De, S; Suthar, B; Rife, D; Sikha, G; Subramanian, VR
2013-07-23
Lithium-ion batteries are typically modeled using porous electrode theory coupled with various transport and reaction mechanisms with an appropriate discretization or approximation for the solid phase diffusion within the electrode particle. One of the major difficulties in simulating Li-ion battery models is the need for simulating solid-phase diffusion in the second radial dimension r within the particle. It increases the complexity of the model as well as the computation time/cost to a great extent. This is Particularly true for the inclusion of pressure induced diffusion inside particles experiencing volume change. A computationally efficient representation for solid-phase diffusion is discussed in this paper. The operating condition has a significant effect on the validity, accuracy, and efficiency of various approximations for the solid-phase transport governed by pressure induced diffusion. This paper introduces efficient methods for solid phase reformulation - (1) parabolic profile approach and (2) a mixed order finite difference method for approximating/representing solid-phase concentration variations within the active materials of porous electrodes for macroscopic models for lithium-ion batteries. (C) 2013 The Electrochemical Society. All rights reserved.
A review of porous media enhanced vapor-phase diffusion mechanisms...
Office of Scientific and Technical Information (OSTI)
data: Does enhanced vapor-phase diffusion exist? Citation Details In-Document Search Title: A review of porous media enhanced vapor-phase diffusion mechanisms, models, and data: ...
MODEL OF DIFFUSERS / PERMEATORS FOR HYDROGEN PROCESSING
Hang, T; William Jacobs, W
2007-08-27
Palladium-silver (Pd-Ag) diffusers are mainstays of hydrogen processing. Diffusers separate hydrogen from inert species such as nitrogen, argon or helium. The tubing becomes permeable to hydrogen when heated to more than 250 C and a differential pressure is created across the membrane. The hydrogen diffuses better at higher temperatures. Experimental or experiential results have been the basis for determining or predicting a diffuser's performance. However, the process can be mathematically modeled, and comparison to experimental or other operating data can be utilized to improve the fit of the model. A reliable model-based diffuser system design is the goal which will have impacts on tritium and hydrogen processing. A computer model has been developed to solve the differential equations for diffusion given the operating boundary conditions. The model was compared to operating data for a low pressure diffuser system. The modeling approach and the results are presented in this paper.
Mechanisms of Stochastic Diffusion of Energetic Ions in Spherical Tori
Ya.I. Kolesnichenko; R.B. White; Yu.V. Yakovenko
2001-01-18
Stochastic diffusion of the energetic ions in spherical tori is considered. The following issues are addressed: (I) Goldston-White-Boozer diffusion in a rippled field; (ii) cyclotron-resonance-induced diffusion caused by the ripple; (iii) effects of non-conservation of the magnetic moment in an axisymmetric field. It is found that the stochastic diffusion in spherical tori with a weak magnetic field has a number of peculiarities in comparison with conventional tokamaks; in particular, it is characterized by an increased role of mechanisms associated with non-conservation of the particle magnetic moment. It is concluded that in current experiments on National Spherical Torus eXperiment (NSTX) the stochastic diffusion does not have a considerable influence on the confinement of energetic ions.
Dynamics and diffusion mechanism of low-density liquid silicon
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Shen, B.; Wang, Z. Y.; Dong, F.; Guo, Y. R.; Zhang, R. J.; Zheng, Y. X.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.
2015-11-05
A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using themore » classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.« less
Dynamics and diffusion mechanism of low-density liquid silicon
Shen, B.; Wang, Z. Y.; Dong, F.; Guo, Y. R.; Zhang, R. J.; Zheng, Y. X.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.; Chen, L. Y.
2015-11-05
A first-order phase transition from a high-density liquid to a low-density liquid has been proposed to explain the various thermodynamic anomies of water. It also has been proposed that such liquid–liquid phase transition would exist in supercooled silicon. Computer simulation studies show that, across the transition, the diffusivity drops roughly 2 orders of magnitude, and the structures exhibit considerable tetrahedral ordering. The resulting phase is a highly viscous, low-density liquid silicon. Investigations on the atomic diffusion of such a novel form of liquid silicon are of high interest. Here we report such diffusion results from molecular dynamics simulations using the classical Stillinger–Weber (SW) potential of silicon. We show that the atomic diffusion of the low-density liquid is highly correlated with local tetrahedral geometries. We also show that atoms diffuse through hopping processes within short ranges, which gradually accumulate to an overall random motion for long ranges as in normal liquids. There is a close relationship between dynamical heterogeneity and hopping process. We point out that the above diffusion mechanism is closely related to the strong directional bonding nature of the distorted tetrahedral network. Here, our work offers new insights into the complex behavior of the highly viscous low density liquid silicon, suggesting similar diffusion behaviors in other tetrahedral coordinated liquids that exhibit liquid–liquid phase transition such as carbon and germanium.
Modeling heat conduction and radiation transport with the diffusion...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
heat conduction and radiation transport with the diffusion equation in NIF ALE-AMR This ... IOPscience Modeling Heat Conduction and Radiation Transport with the Diffusion Equation in ...
Distributed Energy Resources Market Diffusion Model
Maribu, Karl Magnus; Firestone, Ryan; Marnay, Chris; Siddiqui,Afzal S.
2006-06-16
Distributed generation (DG) technologies, such as gas-fired reciprocating engines and microturbines, have been found to be economically beneficial in meeting commercial-sector electrical, heating, and cooling loads. Even though the electric-only efficiency of DG is lower than that offered by traditional central stations, combined heat and power (CHP) applications using recovered heat can make the overall system energy efficiency of distributed energy resources (DER) greater. From a policy perspective, however, it would be useful to have good estimates of penetration rates of DER under various economic and regulatory scenarios. In order to examine the extent to which DER systems may be adopted at a national level, we model the diffusion of DER in the US commercial building sector under different technical research and technology outreach scenarios. In this context, technology market diffusion is assumed to depend on the system's economic attractiveness and the developer's knowledge about the technology. The latter can be spread both by word-of-mouth and by public outreach programs. To account for regional differences in energy markets and climates, as well as the economic potential for different building types, optimal DER systems are found for several building types and regions. Technology diffusion is then predicted via two scenarios: a baseline scenario and a program scenario, in which more research improves DER performance and stronger technology outreach programs increase DER knowledge. The results depict a large and diverse market where both optimal installed capacity and profitability vary significantly across regions and building types. According to the technology diffusion model, the West region will take the lead in DER installations mainly due to high electricity prices, followed by a later adoption in the Northeast and Midwest regions. Since the DER market is in an early stage, both technology research and outreach programs have the potential to increase
Distributed Wind Diffusion Model Overview (Presentation)
Preus, R.; Drury, E.; Sigrin, B.; Gleason, M.
2014-07-01
Distributed wind market demand is driven by current and future wind price and performance, along with several non-price market factors like financing terms, retail electricity rates and rate structures, future wind incentives, and others. We developed a new distributed wind technology diffusion model for the contiguous United States that combines hourly wind speed data at 200m resolution with high resolution electricity load data for various consumer segments (e.g., residential, commercial, industrial), electricity rates and rate structures for utility service territories, incentive data, and high resolution tree cover. The model first calculates the economics of distributed wind at high spatial resolution for each market segment, and then uses a Bass diffusion framework to estimate the evolution of market demand over time. The model provides a fundamental new tool for characterizing how distributed wind market potential could be impacted by a range of future conditions, such as electricity price escalations, improvements in wind generator performance and installed cost, and new financing structures. This paper describes model methodology and presents sample results for distributed wind market potential in the contiguous U.S. through 2050.
Numerical Modeling Studies of The Dissolution-Diffusion-Convection...
Office of Scientific and Technical Information (OSTI)
Numerical Modeling Studies of The Dissolution-Diffusion-Convection ProcessDuring CO2 Storage in Saline Aquifers Citation Details In-Document Search Title: Numerical Modeling ...
Ashby, M.F. . Dept. of Engineering)
1993-03-01
Goals of the program are to calculate the surface temperatures in dry sliding, develop a soft wear tester for ceramics, survey the wear mechanisms in brittle solids, and couple the temperature calculations with models to give wear maps for brittle solids. (DLC)
Continuum modeling of diffusion and dispersion in dense granular...
Office of Scientific and Technical Information (OSTI)
Title: Continuum modeling of diffusion and dispersion in dense granular flows Authors: Christov, Ivan C 1 ; Stone, Howard A 2 + Show Author Affiliations Los Alamos National ...
A coupling strategy for nonlocal and local diffusion models with...
Office of Scientific and Technical Information (OSTI)
Subject: 97 MATHEMATICS AND COMPUTING nonlocal models; coupling method; optimization; nonlocal vector calculus; mixed boundary conditions; nonlocal diffusion Word Cloud More Like ...
Radon diffusion through multilayer earthen covers: models and simulations
Mayer, D.W.; Oster, C.A.; Nelson, R.W.; Gee, G.W.
1981-09-01
A capability to model and analyze the fundamental interactions that influence the diffusion of radon gas through uranium mill tailings and cover systems has been investigated. The purpose of this study is to develop the theoretical basis for modeling radon diffusion and to develop an understanding of the fundamental interactions that influence radon diffusion. This study develops the theoretical basis for modeling radon diffusion in one, two and three dimensions. The theory has been incorporated into three computer models that are used to analyze several tailings and cover configurations. This report contains a discussion of the theoretical basis for modeling radon diffusion, a discussion of the computer models used to analyze uranium mill tailings and multilayered cover systems, and presents the results that have been obtained.
Modelling oxygen self-diffusion in UO2 under pressure
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Cooper, Michael William D.; Grimes, R. W.; Fitzpatrick, M. E.; Chroneos, A.
2015-10-22
Access to values for oxygen self-diffusion over a range of temperatures and pressures in UO2 is important to nuclear fuel applications. Here, elastic and expansivity data are used in the framework of a thermodynamic model, the cBΩ model, to derive the oxygen self-diffusion coefficient in UO2 over a range of pressures (0–10 GPa) and temperatures (300–1900 K). Furthermore, the significant reduction in oxygen self-diffusion as a function of increasing hydrostatic pressure, and the associated increase in activation energy, is identified.
Maeta, Takahiro; Sueoka, Koji
2014-08-21
Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.
Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers
Sun, Yunwei; Harley, Stephen J.; Glascoe, Elizabeth A.
2015-08-13
A high-fidelity model of kinetic and equilibrium sorption and diffusion is developed and exercised. The gas-diffusion model is coupled with a triple-sorption mechanism: Henry’s law absorption, Langmuir adsorption, and pooling or clustering of molecules at higher partial pressures. Sorption experiments are conducted and span a range of relative humidities (0-95 %) and temperatures (30-60 °C). Kinetic and equilibrium sorption properties and effective diffusivity are determined by minimizing the absolute difference between measured and modeled uptakes. Uncertainty quantification and sensitivity analysis methods are described and exercised herein to demonstrate the capability of this modeling approach. Water uptake in silica-filled and unfilled poly(dimethylsiloxane) networks is investigated; however, the model is versatile enough to be used with a wide range of materials and vapors.
Modeling Copper Diffusion in Polycrystalline CdTe Solar Cells
Akis, Richard; Brinkman, Daniel; Sankin, Igor; Fang, Tian; Guo, Da; Vasileska, Dragica; Ringhofer, Christain
2014-06-06
It is well known that Cu plays an important role in CdTe solar cell performance as a dopant. In this work, a finite-difference method is developed and used to simulate Cu diffusion in CdTe solar cells. In the simulations, which are done on a two-dimensional (2D) domain, the CdTe is assumed to be polycrystalline, with the individual grains separated by grain boundaries. When used to fit experimental Cu concentration data, bulk and grain boundary diffusion coefficients and activation energies for CdTe can be extracted. In the past, diffusion coefficients have been typically obtained by fitting data to simple functional forms of limited validity. By doing full simulations, the simplifying assumptions used in those analytical models are avoided and diffusion parameters can thus be determined more accurately
A fractional Fokker-Planck model for anomalous diffusion
Anderson, Johan; Kim, Eun-jin; Moradi, Sara
2014-12-15
In this paper, we present a study of anomalous diffusion using a Fokker-Planck description with fractional velocity derivatives. The distribution functions are found using numerical means for varying degree of fractionality of the stable Lévy distribution. The statistical properties of the distribution functions are assessed by a generalized normalized expectation measure and entropy in terms of Tsallis statistical mechanics. We find that the ratio of the generalized entropy and expectation is increasing with decreasing fractionality towards the well known so-called sub-diffusive domain, indicating a self-organising behavior.
Discrepancies in Shortwave Diffuse Measured and Modeled Irradiances in Antarctica
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Discrepancies in Shortwave Diffuse Measured and Modeled Irradiances in Antarctica A. Payton, P. Ricchiazzi, and C. Gautier University of California Santa Barbara, California D. Lubin Scripps Scripps Institution of Oceanography La Jolla, California Introduction Measurements of clear-sky shortwave (SW) radiation at the surface show discrepancies between measurements and model simulations, but only for certain measurements across time and space. Most of the observations entail broadband
Yao, Yi; Berkowitz, Max L. E-mail: ykanai@unc.edu; Kanai, Yosuke E-mail: ykanai@unc.edu
2015-12-28
The translational diffusivity of water in solutions of alkali halide salts depends on the identity of ions, exhibiting dramatically different behavior even in solutions of similar salts of NaCl and KCl. The water diffusion coefficient decreases as the salt concentration increases in NaCl. Yet, in KCl solution, it slightly increases and remains above bulk value as salt concentration increases. Previous classical molecular dynamics simulations have failed to describe this important behavior even when polarizable models were used. Here, we show that inclusion of dynamical charge transfer among water molecules produces results in a quantitative agreement with experiments. Our results indicate that the concentration-dependent diffusivity reflects the importance of many-body effects among the water molecules in aqueous ionic solutions. Comparison with quantum mechanical calculations shows that a heterogeneous and extended distribution of charges on water molecules around the ions due to ion-water and also water-water charge transfer plays a very important role in controlling water diffusivity. Explicit inclusion of the charge transfer allows us to model accurately the difference in the concentration-dependent water diffusivity between Na{sup +} and K{sup +} ions in simulations, and it is likely to impact modeling of a wide range of systems for medical and technological applications.
Characterization and modeling of thermal diffusion and aggregation in nanofluids.
Gharagozloo, Patricia E.; Goodson, Kenneth E.
