planning and...
Lessons Learned Quarterly Report Archive | Department of Energy
Office of Energy Efficiency and Renewable Energy (EERE) (indexed site)
March 3, 1997 Lessons Learned Quarterly Report, March 1997 Welcome again to the Quarterly Report on Lessons Learned in the NEPA process. December 2, 1996 Lessons Learned Quarterly...
Lessons Learned: Peer Exchange Calls -- No. 5 | Department of...
Office of Environmental Management (EM)
5 Lessons Learned: Peer Exchange Calls -- No. 5 Better Buildings Residential Network Lessons Learned: Peer Exchange Calls, No. 5. Lessons Learned: Peer Exchange Calls -- No. 5 ...
Lessons Learned: Peer Exchange Calls -- No. 6 | Department of...
Office of Environmental Management (EM)
6 Lessons Learned: Peer Exchange Calls -- No. 6 Better Buildings Residential Network Lessons Learned: Peer Exchange Calls, No. 6. Lessons Learned: Peer Exchange Calls -- No. 6 ...
Lessons Learned: Peer Exchange Calls -- No. 7 | Department of...
Office of Environmental Management (EM)
7 Lessons Learned: Peer Exchange Calls -- No. 7 Better Buildings Residential Network Lessons Learned: Peer Exchange Calls, No. 7. Lessons Learned: Peer Exchange Calls -- No. 7 ...
Lessons learned from case studies of inhalation exposures of workers to radioactive aerosols
Hoover, M.D.; Fencl, A.F.; Newton, G.J.
1995-12-01
Various Department of Energy requirements, rules, and orders mandate that lessons learned be identified, evaluated, shared, and incorporated into current practices. The recently issued, nonmandatory DOE standard for Development of DOE Lessons Learned Program states that a DOE-wide lessons learned program will {open_quotes}help to prevent recurrences of negative experiences, highlight best practices, and spotlight innovative ways to solve problems or perform work more safely, efficiently, and cost effectively.{close_quotes} Additional information about the lessons learned program is contained in the recently issued DOE handbook on Implementing U.S. Department of Energy Lessons Learned Programs and in October 1995 DOE SAfety Notice on Lessons Learned Programs. This report summarizes work in progress at ITRI to identify lessons learned for worker exposures to radioactive aerosols, and describes how this work will be incorporated into the DOE lessons learned program, including a new technical guide for measuring, modeling, and mitigating airborne radioactive particles. Follow-on work is focusing on preparation of {open_quotes}lessons learned{close_quotes} training materials for facility designers, managers, health protection professionals, line supervisors, and workers.
Addressing Fission Product Validation in MCNP Burnup Credit Criticality Calculations
Mueller, Don; Bowen, Douglas G; Marshall, William BJ J
2015-01-01
The US Nuclear Regulatory Commission (NRC) Division of Spent Fuel Storage and Transportation issued Interim Staff Guidance (ISG) 8, Revision 3 in September 2012. This ISG provides guidance for NRC staff members’ review of burnup credit (BUC) analyses supporting transport and dry storage of pressurized water reactor spent nuclear fuel (SNF) in casks. The ISG includes guidance for addressing validation of criticality (k_{eff}) calculations crediting the presence of a limited set of fission products and minor actinides (FP&MAs). Based on previous work documented in NRC Regulatory Guide (NUREG) Contractor Report (CR)-7109, the ISG recommends that NRC staff members accept the use of either 1.5 or 3% of the FP&MA worth—in addition to bias and bias uncertainty resulting from validation of k_{eff} calculations for the major actinides in SNF—to conservatively account for the bias and bias uncertainty associated with the specified unvalidated FP&MAs. The ISG recommends (1) use of 1.5% of the FP&MA worth if a modern version of SCALE and its nuclear data are used and (2) 3% of the FP&MA worth for well qualified, industry standard code systems other than SCALE with the Evaluated Nuclear Data Files, Part B (ENDF/B),-V, ENDF/B-VI, or ENDF/B-VII cross sections libraries. The work presented in this paper provides a basis for extending the use of the 1.5% of the FP&MA worth bias to BUC criticality calculations performed using the Monte Carlo N-Particle (MCNP) code. The extended use of the 1.5% FP&MA worth bias is shown to be acceptable by comparison of FP&MA worths calculated using SCALE and MCNP with ENDF/B-V, -VI, and -VII–based nuclear data. The comparison supports use of the 1.5% FP&MA worth bias when the MCNP code is used for criticality calculations, provided that the cask design is similar to the hypothetical generic BUC-32 cask model and that the credited FP&MA worth is no more than 0.1 Δk_{eff} (ISG-8, Rev. 3, Recommendation 4).