2010-05-01
Fluids with higher thermal conductivities are sought for fluidic cooling systems in applications including microprocessors and high-power lasers. By adding high thermal conductivity nanoscale metal and metal oxide particles to a fluid the thermal conductivity of the fluid is enhanced. While particle aggregates play a central role in recent models for the thermal conductivity of nanofluids, the effect of particle diffusion in a temperature field on the aggregation and transport has yet to be studied in depth. The present work separates the effects of particle aggregation and diffusion using parallel plate experiments, infrared microscopy, light scattering, Monte Carlo simulations, and rate equations for particle and heat transport in a well dispersed nanofluid. Experimental data show non-uniform temporal increases in thermal conductivity above effective medium theory and can be well described through simulation of the combination of particle aggregation and diffusion. The simulation shows large concentration distributions due to thermal diffusion causing variations in aggregation, thermal conductivity and viscosity. Static light scattering shows aggregates form more quickly at higher concentrations and temperatures, which explains the increased enhancement with temperature reported by other research groups. The permanent aggregates in the nanofluid are found to have a fractal dimension of 2.4 and the aggregate formations that grow over time are found to have a fractal dimension of 1.8, which is consistent with diffusion limited aggregation. Calculations show as aggregates grow the viscosity increases at a faster rate than thermal conductivity making the highly aggregated nanofluids unfavorable, especially at the low fractal dimension of 1.8. An optimum nanoparticle diameter for these particular fluid properties is calculated to be 130 nm to optimize the fluid stability by reducing settling, thermal diffusion and aggregation.
Diffusion-controlled reactions modeling in Geant4-DNA
Karamitros, M.; Luan, S.; Bernal, M.A.; Allison, J.; Baldacchino, G.; Davidkova, M.; Francis, Z.; Friedland, W.; Ivantchenko, V.; Ivantchenko, A.; Mantero, A.; Nieminem, P.; Santin, G.; Tran, H.N.; Stepan, V.; Incerti, S.
2014-10-01
Context Under irradiation, a biological system undergoes a cascade of chemical reactions that can lead to an alteration of its normal operation. There are different types of radiation and many competing reactions. As a result the kinetics of chemical species is extremely complex. The simulation becomes then a powerful tool which, by describing the basic principles of chemical reactions, can reveal the dynamics of the macroscopic system. To understand the dynamics of biological systems under radiation, since the 80s there have been on-going efforts carried out by several research groups to establish a mechanistic model that consists in describing all the physical, chemical and biological phenomena following the irradiation of single cells. This approach is generally divided into a succession of stages that follow each other in time: (1) the physical stage, where the ionizing particles interact directly with the biological material; (2) the physico-chemical stage, where the targeted molecules release their energy by dissociating, creating new chemical species; (3) the chemical stage, where the new chemical species interact with each other or with the biomolecules; (4) the biological stage, where the repairing mechanisms of the cell come into play. This article focuses on the modeling of the chemical stage. Method This article presents a general method of speeding-up chemical reaction simulations in fluids based on the Smoluchowski equation and Monte-Carlo methods, where all molecules are explicitly simulated and the solvent is treated as a continuum. The model describes diffusion-controlled reactions. This method has been implemented in Geant4-DNA. The keys to the new algorithm include: (1) the combination of a method to compute time steps dynamically with a Brownian bridge process to account for chemical reactions, which avoids costly fixed time step simulations; (2) a kd tree data structure for quickly locating, for a given molecule, its closest reactants. The
Mechanical effects in cookoff modeling
Gross, R.J.; Baer, M.R.; Hobbs, M.L.
1994-07-01
Complete cookoff modeling of energetic material in confined geometries must couple thermal, chemical and mechanical effects. In the past, modeling has focused on the prediction of the onset of combustion behavior based only on thermal-chemistry effects with little or no regard to the mechanical behavior of the energetic material. In this paper, an analysis tool is outlined which couples thermal, chemical, and mechanical behavior for one-dimensional Geometries comprised of multi-materials. A reactive heat flow code, XCHEM, and a quasistatic mechanics code, SANTOS, have been completely coupled using, a reactive, elastic-plastic constitutive model describing pressurization of the energetic material. This new Thermally Reactive Elastic-plastic explosive code, TREX, was developed to assess the coupling, of mechanics with thermal chemistry making multidimensional cookoff analysis possible. In this study, TREX is applied to confined and unconfined systems. The confined systems simulate One-Dimensional Time to explosion (ODTX) experiments in both spherical and cylindrical configurations. The spherical ODTX system is a 1.27 cm diameter sphere of TATB confined by aluminum exposed to a constant external temperature. The cylindrical ODTX system is an aluminum tube filled with HMX, NC, and inert exposed to a constant temperature bath. Finally. an unconfined system consisting of a hollow steel cylinder filled with a propellant composed of Al, RMX, and NC, representative of a rocket motor, is considered. This model system is subjected to transient internal and external radiative/convective boundary conditions representative of 5 minutes exposure to a fire. The confined systems show significant pressure prior to ignition, and the unconfined system shows extrusion of the propellent suggesting that the energetic material becomes more shock sensitive.
THE LOS ALAMOS NATIONAL LABORATORY ATMOSPHERIC TRANSPORT AND DIFFUSION MODELS
M. WILLIAMS
1999-08-01
The LANL atmospheric transport and diffusion models are composed of two state-of-the-art computer codes. The first is an atmospheric wind model called HOThlAC, Higher Order Turbulence Model for Atmospheric circulations. HOTMAC generates wind and turbulence fields by solving a set of atmospheric dynamic equations. The second is an atmospheric diffusion model called RAPTAD, Random Particle Transport And Diffusion. RAPTAD uses the wind and turbulence output from HOTMAC to compute particle trajectories and concentration at any location downwind from a source. Both of these models, originally developed as research codes on supercomputers, have been modified to run on microcomputers. Because the capability of microcomputers is advancing so rapidly, the expectation is that they will eventually become as good as today's supercomputers. Now both models are run on desktop or deskside computers, such as an IBM PC/AT with an Opus Pm 350-32 bit coprocessor board and a SUN workstation. Codes have also been modified so that high level graphics, NCAR Graphics, of the output from both models are displayed on the desktop computer monitors and plotted on a laser printer. Two programs, HOTPLT and RAPLOT, produce wind vector plots of the output from HOTMAC and particle trajectory plots of the output from RAPTAD, respectively. A third CONPLT provides concentration contour plots. Section II describes step-by-step operational procedures, specifically for a SUN-4 desk side computer, on how to run main programs HOTMAC and RAPTAD, and graphics programs to display the results. Governing equations, boundary conditions and initial values of HOTMAC and RAPTAD are discussed in Section III. Finite-difference representations of the governing equations, numerical solution procedures, and a grid system are given in Section IV.
Bouchet, Freddy; Dauxois, Thierry
2005-10-01
We explain the ubiquity and extremely slow evolution of non-Gaussian out-of-equilibrium distributions for the Hamiltonian mean-field model, by means of traditional kinetic theory. Deriving the Fokker-Planck equation for a test particle, one also unambiguously explains and predicts striking slow algebraic relaxation of the momenta autocorrelation, previously found in numerical simulations. Finally, angular anomalous diffusion are predicted for a large class of initial distributions. Nonextensive statistical mechanics is shown to be unnecessary for the interpretation of these phenomena.
Andersson, Anders David Ragnar; Pastore, Giovanni; Liu, Xiang-Yang; Perriot, Romain Thibault; Tonks, Michael; Stanek, Christopher Richard
2014-11-07
This report summarizes the development of new fission gas diffusion models from lower length scale simulations and assessment of these models in terms of annealing experiments and fission gas release simulations using the BISON fuel performance code. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations, continuum models for diffusion of xenon (Xe) in UO_{2} were derived for both intrinsic conditions and under irradiation. The importance of the large X_{eU3O} cluster (a Xe atom in a uranium + oxygen vacancy trap site with two bound uranium vacancies) is emphasized, which is a consequence of its high mobility and stability. These models were implemented in the MARMOT phase field code, which is used to calculate effective Xe diffusivities for various irradiation conditions. The effective diffusivities were used in BISON to calculate fission gas release for a number of test cases. The results are assessed against experimental data and future directions for research are outlined based on the conclusions.
Molecular Modeling of Diffusion on a Crystalline PETN Surface
Lin, P; Khare, R; Gee, R H; Weeks, B L
2007-07-13
Surface diffusion on a PETN crystal was investigated by treating the surface diffusion as an activated process in the formalism of transition state theory. In particular, surface diffusion on the (110) and (101) facets, as well as diffusion between these facets, were considered. We successfully obtained the potential energy barriers required for PETN surface diffusion. Our results show that the (110) surface is more thermally active than the (101) surface and PETN molecules mainly diffuses from the (110) to (101) facet. These results are in good agreement with experimental observations and previous simulations.
LHC Beam Diffusion Dependence on RF Noise: Models And Measurements
Mastorides, T.; Rivetta, C.; Fox, J.D.; Van Winkle, D.; Baudrenghien, P.; Butterworth, A.; Molendijk, J.; ,
2010-09-14
Radio Frequency (RF) accelerating system noise and non-idealities can have detrimental impact on the LHC performance through longitudinal motion and longitudinal emittance growth. A theoretical formalism has been developed to relate the beam and RF loop dynamics with the bunch length growth [1]. Measurements were conducted at LHC to validate the formalism, determine the performance limiting RF components, and provide the foundation for beam diffusion estimates for higher energies and intensities. A brief summary of these results is presented in this work. During a long store, the relation between the energy lost to synchrotron radiation and the noise injected to the beam by the RF accelerating voltage determines the growth of the bunch energy spread and longitudinal emittance. Since the proton synchrotron radiation in the LHC is very low, the beam diffusion is extremely sensitive to RF perturbations. The theoretical formalism presented in [1], suggests that the noise experienced by the beam depends on the cavity phase noise power spectrum, filtered by the beam transfer function, and aliased due to the periodic sampling of the accelerating voltage signal V{sub c}. Additionally, the dependence of the RF accelerating cavity noise spectrum on the Low Level RF (LLRF) configurations has been predicted using time-domain simulations and models [2]. In this work, initial measurements at the LHC supporting the above theoretical formalism and simulation predictions are presented.
Model-Independent Characterization of Charge Diffusion in Thick...
Office of Scientific and Technical Information (OSTI)
absorption length is smaller than the silicon thickness and the diffusion scale is of ... ELECTRIC FIELDS; PHOTONS; PROBABILITY; SILICON; THICKNESS; TRANSPORT Word Cloud More ...
Subgrid models for mass and thermal diffusion in turbulent mixing
Sharp, David H; Lim, Hyunkyung; Li, Xiao - Lin; Gilmm, James G
2008-01-01
We are concerned with the chaotic flow fields of turbulent mixing. Chaotic flow is found in an extreme form in multiply shocked Richtmyer-Meshkov unstable flows. The goal of a converged simulation for this problem is twofold: to obtain converged solutions for macro solution features, such as the trajectories of the principal shock waves, mixing zone edges, and mean densities and velocities within each phase, and also for such micro solution features as the joint probability distributions of the temperature and species concentration. We introduce parameterized subgrid models of mass and thermal diffusion, to define large eddy simulations (LES) that replicate the micro features observed in the direct numerical simulation (DNS). The Schmidt numbers and Prandtl numbers are chosen to represent typical liquid, gas and plasma parameter values. Our main result is to explore the variation of the Schmidt, Prandtl and Reynolds numbers by three orders of magnitude, and the mesh by a factor of 8 per linear dimension (up to 3200 cells per dimension), to allow exploration of both DNS and LES regimes and verification of the simulations for both macro and micro observables. We find mesh convergence for key properties describing the molecular level of mixing, including chemical reaction rates between the distinct fluid species. We find results nearly independent of Reynolds number for Re 300, 6000, 600K . Methodologically, the results are also new. In common with the shock capturing community, we allow and maintain sharp solution gradients, and we enhance these gradients through use of front tracking. In common with the turbulence modeling community, we include subgrid scale models with no adjustable parameters for LES. To the authors' knowledge, these two methodologies have not been previously combined. In contrast to both of these methodologies, our use of Front Tracking, with DNS or LES resolution of the momentum equation at or near the Kolmogorov scale, but without resolving the
Developing A Laser Shockwave Model For Characterizing Diffusion Bonded Interfaces
James A. Smith; Jeffrey M. Lacy; Barry H. Rabin
2014-07-01
12. Other advances in QNDE and related topics: Preferred Session Laser-ultrasonics Developing A Laser Shockwave Model For Characterizing Diffusion Bonded Interfaces 41st Annual Review of Progress in Quantitative Nondestructive Evaluation Conference QNDE Conference July 20-25, 2014 Boise Centre 850 West Front Street Boise, Idaho 83702 James A. Smith, Jeffrey M. Lacy, Barry H. Rabin, Idaho National Laboratory, Idaho Falls, ID ABSTRACT: The US National Nuclear Security Agency has a Global Threat Reduction Initiative (GTRI) which is assigned with reducing the worldwide use of high-enriched uranium (HEU). A salient component of that initiative is the conversion of research reactors from HEU to low enriched uranium (LEU) fuels. An innovative fuel is being developed to replace HEU. The new LEU fuel is based on a monolithic fuel made from a U-Mo alloy foil encapsulated in Al-6061 cladding. In order to complete the fuel qualification process, the laser shock technique is being developed to characterize the clad-clad and fuel-clad interface strengths in fresh and irradiated fuel plates. The Laser Shockwave Technique (LST) is being investigated to characterize interface strength in fuel plates. LST is a non-contact method that uses lasers for the generation and detection of large amplitude acoustic waves to characterize interfaces in nuclear fuel plates. However the deposition of laser energy into the containment layer on specimen’s surface is intractably complex. The shock wave energy is inferred from the velocity on the backside and the depth of the impression left on the surface from the high pressure plasma pulse created by the shock laser. To help quantify the stresses and strengths at the interface, a finite element model is being developed and validated by comparing numerical and experimental results for back face velocities and front face depressions with experimental results. This paper will report on initial efforts to develop a finite element model for laser
Kwong, S.; Jivkov, A.P.