Lessons Learned from Safety Events
Weiner, Steven C.; Fassbender, Linda L.
2012-11-01
The Hydrogen Incident Reporting and Lessons Learned website (www.h2incidents.org) was launched in 2006 as a database-driven resource for sharing lessons learned from hydrogen-related safety events to raise safety awareness and encourage knowledge-sharing. The development of this database, its first uses and subsequent enhancements have been described at the Second and Third International Conferences on Hydrogen Safety. [1,2] Since 2009, continuing work has not only highlighted the value of safety lessons learned, but enhanced how the database provides access to another safety knowledge tool, Hydrogen Safety Best Practices (http://h2bestpractices.org). Collaborations with the International Energy Agency (IEA) Hydrogen Implementing Agreement (HIA) Task 19 Hydrogen Safety and others have enabled the database to capture safety event learnings from around the world. This paper updates recent progress, highlights the new Lessons Learned Corner as one means for knowledge-sharing and examines the broader potential for collecting, analyzing and using safety event information.
Monajemi, T. T.; Clements, Charles M.; Sloboda, Ron S.
2011-04-15
Purpose: The objectives of this study were (i) to develop a dose calculation method for permanent prostate implants that incorporates a clinically motivated model for edema and (ii) to illustrate the use of the method by calculating the preimplant dosimetry error for a reference configuration of {sup 125}I, {sup 103}Pd, and {sup 137}Cs seeds subject to edema-induced motions corresponding to a variety of model parameters. Methods: A model for spatially anisotropic edema that resolves linearly with time was developed based on serial magnetic resonance imaging measurements made previously at our center to characterize the edema for a group of n=40 prostate implant patients [R. S. Sloboda et al., ''Time course of prostatic edema post permanent seed implant determined by magnetic resonance imaging,'' Brachytherapy 9, 354-361 (2010)]. Model parameters consisted of edema magnitude, {Delta}, and period, T. The TG-43 dose calculation formalism for a point source was extended to incorporate the edema model, thus enabling calculation via numerical integration of the cumulative dose around an individual seed in the presence of edema. Using an even power piecewise-continuous polynomial representation for the radial dose function, the cumulative dose was also expressed in closed analytical form. Application of the method was illustrated by calculating the preimplant dosimetry error, RE{sub preplan}, in a 5x5x5 cm{sup 3} volume for {sup 125}I (Oncura 6711), {sup 103}Pd (Theragenics 200), and {sup 131}Cs (IsoRay CS-1) seeds arranged in the Radiological Physics Center test case 2 configuration for a range of edema relative magnitudes ({Delta}=[0.1,0.2,0.4,0.6,1.0]) and periods (T=[28,56,84] d). Results were compared to preimplant dosimetry errors calculated using a variation of the isotropic edema model developed by Chen et al. [''Dosimetric effects of edema in permanent prostate seed implants: A rigorous solution,'' Int. J. Radiat. Oncol., Biol., Phys. 47, 1405-1419 (2000
Effective Community-Wide Policy Technical Assistance: The DOE/NREL Approach (Brochure)
Not Available
2010-11-01
This document compiles lessons learned and provides a step-by-step process for implementing effective policy assistance.
Accelerating molecular property calculations with nonorthonormal Krylov space methods
Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.; Kwon, Jake
2016-05-03
Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less
Code System for Calculating Ion Track Condensed Collision Model.
Energy Science and Technology Software Center (OSTI)
1997-05-21
Version 00 ICOM calculates the transport characteristics of ion radiation for applicaton to radiation protection, dosimetry and microdosimetry, and radiation physics of solids. Ions in the range Z=1-92 are handled. The energy range for protons is 0.001-10,000 MeV. For other ions the energy range is 0.001-100MeV/nucleon. Computed quantities include stopping powers, ranges; spatial, angular and energy distributions of particle current and fluence; spatial distributions of the absorbed dose; and spatial distributions of thermalized ions.
High-accuracy coupled cluster calculations of atomic properties
Borschevsky, A.; Yakobi, H.; Eliav, E.; Kaldor, U.
2015-01-22
The four-component Fock-space coupled cluster and intermediate Hamiltonian methods are implemented to evaluate atomic properties. The latter include the spectra of nobelium and lawrencium (elements 102 and 103) in the range 20000-30000 cm{sup −1}, the polarizabilities of elements 112-114 and 118, required for estimating their adsorption enthalpies on surfaces used to separate them in accelerators, and the nuclear quadrupole moments of some heavy atoms. The calculations on superheavy elements are supported by the very good agreement with experiment obtained for the lighter homologues.
Calculated critical parameters for uranium-beryllium-water mixtures
Wetzel, L.L.
1996-12-31
Babcock & Wilcox recovers uranium from Sapphire material through chemical processing. Sapphire material consists of highly enriched uranium that contains various amounts of beryllium. Prior to the processing of Sapphire material, criticality safety analyses conservatively used uranium and water mixtures to model the solutions in the chemical processing operations. In the processing of Sapphire material, the presence of beryllium could change the safety limits. To determine the impact of the beryllium in the solution, critical parameters (mass or radius) for mixtures of uranium, beryllium, and water were calculated.
Code System to Calculate Reactor Coolant System Leak Rate.
Energy Science and Technology Software Center (OSTI)
1999-10-19
Version 00 RCSLK9 was developed to analyze the leak tightness of the primary coolant system for any pressurized water reactor (PWR). From given system conditions, water levels in tanks, and certain system design parameters, RCSLK9 calculates the loss of water from the reactor coolant system (RCS) and the increase of water in the leakage collection system during an arbitrary time interval. The program determines the system leak rates and displays or prints a report ofmore » the results. During the initial application to a specific reactor, RCSLK9 creates a file of system parameters and saves it for future use.« less
Uncertainty quantification in lattice QCD calculations for nuclear physics
Beane, Silas R.; Detmold, William; Orginos, Kostas; Savage, Martin J.
2015-02-05
The numerical technique of Lattice QCD holds the promise of connecting the nuclear forces, nuclei, the spectrum and structure of hadrons, and the properties of matter under extreme conditions with the underlying theory of the strong interactions, quantum chromodynamics. A distinguishing, and thus far unique, feature of this formulation is that all of the associated uncertainties, both statistical and systematic can, in principle, be systematically reduced to any desired precision with sufficient computational and human resources. As a result, we review the sources of uncertainty inherent in Lattice QCD calculations for nuclear physics, and discuss how each is quantified in current efforts.
A Program to Calculate Fast Neutron Data for Structural Materials.