2012-07-01
disposal system to evolve in a physically realistic manner. In the example presented the reactive-transport coupling develops chemically reducing zones, which limit the transport of uranium. This illustrates the potential significance of media degradation and chemical effect on the transport of radionuclides which would need to be taken into account when examining the long-term behaviour and containment properties of the geological disposal system. Microstructure-informed modelling and its potential linkage with continuum flow modelling is a subject of ongoing studies. The approach of microstructure-informed modelling is discussed to provide insight and a mechanistic understanding of macroscopic parameters and their evolution. The proposed theoretical and methodological basis for microstructure-informed modelling of porous quasi-brittle media has the potential to develop into an explanatory and predictive tool for deriving mechanism-based, as opposed to phenomenological, evolution laws for macroscopic properties. These concepts in micro-scale modelling are likely to be applicable to the diffusion process, in addition to advective transport illustrated here for porous media. (authors)
Cosmology with matter diffusion
Calogero, Simone; Velten, Hermano E-mail: velten@cce.ufes.br
2013-11-01
We construct a viable cosmological model based on velocity diffusion of matter particles. In order to ensure the conservation of the total energy-momentum tensor in the presence of diffusion, we include a cosmological scalar field ? which we identify with the dark energy component of the universe. The model is characterized by only one new degree of freedom, the diffusion parameter ?. The standard ?CDM model can be recovered by setting ? = 0. If diffusion takes place (? > 0) the dynamics of the matter and of the dark energy fields are coupled. We argue that the existence of a diffusion mechanism in the universe may serve as a theoretical motivation for interacting models. We constrain the background dynamics of the diffusion model with Supernovae, H(z) and BAO data. We also perform a perturbative analysis of this model in order to understand structure formation in the universe. We calculate the impact of diffusion both on the CMB spectrum, with particular attention to the integrated Sachs-Wolfe signal, and on the matter power spectrum P(k). The latter analysis places strong constraints on the magnitude of the diffusion mechanism but does not rule out the model.
Mechanical modeling of the growth of salt structures
Alfaro, R.A.M.
1993-05-01
A 2D numerical model for studying the morphology and history of salt structures by way of computer simulations is presented. The model is based on conservation laws for physical systems, a fluid marker equation to keep track of the salt/sediments interface, and two constitutive laws for rocksalt. When buoyancy alone is considered, the fluid-assisted diffusion model predicts evolution of salt structures 2.5 times faster than the power-law creep model. Both rheological laws predict strain rates of the order of 4.0 {times} 10{sup {minus}15}s{sup {minus}1} for similar structural maturity level of salt structures. Equivalent stresses and viscosities predicted by the fluid-assisted diffusion law are 10{sup 2} times smaller than those predicted by the power-law creep rheology. Use of East Texas Basin sedimentation rates and power-law creep rheology indicate that differential loading is an effective mechanism to induce perturbations that amplify and evolve to mature salt structures, similar to those observed under natural geological conditions.
Measuring and modeling diffuse scattering in protein X-ray crystallography
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Van Benschoten, Andrew H.; Liu, Lin; Gonzalez, Ana; Brewster, Aaron S.; Sauter, Nicholas K.; Fraser, James S.; Wall, Michael E.
2016-03-28
X-ray diffraction has the potential to provide rich information about the structural dynamics of macromolecules. To realize this potential, both Bragg scattering, which is currently used to derive macromolecular structures, and diffuse scattering, which reports on correlations in charge density variations, must be measured. Until now, measurement of diffuse scattering from protein crystals has been scarce because of the extra effort of collecting diffuse data. Here, we present 3D measurements of diffuse intensity collected from crystals of the enzymes cyclophilin A and trypsin. The measurements were obtained from the same X-ray diffraction images as the Bragg data, using best practicesmore » for standard data collection. To model the underlying dynamics in a practical way that could be used during structure refinement, we tested translation–libration–screw (TLS), liquid-like motions (LLM), and coarse-grained normal-modes (NM) models of protein motions. The LLM model provides a global picture of motions and was refined against the diffuse data, whereas the TLS and NM models provide more detailed and distinct descriptions of atom displacements, and only used information from the Bragg data. Whereas different TLS groupings yielded similar Bragg intensities, they yielded different diffuse intensities, none of which agreed well with the data. In contrast, both the LLM and NM models agreed substantially with the diffuse data. In conclusion, these results demonstrate a realistic path to increase the number of diffuse datasets available to the wider biosciences community and indicate that dynamics-inspired NM structural models can simultaneously agree with both Bragg and diffuse scattering.« less
Gas-Phase Diffusion in Porous Media: Comparison of Models Stephen...
Office of Scientific and Technical Information (OSTI)
... into the model through the Klinkenberg factor, b, or k k,(l+bP,) (2) The effective ... Ordinary and Knudsen diffusion are combined through addition of momentum transfer based on ...
Modeling the mechanical response of PBX 9501
Ragaswamy, Partha; Lewis, Matthew W; Liu, Cheng; Thompson, Darla G
2010-01-01
An engineering overview of the mechanical response of Plastic-Bonded eXplosives (PBXs), specifically PBX 9501, will be provided with emphasis on observed mechanisms associated with different types of mechanical testing. Mechanical tests in the form of uniaxial tension, compression, cyclic loading, creep (compression and tension), and Hopkinson bar show strain rate and temperature dependence. A range of mechanical behavior is observed which includes small strain recoverable response in the form of viscoelasticity; change in stiffness and softening beyond peak strength due to damage in the form microcracks, debonding, void formation and the growth of existing voids; inelastic response in the form of irrecoverable strain as shown in cyclic tests, and viscoelastic creep combined with plastic response as demonstrated in creep and recovery tests. The main focus of this paper is to elucidate the challenges and issues involved in modeling the mechanical behavior of PBXs for simulating thermo-mechanical responses in engineering components. Examples of validation of a constitutive material model based on a few of the observed mechanisms will be demonstrated against three point bending, split Hopkinson pressure bar and Brazilian disk geometry.
Comprehensive mechanisms for combustion chemistry: Experiment, modeling, and sensitivity analysis
Dryer, F.L.; Yetter, R.A.
1993-12-01
This research program is an integrated experimental/numerical effort to study pyrolysis and oxidation reactions and mechanisms for small-molecule hydrocarbon structures under conditions representative of combustion environments. The experimental aspects of the work are conducted in large diameter flow reactors, at pressures from one to twenty atmospheres, temperatures from 550 K to 1200 K, and with observed reaction times from 10{sup {minus}2} to 5 seconds. Gas sampling of stable reactant, intermediate, and product species concentrations provides not only substantial definition of the phenomenology of reaction mechanisms, but a significantly constrained set of kinetic information with negligible diffusive coupling. Analytical techniques used for detecting hydrocarbons and carbon oxides include gas chromatography (GC), and gas infrared (NDIR) and FTIR methods are utilized for continuous on-line sample detection of light absorption measurements of OH have also been performed in an atmospheric pressure flow reactor (APFR), and a variable pressure flow (VPFR) reactor is presently being instrumented to perform optical measurements of radicals and highly reactive molecular intermediates. The numerical aspects of the work utilize zero and one-dimensional pre-mixed, detailed kinetic studies, including path, elemental gradient sensitivity, and feature sensitivity analyses. The program emphasizes the use of hierarchical mechanistic construction to understand and develop detailed kinetic mechanisms. Numerical studies are utilized for guiding experimental parameter selections, for interpreting observations, for extending the predictive range of mechanism constructs, and to study the effects of diffusive transport coupling on reaction behavior in flames. Modeling using well defined and validated mechanisms for the CO/H{sub 2}/oxidant systems.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Woehl, Taylor J.; Prozorov, Tanya
2015-08-20
The mechanisms for nanoparticle self-assembly are often inferred from the morphology of the final nanostructures in terms of attractive and repulsive interparticle interactions. Understanding how nanoparticle building blocks are pieced together during self-assembly is a key missing component needed to unlock new strategies and mechanistic understanding of this process. Here we use real-time nanoscale kinetics derived from liquid cell transmission electron microscopy investigation of nanoparticle self-assembly to show that nanoparticle mobility dictates the pathway for self-assembly and final nanostructure morphology. We describe a new method for modulating nanoparticle diffusion in a liquid cell, which we employ to systematically investigate themore » effect of mobility on self-assembly of nanoparticles. We interpret the observed diffusion in terms of electrostatically induced surface diffusion resulting from nanoparticle hopping on the liquid cell window surface. Slow-moving nanoparticles self-assemble predominantly into linear 1D chains by sequential attachment of nanoparticles to existing chains, while highly mobile nanoparticles self-assemble into chains and branched structures by chain–chain attachments. Self-assembly kinetics are consistent with a diffusion-driven mechanism; we attribute the change in self-assembly pathway to the increased self-assembly rate of highly mobile nanoparticles. Furthermore, these results indicate that nanoparticle mobility can dictate the self-assembly mechanism and final nanostructure morphology in a manner similar to interparticle interactions.« less
Woehl, Taylor J.; Prozorov, Tanya
2015-08-20
The mechanisms for nanoparticle self-assembly are often inferred from the morphology of the final nanostructures in terms of attractive and repulsive interparticle interactions. Understanding how nanoparticle building blocks are pieced together during self-assembly is a key missing component needed to unlock new strategies and mechanistic understanding of this process. Here we use real-time nanoscale kinetics derived from liquid cell transmission electron microscopy investigation of nanoparticle self-assembly to show that nanoparticle mobility dictates the pathway for self-assembly and final nanostructure morphology. We describe a new method for modulating nanoparticle diffusion in a liquid cell, which we employ to systematically investigate the effect of mobility on self-assembly of nanoparticles. We interpret the observed diffusion in terms of electrostatically induced surface diffusion resulting from nanoparticle hopping on the liquid cell window surface. Slow-moving nanoparticles self-assemble predominantly into linear 1D chains by sequential attachment of nanoparticles to existing chains, while highly mobile nanoparticles self-assemble into chains and branched structures by chain–chain attachments. Self-assembly kinetics are consistent with a diffusion-driven mechanism; we attribute the change in self-assembly pathway to the increased self-assembly rate of highly mobile nanoparticles. Furthermore, these results indicate that nanoparticle mobility can dictate the self-assembly mechanism and final nanostructure morphology in a manner similar to interparticle interactions.
Modeling cation diffusion in compacted water-saturatedNa-bentonite at low ionic strength
Bourg, Ian C.; Sposito, Garrison; Bourg, Alain C.M.
2007-08-28
Sodium bentonites are used as barrier materials for the isolation of landfills and are under consideration for a similar use in the subsurface storage of high-level radioactive waste. The performance of these barriers is determined in large part by molecular diffusion in the bentonite pore space. We tested two current models of cation diffusion in bentonite against experimental data on the relative apparent diffusion coefficients of two representative cations, sodium and strontium. On the 'macropore/nanopore' model, solute molecules are divided into two categories, with unequal pore-scale diffusion coefficients, based on location: in macropores or in interlayer nanopores. On the 'surface diffusion' model, solute molecules are divided into categories based on chemical speciation: dissolved or adsorbed. The macropore/nanopore model agrees with all experimental data at partial montmorillonite dry densities ranging from 0.2 (a dilute bentonite gel) to 1.7 kg dm{sup -3} (a highly compacted bentonite with most of its pore space located in interlayer nanopores), whereas the surface diffusion model fails at partial montmorillonite dry densities greater than about 1.2 kg dm{sup -3}.
Plimpton, Steven J.; Sershen, Cheryl L.; May, Elebeoba E.
2015-01-01
This paper describes a method for incorporating a diffusion field modeling oxygen usage and dispersion in a multi-scale model of Mycobacterium tuberculosis (Mtb) infection mediated granuloma formation. We implemented this method over a floating-point field to model oxygen dynamics in host tissue during chronic phase response and Mtb persistence. The method avoids the requirement of satisfying the Courant-Friedrichs-Lewy (CFL) condition, which is necessary in implementing the explicit version of the finite-difference method, but imposes an impractical bound on the time step. Instead, diffusion is modeled by a matrix-based, steady state approximate solution to the diffusion equation. Moreover, presented in figure 1 is the evolution of the diffusion profiles of a containment granuloma over time.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Plimpton, Steven J.; Sershen, Cheryl L.; May, Elebeoba E.
2015-01-01
This paper describes a method for incorporating a diffusion field modeling oxygen usage and dispersion in a multi-scale model of Mycobacterium tuberculosis (Mtb) infection mediated granuloma formation. We implemented this method over a floating-point field to model oxygen dynamics in host tissue during chronic phase response and Mtb persistence. The method avoids the requirement of satisfying the Courant-Friedrichs-Lewy (CFL) condition, which is necessary in implementing the explicit version of the finite-difference method, but imposes an impractical bound on the time step. Instead, diffusion is modeled by a matrix-based, steady state approximate solution to the diffusion equation. Moreover, presented in figuremore » 1 is the evolution of the diffusion profiles of a containment granuloma over time.« less
A hybrid transport-diffusion model for radiative transfer in absorbing and scattering media
Roger, M.; Caliot, C.; Crouseilles, N.; Coelho, P.J.
2014-10-15
A new multi-scale hybrid transport-diffusion model for radiative transfer is proposed in order to improve the efficiency of the calculations close to the diffusive regime, in absorbing and strongly scattering media. In this model, the radiative intensity is decomposed into a macroscopic component calculated by the diffusion equation, and a mesoscopic component. The transport equation for the mesoscopic component allows to correct the estimation of the diffusion equation, and then to obtain the solution of the linear radiative transfer equation. In this work, results are presented for stationary and transient radiative transfer cases, in examples which concern solar concentrated and optical tomography applications. The Monte Carlo and the discrete-ordinate methods are used to solve the mesoscopic equation. It is shown that the multi-scale model allows to improve the efficiency of the calculations when the medium is close to the diffusive regime. The proposed model is a good alternative for radiative transfer at the intermediate regime where the macroscopic diffusion equation is not accurate enough and the radiative transfer equation requires too much computational effort.
Wear-mechanism modelling. Final report
Ashby, M.F.
1993-03-01
Goals of the program are to calculate the surface temperatures in dry sliding, develop a soft wear tester for ceramics, survey the wear mechanisms in brittle solids, and couple the temperature calculations with models to give wear maps for brittle solids. (DLC)
Notes on the Langevin model for turbulent diffusion of ``marked`` particles
Rodean, H.C.
1994-01-26
Three models for scalar diffusion in turbulent flow (eddy diffusivity, random displacement, and on the Langevin equation) are briefly described. These models random velocity increment based Fokker-Planck equation is introduced as are then examined in more detail in the reverse order. The Fokker-Planck equation is the Eulerian equivalent of the Lagrangian Langevin equation, and the derivation of e outlined. The procedure for obtaining the deterministic and stochastic components of the Langevin equation from Kolmogorov`s 1941 inertial range theory and the Fokker-Planck equation is described. it is noted that a unique form of the Langevin equation can be determined for diffusion in one dimension but not in two or three. The Langevin equation for vertical diffusion in the non-Gaussian convective boundary layer is presented and successively simplified for Gaussian inhomogeneous turbulence and Gaussian homogeneous turbulence in turn. The Langevin equation for Gaussian inhomogeneous turbulence is mathematically transformed into the random displacement model. It is shown how the Fokker-Planck equation for the random displacement model is identical in form to the partial differential equation for the eddy diffusivity model. It is noted that the Langevin model is applicable in two cases in which the other two are not valid: (1) very close in time and distance to the point of scalar release and (2) the non-Gaussian convective boundary layer. The two- and three-dimensional cases are considered in Part III.
Modelling of volatility in monetary transmission mechanism
Dobešová, Anna; Klepáč, Václav; Kolman, Pavel; Bednářová, Petra
2015-03-10
The aim of this paper is to compare different approaches to modeling of volatility in monetary transmission mechanism. For this purpose we built time-varying parameter VAR (TVP-VAR) model with stochastic volatility and VAR-DCC-GARCH model with conditional variance. The data from three European countries are included in the analysis: the Czech Republic, Germany and Slovakia. Results show that VAR-DCC-GARCH system captures higher volatility of observed variables but main trends and detected breaks are generally identical in both approaches.
Coupled Thermal-Hydrological-Mechanical-Chemical Model And Experiments...
Broader source: Energy.gov (indexed) [DOE]
Coupled Thermal-Hydrological-Mechanical-Chemical Model And Experiments For Optimization Of ... Coupled Thermal-Hydrological-Mechanical-Chemical Model and Experiments for Optimization ...
Mechanism and Kinetic Modeling of Hydrogenation in The Organic...
Office of Scientific and Technical Information (OSTI)
Mechanism and Kinetic Modeling of Hydrogenation in The Organic GetterPd CatalystActivated Carbon Systems Citation Details In-Document Search Title: Mechanism and Kinetic Modeling ...
Diffusion in silicon isotope heterostructures
Silvestri, Hughes Howland
2004-05-14
The simultaneous diffusion of Si and the dopants B, P, and As has been studied by the use of a multilayer structure of isotopically enriched Si. This structure, consisting of 5 pairs of 120 nm thick natural Si and {sup 28}Si enriched layers, enables the observation of {sup 30}Si self-diffusion from the natural layers into the {sup 28}Si enriched layers, as well as dopant diffusion from an implanted source in an amorphous Si cap layer, via Secondary Ion Mass Spectrometry (SIMS). The dopant diffusion created regions of the multilayer structure that were extrinsic at the diffusion temperatures. In these regions, the Fermi level shift due to the extrinsic condition altered the concentration and charge state of the native defects involved in the diffusion process, which affected the dopant and self-diffusion. The simultaneously recorded diffusion profiles enabled the modeling of the coupled dopant and self-diffusion. From the modeling of the simultaneous diffusion, the dopant diffusion mechanisms, the native defect charge states, and the self- and dopant diffusion coefficients can be determined. This information is necessary to enhance the physical modeling of dopant diffusion in Si. It is of particular interest to the modeling of future electronic Si devices, where the nanometer-scale features have created the need for precise physical models of atomic diffusion in Si. The modeling of the experimental profiles of simultaneous diffusion of B and Si under p-type extrinsic conditions revealed that both species are mediated by neutral and singly, positively charged Si self-interstitials. The diffusion of As and Si under extrinsic n-type conditions yielded a model consisting of the interstitialcy and vacancy mechanisms of diffusion via singly negatively charged self-interstitials and neutral vacancies. The simultaneous diffusion of P and Si has been modeled on the basis of neutral and singly negatively charged self-interstitials and neutral and singly positively charged P
Thermal, chemical, and mechanical cookoff modeling
Hobbs, M.L.; Baer, M.R.; Gross, R.J.
1994-08-01
A Thermally Reactive, Elastic-plastic eXplosive code, TREX, has been developed to analyze coupled thermal, chemical and mechanical effects associated with cookoff simulation of confined or unconfined energetic materials. In confined systems, pressure buildup precedes thermal runaway, and unconfined energetic material expands to relieve high stress. The model was developed based on nucleation, decomposition chemistry, and elastic/plastic mechanical behavior of a material with a distribution of internal defects represented as clusters of spherical inclusions. A local force balance, with mass continuity constraints, forms the basis of the model requiring input of temperature and reacted gas fraction. This constitutive material model has been incorporated into a quasistatic mechanics code SANTOS as a material module which predicts stress history associated with a given strain history. The thermal-chemical solver XCHEM has been coupled to SANTOS to provide temperature and reacted gas fraction. Predicted spatial history variables include temperature, chemical species, solid/gas pressure, solid/gas density, local yield stress, and gas volume fraction. One-Dimensional Time to explosion (ODTX) experiments for TATB and PBX 9404 (HMX and NC) are simulated using global multistep kinetic mechanisms and the reactive elastic-plastic constitutive model. Pressure explosions, rather than thermal runaway, result in modeling slow cookoff experiments of confined conventional energetic materials such as TATB. For PBX 9404, pressure explosions also occur at fast cookoff conditions because of low temperature reactions of nitrocellulose resulting in substantial pressurization. A demonstrative calculation is also presented for reactive heat flow in a hollow, propellant-filled, stainless steel cylinder, representing a rocket motor. This example simulation show
Plugging mechanisms in a lost circulation model
Givler, R.C.
1985-01-01
The problem of lost circulation during the drilling of geothermal wells is recognized to be a serious impediment to well completion. A viable solution, in terms of an ''engineered'' plugging material, will be enhanced via analytical cognizance of possible down-hole plugging mechanisms. This paper investigates several plugging strategies that result from rudimentary, mathematical models of the mud rheology (with and without dispersed particulate). 10 refs., 7 figs.
Lumb, Matthew P.; Steiner, Myles A.; Geisz, John F.; Walters, Robert J.
2014-11-21
The analytical drift-diffusion formalism is able to accurately simulate a wide range of solar cell architectures and was recently extended to include those with back surface reflectors. However, as solar cells approach the limits of material quality, photon recycling effects become increasingly important in predicting the behavior of these cells. In particular, the minority carrier diffusion length is significantly affected by the photon recycling, with consequences for the solar cell performance. In this paper, we outline an approach to account for photon recycling in the analytical Hovel model and compare analytical model predictions to GaAs-based experimental devices operating close to the fundamental efficiency limit.
User's guide to the MESOI diffusion model and to the utility programs UPDATE and LOGRVU
Athey, G.F.; Allwine, K.J.; Ramsdell, J.V.
1981-11-01
MESOI is an interactive, Lagrangian puff trajectory diffusion model. The model is documented separately (Ramsdell and Athey, 1981); this report is intended to provide MESOI users with the information needed to successfully conduct model simulations. The user is also provided with guidance in the use of the data file maintenance and review programs; UPDATE and LOGRVU. Complete examples are given for the operaton of all three programs and an appendix documents UPDATE and LOGRVU.
Developing a laser shockwave model for characterizing diffusion bonded interfaces
Lacy, Jeffrey M. Smith, James A. Rabin, Barry H.
2015-03-31
The US National Nuclear Security Agency has a Global Threat Reduction Initiative (GTRI) with the goal of reducing the worldwide use of high-enriched uranium (HEU). A salient component of that initiative is the conversion of research reactors from HEU to low enriched uranium (LEU) fuels. An innovative fuel is being developed to replace HEU in high-power research reactors. The new LEU fuel is a monolithic fuel made from a U-Mo alloy foil encapsulated in Al-6061 cladding. In order to support the fuel qualification process, the Laser Shockwave Technique (LST) is being developed to characterize the clad-clad and fuel-clad interface strengths in fresh and irradiated fuel plates. LST is a non-contact method that uses lasers for the generation and detection of large amplitude acoustic waves to characterize interfaces in nuclear fuel plates. However, because the deposition of laser energy into the containment layer on a specimen's surface is intractably complex, the shock wave energy is inferred from the surface velocity measured on the backside of the fuel plate and the depth of the impression left on the surface by the high pressure plasma pulse created by the shock laser. To help quantify the stresses generated at the interfaces, a finite element method (FEM) model is being utilized. This paper will report on initial efforts to develop and validate the model by comparing numerical and experimental results for back surface velocities and front surface depressions in a single aluminum plate representative of the fuel cladding.
Modeling diffusion of electrical appliances in the residential sector
McNeil, Michael A.; Letschert, Virginie E.
2009-11-22
This paper presents a methodology for modeling residential appliance uptake as a function of root macroeconomic drivers. The analysis concentrates on four major energy end uses in the residential sector: refrigerators, washing machines, televisions and air conditioners. The model employs linear regression analysis to parameterize appliance ownership in terms of household income, urbanization and electrification rates according to a standard binary choice (logistic) function. The underlying household appliance ownership data are gathered from a variety of sources including energy consumption and more general standard of living surveys. These data span a wide range of countries, including many developing countries for which appliance ownership is currently low, but likely to grow significantly over the next decades as a result of economic development. The result is a 'global' parameterization of appliance ownership rates as a function of widely available macroeconomic variables for the four appliances studied, which provides a reliable basis for interpolation where data are not available, and forecasting of ownership rates on a global scale. The main value of this method is to form the foundation of bottom-up energy demand forecasts, project energy-related greenhouse gas emissions, and allow for the construction of detailed emissions mitigation scenarios.
Mechanical Models of Fault-Related Folding
Johnson, A. M.
2003-01-09
The subject of the proposed research is fault-related folding and ground deformation. The results are relevant to oil-producing structures throughout the world, to understanding of damage that has been observed along and near earthquake ruptures, and to earthquake-producing structures in California and other tectonically-active areas. The objectives of the proposed research were to provide both a unified, mechanical infrastructure for studies of fault-related foldings and to present the results in computer programs that have graphical users interfaces (GUIs) so that structural geologists and geophysicists can model a wide variety of fault-related folds (FaRFs).
Weber, Adam
2010-03-05
A macroscopic-modeling methodology to account for the chemical and structural properties of fuel-cell diffusion media is developed. A previous model is updated to include for the first time the use of experimentally measured capillary pressure -- saturation relationships through the introduction of a Gaussian contact-angle distribution into the property equations. The updated model is used to simulate various limiting-case scenarios of water and gas transport in fuel-cell diffusion media. Analysis of these results demonstrate that interfacial conditions are more important than bulk transport in these layers, where the associated mass-transfer resistance is the result of higher capillary pressures at the boundaries and the steepness of the capillary pressure -- saturation relationship. The model is also used to examine the impact of a microporous layer, showing that it dominates the response of the overall diffusion medium. In addition, its primary mass-transfer-related effect is suggested to be limiting the water-injection sites into the more porous gas-diffusion layer.
STATISTICAL MECHANICS MODELING OF MESOSCALE DEFORMATION IN METALS...
Office of Scientific and Technical Information (OSTI)
STATISTICAL MECHANICS MODELING OF MESOSCALE DEFORMATION IN METALS Anter El-Azab 36 MATERIALS SCIENCE dislocation dynamics; mesoscale deformation of metals; crystal mechanics...
SU-E-T-196: Heat Diffusion Modeling for Digital Holographic Interferometry Dosimetry
Cavan, A; Meyer, J
2014-06-01
Purpose: We have previously demonstrated that with Digital Holographic Interferometry (DHI) 2D spatial calorimetric measurements of high dose rate radiation sources can be obtained. The impact of heat transfer must be considered when undertaking any form of calorimetric measurement, as the radiation induced temperature distributions are subject to degradation due to heat diffusion. Unaccounted for, this limits the accuracy of the approach especially for long delivery times. Methods: 3D modelling of the heat diffusion in water was undertaken, and two different approaches developed to account for this effect. The mathematical framework to describe heat diffusion in 3D was applied, with the differential equations solved numerically using an implicit method. The first approach involved the comparison of the DHI measurements to an independent dose model of the source. The model was forward modeled to account for the heat diffusion during irradiation, allowing a direct comparison to validate the measured results. The second approach involved the correction of the measured data directly, by comparing the temperature distribution of two instances and subtracting the effects of heat diffusion of the first distribution from the second instance. This required the use of the Abel transform to approximate the 3D dose distribution from the 2D DHI results, thus limiting the approach to radiation applications possessing cylindrical symmetry. Results: The first approach resulted in higher accuracy and was more straightforward, but has a major limitation in that the measured results are only able to be utilized in comparison with an independent dose model. The applicability of the second approach is affected by noise in the measurement data and introduces higher uncertainties, but results in higher usability of the final data. Conclusion: Both approaches were implemented, and if used in conjunction would provide the most utility for the interpretation and use of DHI measurements.
Burkes, Douglas; Casella, Amanda J.; Gardner, Levi D.; Casella, Andrew M.; Huber, Tanja K.; Breitkreutz, Harald
2015-02-11
The Office of Material Management and Minimization Fuel Thermo-physical Characterization Project at Pacific Northwest National Laboratory (PNNL) is tasked with using PNNL facilities and processes to receive irradiated low enriched uranium-molybdenum fuel plate samples and perform analyses in support of the Office of Material Management and Minimization Reactor Conversion Program. This work is in support of the Fuel Development Pillar that is managed by Idaho National Laboratory. A key portion of the scope associated with this project was to measure the thermal properties of fuel segments harvested from plates that were irradiated in the Advanced Test Reactor. Thermal diffusivity of samples prepared from the fuel segments was measured using laser flash analysis. Two models, one developed by PNNL and the other developed by the Technische Universität München (TUM), were evaluated to extract the thermal diffusivity of the uranium-molybdenum alloy from measurements made on the irradiated, layered composites. The experimental data of the “TC” irradiated fuel segment was evaluated using both models considering a three-layer and five-layer system. Both models are in acceptable agreement with one another and indicate that the zirconium diffusion barrier has a minimal impact on the overall thermal diffusivity of the monolithic U-Mo fuel.
Guterl, Jerome Smirnov, R. D.; Krasheninnikov, S. I.