Energy Science and Technology Software Center (OSTI)
1990-11-09
Version 00 Based on the unified model the UNIFY code is used for the calculation of the fast neutron data for structural materials, which involves: (1) cross section- total cross section, all kinds of reactions channels, the cross section of the discrete levels and continuum emission, (2) angular distribution- elastic scattering angular distribution and its Legendre coefficients and transition matrix elements,the Legendre coefficients of the discrete levels in the inelastic scattering channels, (3) energy spectra,more » (4) double differential cross section of the inelastic channel and of the neutron outgoing channels.« less
Nonlinear eigenvalue problems in Density Functional Theory calculations
Fattebert, J
2009-08-28
Developed in the 1960's by W. Kohn and coauthors, Density Functional Theory (DFT) is a very popular quantum model for First-Principles simulations in chemistry and material sciences. It allows calculations of systems made of hundreds of atoms. Indeed DFT reduces the 3N-dimensional Schroedinger electronic structure problem to the search for a ground state electronic density in 3D. In practice it leads to the search for N electronic wave functions solutions of an energy minimization problem in 3D, or equivalently the solution of an eigenvalue problem with a non-linear operator.
Code System to Calculate Pressure Vessel Failure Probabilities.
Energy Science and Technology Software Center (OSTI)
2001-03-27
Version 00 OCTAVIA (Operationally Caused Transients And Vessel Integrity Analysis) calculates the probability of pressure vessel failure from operationally-caused pressure transients which can occur in a pressurized water reactor (PWR). For specified vessel and operating environment characteristics the program computes the failure pressure at which the vessel will fail for different-sized flaws existing in the beltline and the probability of vessel failure per reactor year due to the flaw. The probabilities are summed over themore » various flaw sizes to obtain the total vessel failure probability. Sensitivity studies can be performed to investigate different vessel or operating characteristics in the same computer run.« less
Integrated Biorefinery Lessons Learned and Best Practices
Breakout Session 1D—Building Market Confidence and Understanding I: Integrated Biorefinery (Lessons Learned and Best Practices) Integrated Biorefinery Lessons Learned and Best Practices Glenn Doyle, Technology Manager, Bioenergy Technologies Office, U.S. Department of Energy
Lessons Learned Quarterly Report, December 2002 | Department...
this issue of LLQR is longer than usual, I encourage you to read all the news, views, and lessons learned. We thank you for your continuing support of the Lessons Learned program....
Calculation of the Beam Field in the LCLS Bunch Length Monitor
Stupakov, G.; Ding, Y.; Huang, Z.; /SLAC
2006-06-07
Maintaining a stable bunch length and peak current is a critical step for the reliable operation of a SASE based x-ray source. In the LCLS, relative bunch length monitors (BLM) right after both bunch compressors are proposed based on the coherent radiation generated by the short electron bunch. Due to its diagnostic setup, the standard far field synchrotron radiation formula and well-developed numerical codes do not apply for the analysis of the BLM performance. In this paper, we develop a calculation procedure to take into account the near field effect, the effect of a short bending magnet, and the diffraction effect of the radiation transport optics. We find the frequency response of the BLM after the first LCLS bunch compressor and discuss its expected performance.
Calculation code evaluating the confinement of a nuclear facility in case of fires
Laborde, J.C.; Prevost, C.; Vendel, J.
1995-02-01
Accident events involving fire are quite frequent and could have a severe effect on the safety of nuclear facilities. As confinement must be maintained, the ventilation and filtration systems have to be designed to limit radioactive release to the environment. To determine and analyse the consequences of a fire on the contamination confinement, IPSN, COGEMA and SGN are participating in development of a calculation code based on introduction, in the SIMEVENT ventilation code, of various models associated to fire risk and mass transfer in the ventilation networks. This calculation code results from the coupling of the SIMEVENT code with several models describing the temperature in a room resulting of a fire, the temperatures along the ventilation ducts, the contamination transfers through out the ventilation equipments (ducts, dampers, valves, air cleaning systems) and the High Efficiency Particulate Air (HEPA) filters clogging. The paper proposed presents the current level of progress in development of this calculation code. It describes, in particular, the empirical model used for the clogging of HEPA filters by the aerosols derived from the combustion of standard materials used in the nuclear industry. It describes, also, the specific models used to take into account the mass transfers and resulting from the basic mechanisms of aerosols physics. In addition, an assessment of this code is given using the example of a simple laboratory installation.