2015-07-28
Desorption phase of thermal desorption spectroscopy (TDS) experiments performed on tungsten samples exposed to flux of hydrogen isotopes in fusion relevant conditions is analyzed using a reaction-diffusion model describing hydrogen retention in material bulk. Two regimes of hydrogen desorption are identified depending on whether hydrogen trapping rate is faster than hydrogen diffusion rate in material during TDS experiments. In both regimes, a majority of hydrogen released from material defects is immediately outgassed instead of diffusing deeply in material bulk when the evolution of hydrogen concentration in material is quasi-static, which is the case during TDS experiments performed with tungsten samples exposed to flux of hydrogen isotopes in fusion related conditions. In this context, analytical expressions of the hydrogen outgassing flux as a function of the material temperature are obtained with sufficient accuracy to describe main features of thermal desorption spectra (TDSP). These expressions are then used to highlight how characteristic temperatures of TDSP depend on hydrogen retention parameters, such as trap concentration or activation energy of detrapping processes. The use of Arrhenius plots to characterize retention processes is then revisited when hydrogen trapping takes place during TDS experiments. Retention processes are also characterized using the shape of desorption peaks in TDSP, and it is shown that diffusion of hydrogen in material during TDS experiment can induce long desorption tails visible aside desorption peaks at high temperature in TDSP. These desorption tails can be used to estimate activation energy of diffusion of hydrogen in material.
United polarizable multipole water model for molecular mechanics simulation
Qi, Rui; Wang, Qiantao; Ren, Pengyu; Wang, Lee-Ping; Pande, Vijay S.
2015-07-07
We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.
Mechanical Modeling of a WIPP Drum Under Pressure | Department...
Office of Environmental Management (EM)
This document corresponds to Appendix D: Modeling Integrated Summary Report of the Technical Assessment Team Report. Mechanical Modeling of a WIPP Drum Under Pressure (2.59 MB) ...
Diffusion-Reaction Modeling of Cu Migration in CdTe Solar Devices
Guo, Da; Brinkman, Daniel; Fang, Tian; Akis, Richard; Sankin, Igor; Vasileska, Dragica; Ringhofer, Christian
2015-09-04
In this work, we report on development of one-dimensional (1D) finite-difference and two-dimensional (2D) finite-element diffusion-reaction simulators to investigate mechanisms behind Cu-related metastabilities observed in CdTe solar cells [1]. The evolution of CdTe solar cells performance has been studied as a function of stress time in response to the evolution of associated acceptor and donor states. To achieve such capability, the simu-lators solve reaction-diffusion equations for the defect states in time-space domain self-consistently with the free carrier transport. Re-sults of 1-D and 2-D simulations have been compared to verify the accuracy of solutions.
Coupled Thermal-Hydrological-Mechanical-Chemical Model and Experiments for
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Optimization of Enhanced Geothermal System Development and Production | Department of Energy Coupled Thermal-Hydrological-Mechanical-Chemical Model and Experiments for Optimization of Enhanced Geothermal System Development and Production Coupled Thermal-Hydrological-Mechanical-Chemical Model and Experiments for Optimization of Enhanced Geothermal System Development and Production Project objective: Develop a novel Thermal-Hydrological-Mechanical-Chemical (THMC) modeling tool.
Herman, J.T.
1995-12-01
A modification was made to the USGS SUTRA code which allowed the simulation of macro scale diffusion effects from specific layers. The code was applied to a conceptual site developed from a field site at Dover AFB, DL Simulations were done to compare the modified code to the unmodified code which clearly showed the modified code as a closer representation of reality. Simulations were also done to study the effects of pulsed and continuous pumping within the time frame of a field experiment at Dover. These simulations indicated that the diffusion time scale was too long to be studied within the 180 days of the field study. Further investigation over a longer period of time provided the opportunity to study rebound effects due to macroscale diffusion. These simulations confirm the effectiveness of the macroscale model in representing actual physical processes.
Fernandez, Raul; Cuevas, Jaime; Maeder, Urs K.
2010-08-15
The interaction between concrete/cement and swelling clay (bentonite) has been modeled in the context of engineered barrier systems for deep geological disposal of high-level radioactive waste. The geochemical transformations observed in laboratory diffusion experiments at 60 and 90 {sup o}C between bentonite and different high-pH solutions (K-Na-OH and Ca(OH){sub 2}-saturated) were reconciled with the reactive transport code CrunchFlow. For K-Na-OH solutions (pH = 13.5 at 25 {sup o}C) partial dissolution of montmorillonite and precipitation of Mg-silicates (talc-like), hydrotalcite and brucite at the interface are predicted at 60 {sup o}C, while at 90 {sup o}C the alteration is wider. Alkaline cations diffused beyond the mineralogical alteration zone by means of exchange with Mg{sup 2+} in the interlayer region of montmorillonite. Very slow reactivity and minor alteration of the clay are predicted in the Ca(OH){sub 2}-bentonite system. The model is a reasonable description of the experiments but also demonstrates the difficulties in modeling processes operating at a small scale under a diffusive regime.
Hybrid approaches for multiple-species stochastic reaction–diffusion models
Spill, Fabian; Guerrero, Pilar; Alarcon, Tomas; Maini, Philip K.; Byrne, Helen
2015-10-15
Reaction–diffusion models are used to describe systems in fields as diverse as physics, chemistry, ecology and biology. The fundamental quantities in such models are individual entities such as atoms and molecules, bacteria, cells or animals, which move and/or react in a stochastic manner. If the number of entities is large, accounting for each individual is inefficient, and often partial differential equation (PDE) models are used in which the stochastic behaviour of individuals is replaced by a description of the averaged, or mean behaviour of the system. In some situations the number of individuals is large in certain regions and small in others. In such cases, a stochastic model may be inefficient in one region, and a PDE model inaccurate in another. To overcome this problem, we develop a scheme which couples a stochastic reaction–diffusion system in one part of the domain with its mean field analogue, i.e. a discretised PDE model, in the other part of the domain. The interface in between the two domains occupies exactly one lattice site and is chosen such that the mean field description is still accurate there. In this way errors due to the flux between the domains are small. Our scheme can account for multiple dynamic interfaces separating multiple stochastic and deterministic domains, and the coupling between the domains conserves the total number of particles. The method preserves stochastic features such as extinction not observable in the mean field description, and is significantly faster to simulate on a computer than the pure stochastic model. - Highlights: • A novel hybrid stochastic/deterministic reaction–diffusion simulation method is given. • Can massively speed up stochastic simulations while preserving stochastic effects. • Can handle multiple reacting species. • Can handle moving boundaries.
Nucleus-nucleus cold fusion reactions analyzed with the l-dependent 'fusion by diffusion' model
Cap, T.; Siwek-Wilczynska, K.; Wilczynski, J.
2011-05-15
We present a modified version of the Fusion by Diffusion (FBD) model aimed at describing the synthesis of superheavy nuclei in cold fusion reactions, in which a low excited compound nucleus emits only one neutron. The modified FBD model accounts for the angular momentum dependence of three basic factors determining the evaporation residue cross section: the capture cross section {sigma}{sub cap}(l), the fusion probability P{sub fus}(l), and the survival probability P{sub surv}(l). The fusion hindrance factor, the inverse of P{sub fus}(l), is treated in terms of thermal fluctuations in the shape degrees of freedom and is expressed as a solution of the Smoluchowski diffusion equation. The l dependence of P{sub fus}(l) results from the l-dependent potential energy surface of the colliding system. A new parametrization of the distance of starting point of the diffusion process is introduced. An analysis of a complete set of 27 excitation functions for production of superheavy nuclei in cold fusion reactions, studied in experiments at GSI Darmstadt, RIKEN Tokyo, and LBNL Berkeley, is presented. The FBD model satisfactorily reproduces shapes and absolute cross sections of all the cold fusion excitation functions. It is shown that the peak position of the excitation function for a given 1n reaction is determined by the Q value of the reaction and the height of the fission barrier of the final nucleus. This fact could possibly be used in future experiments (with well-defined beam energy) for experimental determination of the fission barrier heights.
Modeling-Thermo-electrochemistry, Capacity Degradation and Mechanics...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
More Documents & Publications Microscale Electrode Design Using Coupled Kinetic, Thermal and Mechanical Modeling In-Situ Electron Microscopy of Electrical Energy Storage Materials ...
Coarse-grained Energy Modeling of Rollback/Recovery Mechanisms...
Office of Scientific and Technical Information (OSTI)
Title: Coarse-grained Energy Modeling of RollbackRecovery Mechanisms. Abstract not provided. Authors: Ferreira, Kurt Brian ; Ibtesham, Dewan ; DeBonis, David ; Arnold, Dorian ...
Samavatian, Majid; Halvaee, Ayoub; Amadeh, Ahmad Ali; Khodabandeh, Alireza
2014-12-15
Joining mechanism of Ti/Al dissimilar alloys was studied during liquid state diffusion bonding process using Cu/Sn/Cu interlayer at 510 °C under vacuum of 7.5 × 10{sup −5} Torr for various bonding times. The microstructure and compositional changes in the joint zone were analyzed by scanning electron microscopy equipped with energy dispersive spectroscopy and X-ray diffraction. Microhardness and shear strength tests were also applied to study the mechanical properties of the joints. It was found that with an increase in bonding time, the elements of interlayer diffused into the parent metals and formed various intermetallic compounds at the interface. Diffusion process led to the isothermal solidification and the bonding evolution in the joint zone. The results from mechanical tests showed that microhardness and shear strength values have a straight relation with bonding time so that the maximum shear strength of joint was obtained for a bond made with 60 min bonding time. - Highlights: • Liquid state diffusion bonding of Al2024 to Ti–6Al–4V was performed successfully. • Diffusion of the elements caused the formation of various intermetallics at the interface. • Microhardness and shear strength values have a straight relation with bonding time. • The maximum shear strength reached to 36 MPa in 60 min bonding time.
Kordilla, Jannes; Pan, Wenxiao; Tartakovsky, Alexandre M.
2014-12-14
We propose a novel Smoothed Particle Hydrodynamics (SPH) discretization of the fully-coupled Landau-Lifshitz-Navier-Stokes (LLNS) and advection-diffusion equations. The accuracy of the SPH solution of the LLNS equations is demonstrated by comparing the scaling of velocity variance and self-diffusion coefficient with kinetic temperature and particle mass obtained from the SPH simulations and analytical solutions. The spatial covariance of pressure and velocity fluctuations are found to be in a good agreement with theoretical models. To validate the accuracy of the SPH method for the coupled LLNS and advection-diffusion equations, we simulate the interface between two miscible fluids. We study the formation of the so-called giant fluctuations of the front between light and heavy fluids with and without gravity, where the light fluid lays on the top of the heavy fluid. We find that the power spectra of the simulated concentration field is in good agreement with the experiments and analytical solutions. In the absence of gravity the the power spectra decays as the power -4 of the wave number except for small wave numbers which diverge from this power law behavior due to the effect of finite domain size. Gravity suppresses the fluctuations resulting in the much weaker dependence of the power spectra on the wave number. Finally the model is used to study the effect of thermal fluctuation on the Rayleigh-Taylor instability, an unstable dynamics of the front between a heavy fluid overlying a light fluid. The front dynamics is shown to agree well with the analytical solutions.
Barai, Pallab; Smith, Kandler; Chen, Chien -Fan; Kim, Gi -Heon; Mukherjee, Partha P.
2015-06-17
In this paper, a one-dimensional computational framework is developed that can solve for the evolution of voltage and current in a lithium-ion battery electrode under different operating conditions. A reduced order model is specifically constructed to predict the growth of mechanical degradation within the active particles of the carbon anode as a function of particle size and C-rate. Using an effective diffusivity relation, the impact of microcracks on the diffusivity of the active particles has been captured. Reduction in capacity due to formation of microcracks within the negative electrode under different operating conditions (constant current discharge and constant current constant voltage charge) has been investigated. At the beginning of constant current discharge, mechanical damage to electrode particles predominantly occurs near the separator. As the reaction front shifts, mechanical damage spreads across the thickness of the negative electrode and becomes relatively uniform under multiple discharge/charge cycles. Mechanical degradation under different drive cycle conditions has been explored. It is observed that electrodes with larger particle sizes are prone to capacity fade due to microcrack formation. Finally, under drive cycle conditions, small particles close to the separator and large particles close to the current collector can help in reducing the capacity fade due to mechanical degradation.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Barai, Pallab; Smith, Kandler; Chen, Chien -Fan; Kim, Gi -Heon; Mukherjee, Partha P.
2015-06-17
In this paper, a one-dimensional computational framework is developed that can solve for the evolution of voltage and current in a lithium-ion battery electrode under different operating conditions. A reduced order model is specifically constructed to predict the growth of mechanical degradation within the active particles of the carbon anode as a function of particle size and C-rate. Using an effective diffusivity relation, the impact of microcracks on the diffusivity of the active particles has been captured. Reduction in capacity due to formation of microcracks within the negative electrode under different operating conditions (constant current discharge and constant current constantmore » voltage charge) has been investigated. At the beginning of constant current discharge, mechanical damage to electrode particles predominantly occurs near the separator. As the reaction front shifts, mechanical damage spreads across the thickness of the negative electrode and becomes relatively uniform under multiple discharge/charge cycles. Mechanical degradation under different drive cycle conditions has been explored. It is observed that electrodes with larger particle sizes are prone to capacity fade due to microcrack formation. Finally, under drive cycle conditions, small particles close to the separator and large particles close to the current collector can help in reducing the capacity fade due to mechanical degradation.« less
Modeling precursor diffusion and reaction of atomic layer deposition in porous structures
Keuter, Thomas, E-mail: t.keuter@fz-juelich.de; Menzler, Norbert Heribert; Mauer, Georg; Vondahlen, Frank; Vaen, Robert; Buchkremer, Hans Peter [Forschungszentrum Jlich, Institute of Energy and Climate Research (IEK-1), 52425 Jlich (Germany)
2015-01-01
Atomic layer deposition (ALD) is a technique for depositing thin films of materials with a precise thickness control and uniformity using the self-limitation of the underlying reactions. Usually, it is difficult to predict the result of the ALD process for given external parameters, e.g., the precursor exposure time or the size of the precursor molecules. Therefore, a deeper insight into ALD by modeling the process is needed to improve process control and to achieve more economical coatings. In this paper, a detailed, microscopic approach based on the model developed by Yanguas-Gil and Elam is presented and additionally compared with the experiment. Precursor diffusion and second-order reaction kinetics are combined to identify the influence of the porous substrate's microstructural parameters and the influence of precursor properties on the coating. The thickness of the deposited film is calculated for different depths inside the porous structure in relation to the precursor exposure time, the precursor vapor pressure, and other parameters. Good agreement with experimental results was obtained for ALD zirconiumdioxide (ZrO{sub 2}) films using the precursors tetrakis(ethylmethylamido)zirconium and O{sub 2}. The derivation can be adjusted to describe other features of ALD processes, e.g., precursor and reactive site losses, different growth modes, pore size reduction, and surface diffusion.
Halim, Suhaila Abd; Razak, Rohayu Abd; Ibrahim, Arsmah; Manurung, Yupiter HP
2014-06-19
In image processing, it is important to remove noise without affecting the image structure as well as preserving all the edges. Perona Malik Anisotropic Diffusion (PMAD) is a PDE-based model which is suitable for image denoising and edge detection problems. In this paper, the Peaceman Rachford scheme is applied on PMAD to remove unwanted noise as the scheme is efficient and unconditionally stable. The capability of the scheme to remove noise is evaluated on several digital radiography weld defect images computed using MATLAB R2009a. Experimental results obtained show that the Peaceman Rachford scheme improves the image quality substantially well based on the Peak Signal to Noise Ratio (PSNR). The Peaceman Rachford scheme used in solving the PMAD model successfully removes unwanted noise in digital radiographic image.
Modeling thermal/chemical/mechanical response of energetic materials
Baer, M.R.; Hobbs, M.L.; Gross, R.J.
1995-07-01
An overview of modeling at Sandia National Laboratories is presented which describes coupled thermal, chemical and mechanical response of energetic materials. This modeling addresses cookoff scenarios for safety assessment studies in systems containing energetic materials. Foundation work is discussed which establishes a method for incorporating chemistry and mechanics into multidimensional analysis. Finite element analysis offers the capabilities to simultaneously resolve reactive heat transfer and structural mechanics in complex geometries. Nonlinear conduction heat transfer, with multiple step finite-rate chemistry, is resolved using a thermal finite element code. Rate equations are solved element-by-element using a modified matrix-free stiff solver This finite element software was developed for the simulation of systems requiring large numbers of finite elements. An iterative implicit scheme, based on the conjugate gradient method, is used and a hemi-cube algorithm is employed for the determination of view factors in surface-to-surface radiation transfer The critical link between the reactive heat transfer and mechanics is the introduction of an appropriate constitutive material model providing a stress-strain relationship for quasi-static mechanics analysis. This model is formally derived from bubble nucleation theory, and parameter variations of critical model parameters indicate that a small degree of decomposition leads to significant mechanical response. Coupled thermal/chemical/mechanical analysis is presented which simulates experiments designed to probe cookoff thermal-mechanical response of energetic materials.
Phase transitions in a reaction-diffusion model on a line with boundaries
Khorrami, Mohammad Aghamohammadi, Amir
2014-03-15
A one-dimensional model on a line of length L is investigated, which involves particle diffusion as well as single particle annihilation. There are also creation and annihilation at the boundaries. The static and dynamical behaviors of the system are studied. It is seen that the system could exhibit a dynamical phase transition. For small drift velocities, the relaxation time does not depend on the absorption rates at the boundaries. This is the fast phase. For large velocities, the smaller of the absorption rates at boundaries enter the relaxation rate and makes it longer. This is the slow phase. Finally, the effect of a random particle creation in the bulk is also investigated.
Kinetics of photoinduced ordering in azo-dye films: Two-state and diffusion models
Kiselev, Alexei D.; Chigrinov, Vladimir G.; Kwok, Hoi-Sing
2009-07-15
We theoretically study the kinetics of photoinduced ordering in azo-dye photoaligning layers and present the results of modeling performed using two different phenomenological approaches. A phenomenological two-state model is deduced from the master equation for the one-particle distribution functions of an ensemble of two-level molecular systems by specifying the angular redistribution probabilities and by expressing the order parameter correlation functions in terms of the order parameter tensor. Using an alternative approach that describes light-induced reorientation of azo-dye molecules in terms of a rotational Brownian motion, we formulate the two-dimensional diffusion model as the free energy Fokker-Planck equation simplified for the limiting regime of purely in-plane reorientation. The models are employed to interpret the irradiation time dependence of the absorption order parameters defined in terms of the principal extinction (absorption) coefficients. Using the exact solution to the light transmission problem for a biaxially anisotropic absorbing layer, these coefficients are extracted from the absorbance-vs-incidence angle curves measured at different irradiation doses for the probe light linearly polarized parallel and perpendicular to the plane of incidence. It is found that, in the azo-dye films, the transient photoinduced structures are biaxially anisotropic whereas the photosteady and the initial states are uniaxial.
Coupled Thermal-Hydrological-Mechanical-Chemical Model And Experiments For
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Optimization Of Enhanced Geothermal System Development And Production: Evaluation of Stimulation at the Newberry Volcano EGS Demonstration Site | Department of Energy Coupled Thermal-Hydrological-Mechanical-Chemical Model And Experiments For Optimization Of Enhanced Geothermal System Development And Production: Evaluation of Stimulation at the Newberry Volcano EGS Demonstration Site Coupled Thermal-Hydrological-Mechanical-Chemical Model And Experiments For Optimization Of Enhanced Geothermal
Implementation of two-equation soot flamelet models for laminar diffusion flames
Carbonell, D.; Oliva, A.; Perez-Segarra, C.D.
2009-03-15
The two-equation soot model proposed by Leung et al. [K.M. Leung, R.P. Lindstedt, W.P. Jones, Combust. Flame 87 (1991) 289-305] has been derived in the mixture fraction space. The model has been implemented using both Interactive and Non-Interactive flamelet strategies. An Extended Enthalpy Defect Flamelet Model (E-EDFM) which uses a flamelet library obtained neglecting the soot formation is proposed as a Non-Interactive method. The Lagrangian Flamelet Model (LFM) is used to represent the Interactive models. This model uses direct values of soot mass fraction from flamelet calculations. An Extended version (E-LFM) of this model is also suggested in which soot mass fraction reaction rates are used from flamelet calculations. Results presented in this work show that the E-EDFM predict acceptable results. However, it overpredicts the soot volume fraction due to the inability of this model to couple the soot and gas-phase mechanisms. It has been demonstrated that the LFM is not able to predict accurately the soot volume fraction. On the other hand, the extended version proposed here has been shown to be very accurate. The different flamelet mathematical formulations have been tested and compared using well verified reference calculations obtained solving the set of the Full Transport Equations (FTE) in the physical space. (author)
Extending the radial diffusion model of Falthammar to non-dipole background field
Cunningham, Gregory Scott
2015-05-26
A model for radial diffusion caused by electromagnetic disturbances was published by Falthammar (1965) using a two-parameter model of the disturbance perturbing a background dipole magnetic field. Schulz and Lanzerotti (1974) extended this model by recognizing the two parameter perturbation as the leading (non--dipole) terms of the Mead Williams magnetic field model. They emphasized that the magnetic perturbation in such a model induces an electric ield that can be calculated from the motion of field lines on which the particles are ‘frozen’. Roederer and Zhang (2014) describe how the field lines on which the particles are frozen can be calculated by tracing the unperturbed field lines from the minimum-B location to the ionospheric footpoint, and then tracing the perturbed field (which shares the same ionospheric footpoint due to the frozen -in condition) from the ionospheric footpoint back to a perturbed minimum B location. The instantaneous change n Roederer L*, dL*/dt, can then be computed as the product (dL*/dphi)*(dphi/dt). dL*/Dphi is linearly dependent on the perturbation parameters (to first order) and is obtained by computing the drift across L*-labeled perturbed field lines, while dphi/dt is related to the bounce-averaged gradient-curvature drift velocity. The advantage of assuming a dipole background magnetic field, as in these previous studies, is that the instantaneous dL*/dt can be computed analytically (with some approximations), as can the DLL that results from integrating dL*/dt over time and computing the expected value of (dL*)^2. The approach can also be applied to complex background magnetic field models like T89 or TS04, on top of which the small perturbations are added, but an analytical solution is not possible and so a numerical solution must be implemented. In this talk, I discuss our progress in implementing a numerical solution to the calculation of DL*L* using arbitrary background field models with simple electromagnetic
Giovanni Pastore; Michael R. Tonks; Derek R. Gaston; Richard L. Williamson; David Andrs; Richard Martineau
2014-03-01
Based on density functional theory (DFT) and empirical potential calculations, the diffusivity of fission gas atoms (Xe) in UO2 nuclear fuel has been calculated for a range of non-stoichiometry (i.e. UO2x), under both out-of-pile (no irradiation) and in-pile (irradiation) conditions. This was achieved by first deriving expressions for the activation energy that account for the type of trap site that the fission gas atoms occupy, which includes the corresponding type of mobile cluster, the charge state of these defects and the chemistry acting as boundary condition. In the next step DFT calculations were used to estimate migration barriers and internal energy contributions to the thermodynamic properties and calculations based on empirical potentials were used to estimate defect formation and migration entropies (i.e. pre-exponentials). The diffusivities calculated for out-of-pile conditions as function of the UO2x nonstoichiometrywere used to validate the accuracy of the diffusion models and the DFT calculations against available experimental data. The Xe diffusivity is predicted to depend strongly on the UO2x non-stoichiometry due to a combination of changes in the preferred Xe trap site and in the concentration of uranium vacancies enabling Xe diffusion, which is consistent with experiments. After establishing the validity of the modeling approach, it was used for studying Xe diffusion under in-pile conditions, for which experimental data is very scarce. The radiation-enhanced Xe diffusivity is compared to existing empirical models. Finally, the predicted fission gas diffusion rates were implemented in the BISON fuel performance code and fission gas release from a Ris fuel rod irradiation experiment was simulated. 2014 Elsevier B.V. All rights
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Goossens, D. J.
2015-01-01
Diffuse scattering from a crystal contains valuable information about the two-body correlations (related to the nanoscale order) in the material. Despite years of development, the detailed analysis of single crystal diffuse scattering (SCDS) has yet to become part of the everyday toolbox of the structural scientist. Recent decades have seen the pair distribution function approach to diffuse scattering (in fact, total scattering) from powders become a relatively routine tool. However, analysing the detailed, complex, and often highly anisotropic three-dimensional distribution of SCDS remains valuable yet rare because there is no routine method for undertaking the analysis. At present, analysis requiresmore » significant investment of time to develop specialist expertise, which means that the analysis of diffuse scattering, which has much to offer, is not incorporated thorough studies of many compounds even though it has the potential to be a very useful adjunct to existing techniques. This article endeavours to outline in some detail how the diffuse scattering from a molecular crystal can be modelled relatively quickly and largely using existing software tools. It is hoped this will provide a template for other studies. To enable this, the entire simulation is included as deposited material.« less
MO-G-BRF-07: Anomalously Fast Diffusion of Carbon Nanotubes Carriers in 3D Tissue Model
Wang, Y; Bahng, J; Kotov, N
2014-06-15
Purpose: We aim to investigate and understand diffusion process of carbon nanotubes (CNTs) and other nanoscale particles in tissue and organs. Methods: In this research, we utilized a 3D model tissue of hepatocellular carcinoma (HCC)cultured in inverted colloidal crystal (ICC) scaffolds to compare the diffusivity of CNTs with small molecules such as Rhodamine and FITC in vitro, and further investigated the transportation of CNTs with and without targeting ligand, TGFβ1. The real-time permeation profiles of CNTs in HCC tissue model with high temporal and spatial resolution was demonstrated by using standard confocal microscopy. Quantitative analysis of the diffusion process in 3D was carried out using luminescence intensity in a series of Z-stack images obtained for different time points of the diffusion process after initial addition of CNTs or small molecules to the cell culture and the image data was analyzed by software ImageJ and Mathematica. Results: CNTs display diffusion rate in model tissues substantially faster than small molecules of the similar charge such as FITC, and the diffusion rate of CNTs are significantly enhanced with targeting ligand, TGFβ1. Conclusion: In terms of the advantages of in-vitro model, we were able to have access to measuring the rate of CNT penetration at designed conditions with variable parameters. And the findings by using this model, changed our understanding about advantages of CNTs as nanoscale drug carriers and provides design principles for making new drug carriers for both treatment and diagnostics. Additionally the fast diffusion opens the discussion of the best possible drug carriers to reach deep parts of cancerous tissues, which is often a prerequisite for successful cancer treatment. This work was supported by the Center for Photonic and Multiscale Nanomaterials funded by National Science Foundation Materials Research Science and Engineering Center program DMR 1120923. The work was also partially supported by NSF
Greathouse, Jeffery A.; Hart, David; Bowers, Geoffrey M.; Kirkpatrick, R. James; Cygan, Randall Timothy
2015-07-20
In geologic settings relevant to a number of extraction and potential sequestration processes, nanopores bounded by clay mineral surfaces play a critical role in the transport of aqueous species. Solution structure and dynamics at claywater interfaces are quite different from their bulk values, and the spatial extent of this disruption remains a topic of current interest. We have used molecular dynamics simulations to investigate the structure and diffusion of aqueous solutions in clay nanopores approximately 6 nm thick, comparing the effect of clay composition with model Na-hectorite and Na-montmorillonite surfaces. In addition to structural properties at the interface, water and ion diffusion coefficients were calculated within each aqueous layer at the interface, as well as in the central bulk-like region of the nanopore. The results show similar solution structure and diffusion properties at each surface, with subtle differences in sodium adsorption complexes and water structure in the first adsorbed layer due to different arrangements of layer hydroxyl groups in the two clay models. Interestingly, the extent of surface disruption on bulk-like solution structure and diffusion extends to only a few water layers. Additionally, a comparison of sodium ion residence times confirms similar behavior of inner-sphere and outer-sphere surface complexes at each clay surface, but ~1% of sodium ions adsorb in ditrigonal cavities on the hectorite surface. Thus, the presence of these anhydrous ions is consistent with highly immobile anhydrous ions seen in previous nuclear magnetic resonance spectroscopic measurements of hectorite pastes.
Greathouse, Jeffery A.; Hart, David; Bowers, Geoffrey M.; Kirkpatrick, R. James; Cygan, Randall Timothy
2015-07-20
In geologic settings relevant to a number of extraction and potential sequestration processes, nanopores bounded by clay mineral surfaces play a critical role in the transport of aqueous species. Solution structure and dynamics at clay–water interfaces are quite different from their bulk values, and the spatial extent of this disruption remains a topic of current interest. We have used molecular dynamics simulations to investigate the structure and diffusion of aqueous solutions in clay nanopores approximately 6 nm thick, comparing the effect of clay composition with model Na-hectorite and Na-montmorillonite surfaces. In addition to structural properties at the interface, water and ion diffusion coefficients were calculated within each aqueous layer at the interface, as well as in the central bulk-like region of the nanopore. The results show similar solution structure and diffusion properties at each surface, with subtle differences in sodium adsorption complexes and water structure in the first adsorbed layer due to different arrangements of layer hydroxyl groups in the two clay models. Interestingly, the extent of surface disruption on bulk-like solution structure and diffusion extends to only a few water layers. Additionally, a comparison of sodium ion residence times confirms similar behavior of inner-sphere and outer-sphere surface complexes at each clay surface, but ~1% of sodium ions adsorb in ditrigonal cavities on the hectorite surface. Thus, the presence of these anhydrous ions is consistent with highly immobile anhydrous ions seen in previous nuclear magnetic resonance spectroscopic measurements of hectorite pastes.
Modeling the Mechanical Performance of Die Casting Dies
R. Allen Miller
2004-02-27
The following report covers work performed at Ohio State on modeling the mechanical performance of dies. The focus of the project was development and particularly verification of finite element techniques used to model and predict displacements and stresses in die casting dies. The work entails a major case study performed with and industrial partner on a production die and laboratory experiments performed at Ohio State.
Mechanical properties and modeling of seal-forming lithologies
Kronenberg, A.K.; Russell, J.E.; Carter, N.L.; Mazariegos, R.; Ibanez, W.
1993-01-01
Specific goals and accomplishments of this research include: (1) The evaluation of models of salt diaper ascent that involve either power law, dislocation creep as determined experimentally by Horseman et al. (1993) or linear, fluid-assisted creep as reported by Spiers et al. (1988, 1990, 1992). We have compared models assuming these two, experimentally evaluated flow laws and examined the predictions they make regarding diaper incubation periods, ascent velocities, deviatoric stresses and strain rates. (2) The evaluation of the effects of differential loading on the initiation an of salt structures. (3) Examination of the role of basement faults on the initiation and morphologic evolution of salt structures. (4) Evaluation of the mechanical properties of shale as a function of pressure and determination of the nature of its brittle-ductile transition. (5) Evaluation of the mechanical anisotropies of shales with varying concentrations, distributions and preferred orientations of clay. (6) The determination of temperature and ratedependencies of strength for a shale constitutive model that can be used in numerical models that depend on viscous formulations. (7) Determination of the mechanisms of deformation for argillaceous rocks over awide range of conditions. (8) Evaluation of the effects of H[sub 2]O within clay interlayers, as adsorbed surface layers.
Huang, Hai; Spencer, Benjamin W.; Cai, Guowei
2015-09-01
Concrete is widely used in the construction of nuclear facilities because of its structural strength and its ability to shield radiation. The use of concrete in nuclear power plants for containment and shielding of radiation and radioactive materials has made its performance crucial for the safe operation of the facility. As such, when life extension is considered for nuclear power plants, it is critical to have accurate and reliable predictive tools to address concerns related to various aging processes of concrete structures and the capacity of structures subjected to age-related degradation. The goal of this report is to document the progress of the development and implementation of a fully coupled thermo-hydro-mechanical-chemical model in GRIZZLY code with the ultimate goal to reliably simulate and predict long-term performance and response of aged NPP concrete structures subjected to a number of aging mechanisms including external chemical attacks and volume-changing chemical reactions within concrete structures induced by alkali-silica reactions and long-term exposure to irradiation. Based on a number of survey reports of concrete aging mechanisms relevant to nuclear power plants and recommendations from researchers in concrete community, we’ve implemented three modules during FY15 in GRIZZLY code, (1) multi-species reactive diffusion model within cement materials; (2) coupled moisture and heat transfer model in concrete; and (3) anisotropic, stress-dependent, alkali-silica reaction induced swelling model. The multi-species reactive diffusion model was implemented with the objective to model aging of concrete structures subjected to aggressive external chemical attacks (e.g., chloride attack, sulfate attack, etc.). It considers multiple processes relevant to external chemical attacks such as diffusion of ions in aqueous phase within pore spaces, equilibrium chemical speciation reactions and kinetic mineral dissolution/precipitation. The moisture
Ziebarth, Benedikt Gumbsch, Peter; Mrovec, Matous; Elssser, Christian
2014-09-07
Sodium decorated stacking faults (SFs) were recently identified as the primary cause of potential-induced degradation in silicon (Si) solar-cells due to local electrical short-circuiting of the p-n junctions. In the present study, we investigate these defects by first principles calculations based on density functional theory in order to elucidate their structural, thermodynamic, and electronic properties. Our calculations show that the presence of sodium (Na) atoms leads to a substantial elongation of the Si-Si bonds across the SF, and the coverage and continuity of the Na layer strongly affect the diffusion behavior of Na within the SF. An analysis of the electronic structure reveals that the presence of Na in the SF gives rise to partially occupied defect levels within the Si band gap that participate in electrical conduction along the SF.
Mechanical Modeling of a WIPP Drum Under Pressure
Smith, Jeffrey A.
2014-11-25
Mechanical modeling was undertaken to support the Waste Isolation Pilot Plant (WIPP) technical assessment team (TAT) investigating the February 14th 2014 event where there was a radiological release at the WIPP. The initial goal of the modeling was to examine if a mechanical model could inform the team about the event. The intention was to have a model that could test scenarios with respect to the rate of pressurization. It was expected that the deformation and failure (inability of the drum to contain any pressure) would vary according to the pressurization rate. As the work progressed there was also interest in using the mechanical analysis of the drum to investigate what would happen if a drum pressurized when it was located under a standard waste package. Specifically, would the deformation be detectable from camera views within the room. A finite element model of a WIPP 55-gallon drum was developed that used all hex elements. Analyses were conducted using the explicit transient dynamics module of Sierra/SM to explore potential pressurization scenarios of the drum. Theses analysis show similar deformation patterns to documented pressurization tests of drums in the literature. The calculated failure pressures from previous tests documented in the literature vary from as little as 16 psi to 320 psi. In addition, previous testing documented in the literature shows drums bulging but not failing at pressures ranging from 69 to 138 psi. The analyses performed for this study found the drums failing at pressures ranging from 35 psi to 75 psi. When the drums are pressurized quickly (in 0.01 seconds) there is significant deformation to the lid. At lower pressurization rates the deformation of the lid is considerably less, yet the lids will still open from the pressure. The analyses demonstrate the influence of pressurization rate on deformation and opening pressure of the drums. Analyses conducted with a substantial mass on top of the closed drum demonstrate that the
Coupling Mechanical with Electrochemical-Thermal Models for Batteries under Abuse
Wierzbicki, Tomasz; Sahraei, Elham; Dajka, Stephen; Li, Genong; Santhanagopalan, Shriram; Zhang, Chao; Kim, Gi-Heon; Sprague, Michael A.
2015-06-09
This presentation provides an update on coupled mechanical-electrochemical-thermal models for batteries under abuse.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Greathouse, Jeffery A.; Hart, David; Bowers, Geoffrey M.; Kirkpatrick, R. James; Cygan, Randall Timothy
2015-07-20
In geologic settings relevant to a number of extraction and potential sequestration processes, nanopores bounded by clay mineral surfaces play a critical role in the transport of aqueous species. Solution structure and dynamics at clay–water interfaces are quite different from their bulk values, and the spatial extent of this disruption remains a topic of current interest. We have used molecular dynamics simulations to investigate the structure and diffusion of aqueous solutions in clay nanopores approximately 6 nm thick, comparing the effect of clay composition with model Na-hectorite and Na-montmorillonite surfaces. In addition to structural properties at the interface, water andmore » ion diffusion coefficients were calculated within each aqueous layer at the interface, as well as in the central bulk-like region of the nanopore. The results show similar solution structure and diffusion properties at each surface, with subtle differences in sodium adsorption complexes and water structure in the first adsorbed layer due to different arrangements of layer hydroxyl groups in the two clay models. Interestingly, the extent of surface disruption on bulk-like solution structure and diffusion extends to only a few water layers. Additionally, a comparison of sodium ion residence times confirms similar behavior of inner-sphere and outer-sphere surface complexes at each clay surface, but ~1% of sodium ions adsorb in ditrigonal cavities on the hectorite surface. Thus, the presence of these anhydrous ions is consistent with highly immobile anhydrous ions seen in previous nuclear magnetic resonance spectroscopic measurements of hectorite pastes.« less
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
D'Elia, Marta; Perego, Mauro; Bochev, Pavel B.; Littlewood, David John
2015-12-21
We develop and analyze an optimization-based method for the coupling of nonlocal and local diffusion problems with mixed volume constraints and boundary conditions. The approach formulates the coupling as a control problem where the states are the solutions of the nonlocal and local equations, the objective is to minimize their mismatch on the overlap of the nonlocal and local domains, and the controls are virtual volume constraints and boundary conditions. When some assumptions on the kernel functions hold, we prove that the resulting optimization problem is well-posed and discuss its implementation using Sandia’s agile software components toolkit. As a result,more » the latter provides the groundwork for the development of engineering analysis tools, while numerical results for nonlocal diffusion in three-dimensions illustrate key properties of the optimization-based coupling method.« less
D'Elia, Marta; Perego, Mauro; Bochev, Pavel B.; Littlewood, David John
2015-12-21
We develop and analyze an optimization-based method for the coupling of nonlocal and local diffusion problems with mixed volume constraints and boundary conditions. The approach formulates the coupling as a control problem where the states are the solutions of the nonlocal and local equations, the objective is to minimize their mismatch on the overlap of the nonlocal and local domains, and the controls are virtual volume constraints and boundary conditions. When some assumptions on the kernel functions hold, we prove that the resulting optimization problem is well-posed and discuss its implementation using Sandia’s agile software components toolkit. As a result, the latter provides the groundwork for the development of engineering analysis tools, while numerical results for nonlocal diffusion in three-dimensions illustrate key properties of the optimization-based coupling method.
Quantum diffusion dynamics in nonlinear systems: A modified kicked-rotor model
Gong Jiangbin [Department of Physics and Centre of Computational Science and Engineering, National University of Singapore, 117542 (Singapore); Wang Jiao [Temasek Laboratories and Beijing-Hong Kong-Singapore Joint Center for Nonlinear and Complex Systems (Singapore), National University of Singapore, 117542 (Singapore)
2007-09-15
Using a simple method analogous to a quantum rephasing technique, a simple modification to a paradigm of classical and quantum chaos is proposed. The interesting quantum maps thus obtained display remarkably rich quantum dynamics. Emphasis is placed on the destruction of dynamical localization without breaking periodicity, unbounded quantum anomalous diffusion in integrable systems, and transient dynamical localization. Experimental realizations of this work are also discussed.
Xu, Zhijie; Fang, Yilin; Scheibe, Timothy D.; Bonneville, Alain
2012-05-15
We present a hydro-mechanical model for geological sequestration of carbon dioxide. The model considers the poroelastic effects by taking into account the coupling between the geomechanical response and the fluid flow in greater detail. The simplified hydro-mechanical model includes the geomechanical part that relies on the linear elasticity, while the fluid flow is based on the Darcys law. Two parts were coupled using the standard linear poroelasticity. Analytical solutions for pressure field were obtained for a typical geological sequestration scenario. The model predicts the temporal and spatial variation of pressure field and effects of permeability and elastic modulus of formation on the fluid pressure distribution.
MECHANICAL PROPERTY CHARACTERIZATIONS AND PERFORMANCE MODELING OF SOFC SEALS
Koeppel, Brian J.; Vetrano, John S.; Nguyen, Ba Nghiep; Sun, Xin; Khaleel, Mohammad A.
2008-03-26
This study provides modeling tools for the design of reliable seals for SOFC stacks. The work consists of 1) experimental testing to determine fundamental properties of SOFC sealing materials, and 2) numerical modeling of stacks and sealing systems. The material tests capture relevant temperature-dependent physical and mechanical data needed by the analytical models such as thermal expansion, strength, fracture toughness, and relaxation behavior for glass-ceramic seals and other materials. Testing has been performed on both homogenous specimens and multiple material assemblies to investigate the effect of interfacial reactions. A viscoelastic continuum damage model for a glass-ceramic seal was developed to capture the nonlinear behavior of this material at high temperatures. This model was implemented in the MSC MARC finite element code and was used for a detailed analysis of a planar SOFC stack under thermal cycling conditions. Realistic thermal loads for the stack were obtained using PNNLs in-house multiphysics solver. The accumulated seal damage and component stresses were evaluated for multiple thermal loading cycles, and regions of high seal damage susceptible to cracking were identified. Selected test results, numerical model development, and analysis results will be presented.
(Environmental and geophysical modeling, fracture mechanics, and boundary element methods)
Gray, L.J.
1990-11-09
Technical discussions at the various sites visited centered on application of boundary integral methods for environmental modeling, seismic analysis, and computational fracture mechanics in composite and smart'' materials. The traveler also attended the International Association for Boundary Element Methods Conference at Rome, Italy. While many aspects of boundary element theory and applications were discussed in the papers, the dominant topic was the analysis and application of hypersingular equations. This has been the focus of recent work by the author, and thus the conference was highly relevant to research at ORNL.
Effenberger, Frederic; Litvinenko, Yuri E.
2014-03-01
The diffusion approximation to the Fokker-Planck equation is commonly used to model the transport of solar energetic particles in interplanetary space. In this study, we present exact analytical predictions of a higher order telegraph approximation for particle transport and compare them with the corresponding predictions of the diffusion approximation and numerical solutions of the full Fokker-Planck equation. We specifically investigate the role of the adiabatic focusing effect of a spatially varying magnetic field on an evolving particle distribution. Comparison of the analytical and numerical results shows that the telegraph approximation reproduces the particle intensity profiles much more accurately than does the diffusion approximation, especially when the focusing is strong. However, the telegraph approximation appears to offer no significant advantage over the diffusion approximation for calculating the particle anisotropy. The telegraph approximation can be a useful tool for describing both diffusive and wave-like aspects of the cosmic-ray transport.
Bachas, C.P.
1988-02-01
We review the solution and properties of the diffusion equation in a hierarchical or ultrametric space. 11 refs.
Guzik, J.A.; Swenson, F.J.
1997-12-01
We compare the thermodynamic and helioseismic properties of solar models evolved using three different equation of state (EOS) treatments: the Mihalas, D{umlt a}ppen & Hummer EOS tables (MHD); the latest Rogers, Swenson, & Iglesias EOS tables (OPAL), and a new analytical EOS (SIREFF) developed by Swenson {ital et al.} All of the models include diffusive settling of helium and heavier elements. The models use updated OPAL opacity tables based on the 1993 Grevesse & Noels solar element mixture, incorporating 21 elements instead of the 14 elements used for earlier tables. The properties of solar models that are evolved with the SIREFF EOS agree closely with those of models evolved using the OPAL or MHD tables. However, unlike the MHD or OPAL EOS tables, the SIREFF in-line EOS can readily account for variations in overall Z abundance and the element mixture resulting from nuclear processing and diffusive element settling. Accounting for Z abundance variations in the EOS has a small, but non-negligible, effect on model properties (e.g., pressure or squared sound speed), as much as 0.2{percent} at the solar center and in the convection zone. The OPAL and SIREFF equations of state include electron exchange, which produces models requiring a slightly higher initial helium abundance, and increases the convection zone depth compared to models using the MHD EOS. However, the updated OPAL opacities are as much as 5{percent} lower near the convection zone base, resulting in a small decrease in convection zone depth. The calculated low-degree nonadiabatic frequencies for all of the models agree with the observed frequencies to within a few microhertz (0.1{percent}). The SIREFF analytical calibrations are intended to work over a wide range of interior conditions found in stellar models of mass greater than 0.25M{sub {circle_dot}} and evolutionary states from pre-main-sequence through the asymptotic giant branch (AGB). It is significant that the SIREFF EOS produces solar models
Nole, Michael; Daigle, Hugh; Mohanty, Kishore; Cook, Ann; Hillman, Jess
2015-12-15
. Therefore, it is likely that additional mechanisms are at play, notably bound water activity reduction in clays. Three-dimensionality allows for inclusion of lithologic heterogeneities, which focus fluid flow and subsequently allow for heterogeneity in the methane migration mechanisms that dominate in marine sediments at a local scale. Incorporating recently acquired 3D seismic data from Walker Ridge to inform the lithologic structure of our modeled reservoir, we show that even with deep adjective sourcing of methane along highly permeable pathways, local hydrate accumulations can be sourced either by diffusive or advective methane flux; advectively-sourced hydrates accumulate evenly in highly permeable strata, while diffusively-sourced hydrates are characterized by thin strata-bound intervals with high clay-sand pore size contrasts.
The von Neumann model of measurement in quantum mechanics
Mello, Pier A.
2014-01-08
We describe how to obtain information on a quantum-mechanical system by coupling it to a probe and detecting some property of the latter, using a model introduced by von Neumann, which describes the interaction of the system proper with the probe in a dynamical way. We first discuss single measurements, where the system proper is coupled to one probe with arbitrary coupling strength. The goal is to obtain information on the system detecting the probe position. We find the reduced density operator of the system, and show how Lders rule emerges as the limiting case of strong coupling. The von Neumann model is then generalized to two probes that interact successively with the system proper. Now we find information on the system by detecting the position-position and momentum-position correlations of the two probes. The so-called 'Wigner's formula' emerges in the strong-coupling limit, while 'Kirkwood's quasi-probability distribution' is found as the weak-coupling limit of the above formalism. We show that successive measurements can be used to develop a state-reconstruction scheme. Finally, we find a generalized transform of the state and the observables based on the notion of successive measurements.
On an instability exhibited by the ballistic-diffusive heat conduction model of Xu and Hu
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Christov, I. C.; Jordan, P. M.
2013-11-13
We show that the constitutive relation for the thermal flux proposed by Xu & Hu (2011) admits an unconditional instability. We also highlight the difference between mathematical models containing delay and those that include relaxation effects.
STATISTICAL MECHANICS MODELING OF MESOSCALE DEFORMATION IN METALS...
Office of Scientific and Technical Information (OSTI)
dislocation systems in deformed crystals. 2) Formulating kinetic equations of dislocations and coupling these kinetics equations and crystal mechanics. 3) Computational solution ...
van der Zwaan, Bob; Rosler, Hilke; Kober, Tom; Aboumahboub, Tino; Calvin, Katherine V.; Gernaat, David; Marangoni, Giacomo; McCollum, David
2013-11-01
We investigate the long-term global energy technology diffusion patterns required to reach a stringent climate change target with a maximum average atmospheric temperature increase of 2C. If the anthropogenic temperature increase is to be limited to 2C, total CO2 emissions have to be reduced massively, so as to reach substantial negative values during the second half of the century. Particularly power sector CO2 emissions should become negative from around 2050 onwards according to most models used for this analysis in order to compensate for GHG emissions in other sectors where abatement is more costly. The annual additional capacity deployment intensity (expressed in GW/yr) for solar and wind energy until 2030 needs to be around that recently observed for coal-based power plants, and will have to be several times higher in the period 20302050. Relatively high agreement exists across models in terms of the aggregated low-carbon energy system cost requirements on the supply side until 2050, which amount to about 50 trillion US$.
A Mechanical Fluid-Dynamical Model For Ground Movements At Campi...
Mechanical Fluid-Dynamical Model For Ground Movements At Campi Flegrei Caldera Jump to: navigation, search OpenEI Reference LibraryAdd to library Journal Article: A Mechanical...
Shang, Yu; Lin, Yu; Yu, Guoqiang; Li, Ting; Chen, Lei; Toborek, Michal
2014-05-12
Conventional semi-infinite solution for extracting blood flow index (BFI) from diffuse correlation spectroscopy (DCS) measurements may cause errors in estimation of BFI (αD{sub B}) in tissues with small volume and large curvature. We proposed an algorithm integrating Nth-order linear model of autocorrelation function with the Monte Carlo simulation of photon migrations in tissue for the extraction of αD{sub B}. The volume and geometry of the measured tissue were incorporated in the Monte Carlo simulation, which overcome the semi-infinite restrictions. The algorithm was tested using computer simulations on four tissue models with varied volumes/geometries and applied on an in vivo stroke model of mouse. Computer simulations shows that the high-order (N ≥ 5) linear algorithm was more accurate in extracting αD{sub B} (errors < ±2%) from the noise-free DCS data than the semi-infinite solution (errors: −5.3% to −18.0%) for different tissue models. Although adding random noises to DCS data resulted in αD{sub B} variations, the mean values of errors in extracting αD{sub B} were similar to those reconstructed from the noise-free DCS data. In addition, the errors in extracting the relative changes of αD{sub B} using both linear algorithm and semi-infinite solution were fairly small (errors < ±2.0%) and did not rely on the tissue volume/geometry. The experimental results from the in vivo stroke mice agreed with those in simulations, demonstrating the robustness of the linear algorithm. DCS with the high-order linear algorithm shows the potential for the inter-subject comparison and longitudinal monitoring of absolute BFI in a variety of tissues/organs with different volumes/geometries.
Rock Mechanics Models and Measurements Challenges from Industry. Proceedings
Laubach, S.E.; Nelson, P.P.
1994-01-01
Increased mutual dependence of the economies of Canada, the United States and Mexico has now been recognized formally by agreements between the respective national governments. Noting the basic economic role of rock mechanics in the resource recovery and construction industries, it is appropriate that the First North American Rock Mechanics Symposium should confirm mutual interest in rock mechanics research and engineering practice in the neighboring countries. Different government and industrial emphases in the NAFTA countries lead to complementary strengths in their research and engineering programs. The First NARM Symposium is the first opportunity to explore thoroughly, within the scope of a single meeting, rock mechanics research in progress and engineering achievements in the three countries. Individual papers abstracted separately.
N = 4 supersymmetric mechanics: Harmonic superspace as a universal tool of model-building
Ivanov, E. A.
2013-08-15
We overview applications of the harmonic superspace approach in models of N = 4supersymmetric mechanics, with emphasis on some recent results.
Broader source: Energy.gov [DOE]
Development of Advanced Thermal-Hydrological-Mechanical-Chemical (THMC) Modeling Capabilities for Enhanced Geothermal Systems presentation at the April 2013 peer review meeting held in Denver, Colorado.
Mechanical modeling of graphene using the three-layer-mesh bridging...
Office of Scientific and Technical Information (OSTI)
Title: Mechanical modeling of graphene using the three-layer-mesh bridging domain method Authors: Sadeghirad, Alireza ; Su, Ninghai ; Liu, Feng Publication Date: 2015-09-01 OSTI ...
Coupled Thermal-Hydrological-Mechanical-Chemical Model And Experiments...
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
... purpose of this slide is to provide some context for evaluating your project. * Please ... Project and a DOE FOA project on model development for nontraditional isotopes - ...
Coupled Mechanical-Electrochemical-Thermal Modeling for Accelerated...
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Modeling for Accelerated Design of EV Batteries Shriram Santhanagopalan, Chao Zhang, ... provide insight to design improved batteries for electric vehicles III. Work funded ...
Implementation of an anisotropic mechanical model for shale in Geodyn
Attaia, A.; Vorobiev, O.; Walsh, S.
2015-05-15
The purpose of this report is to present the implementation of a shale model in the Geodyn code, based on published rock material models and properties that can help a petroleum engineer in his design of various strategies for oil/gas recovery from shale rock formation.
Guin, J.A.
1998-12-31
The overall objective of this project was to investigate the diffusion of coal and petroleum asphaltenes in the pores of a supported catalyst. Experimental measurements together with mathematical modeling was conducted to determine how the diffusion rate of asphaltenes, as well as some model compounds, depended on molecule sizes and shapes. The process of diffusion in the pores of a porous medium may occur by several mechanisms. Hindered diffusion occurs when the sizes of the diffusion molecules are comparable to those of the porous pores through which they are diffusing. Hindered diffusion phenomena have been widely observed in catalytic hydrotreatment of asphaltenes, heavy oils, coal derived liquids, etc. Pore diffusion limitations can be greater in spent catalysts due to the deposition of coke and metals in the pores. In this work, a general mathematical model was developed for the hindered diffusion-adsorption of solute in a solvent onto porous materials, e. g. catalysts, from a surrounding bath. This diffusion model incorporated the nonuniformities of pore structures in the porous media. A numerical method called the Method of Lines was used to solve the nonlinear partial differential equations resulting from the mathematical model. The accuracy of the numerical solution was verified by both a mass balance in the diffusion system and satisfactory agreement with known solutions in several special cases.
Prinja, A.K.
1998-09-01
relatively smooth as a consequence of the less localized recycling, leading to an improved convergence rate of the numerical algorithm. Peak plasma density is lower and the temperature correspondingly higher than those predicted by the standard diffusion model. It is believed that the FFCD model is more accurate. With both the TP continuation and multigrid methods, the author has demonstrated the robustness of these two methods. A mutually beneficial hybridization between the TP method and multigrid methods is clearly an alternative for edge plasma simulation. While the fundamental transport model considered in this work has ignored important physics such as drifts and currents, he has nevertheless demonstrated the versatility and robustness of the numerical scheme to handle such new physics. The application of gaseous-radiative divertor model in this work is just a beginning and up to this point numerically, the future is exciting.
Boerner, A. J.; Maldonado, D. G.; Hansen, Tom
2012-09-01
Environmental assessments and remediation activities are being conducted by the U.S. Department of Energy (DOE) at the Paducah Gaseous Diffusion Plant (PGDP), Paducah, Kentucky. The Oak Ridge Institute for Science and Education (ORISE), a DOE prime contractor, was contracted by the DOE Portsmouth/Paducah Project Office (DOE-PPPO) to conduct radiation dose modeling analyses and derive single radionuclide soil guidelines (soil guidelines) in support of the derivation of Authorized Limits (ALs) for 'DOE-Owned Property Outside the Limited Area' ('Property') at the PGDP. The ORISE evaluation specifically included the area identified by DOE restricted area postings (public use access restrictions) and areas licensed by DOE to the West Kentucky Wildlife Management Area (WKWMA). The licensed areas are available without restriction to the general public for a variety of (primarily) recreational uses. Relevant receptors impacting current and reasonably anticipated future use activities were evaluated. In support of soil guideline derivation, a Conceptual Site Model (CSM) was developed. The CSM listed radiation and contamination sources, release mechanisms, transport media, representative exposure pathways from residual radioactivity, and a total of three receptors (under present and future use scenarios). Plausible receptors included a Resident Farmer, Recreational User, and Wildlife Worker. single radionuclide soil guidelines (outputs specified by the software modeling code) were generated for three receptors and thirteen targeted radionuclides. These soil guidelines were based on satisfying the project dose constraints. For comparison, soil guidelines applicable to the basic radiation public dose limit of 100 mrem/yr were generated. Single radionuclide soil guidelines from the most limiting (restrictive) receptor based on a target dose constraint of 25 mrem/yr were then rounded and identified as the derived soil guidelines. An additional evaluation using the derived soil
Modeling Mechanical Behavior of a Prismatic Replaceable Reflector Block
Robert Bratton
2009-04-01
This report outlines the development of finite element models used to determine temperature and stresses in a prismatic core reflector block. This initial analysis determines an appropriate temperature distribution in a prismatic reflector from limiting conditions in the adjacent fuel block based on simplifying assumptions.
Micro-mechanical modeling of perforating shock damage
Swift, R.P.; Krogh, K.E.; Behrmann, L.A.; Halleck, P.M.
1997-11-17
Shaped charge jet induced formation damage from perforation treatments hinders productivity. Manifestation of this damage is in the form of grain fragmentation resulting in fines that plug up pore throats along with the breakdown of inter-grain cementation. The authors use the Smooth Particle Hydrodynamic (SPH) computational method as a way to explicitly model, on a grain pore scale, the dynamic interactions of grains and grain/pores to calculate the damage resulting from perforation type stress wave loading. The SPH method is a continuum Lagrangian, meshless approach that features particles. Clusters of particles are used for each grain to provide representation of a grain pore structure that is similar to x-ray synchrotron microtomography images. Numerous damage models are available to portray fracture and fragmentation. In this paper the authors present the results of well defined impact loading on a grain pore structure that illustrate how the heterogeneity affects stress wave behavior and damage evolution. The SPH approach easily accommodates the coupling of multi-materials. Calculations for multi-material conditions with the pore space treated as a void, fluid filled, and/or clay filled show diverse effects on the stress wave propagation behavior and damage. SPH comparisons made with observed damage from recovered impacted sandstone samples in gas gun experiments show qualitatively the influence of stress intensity. The modeling approach presented here offers a unique way in concert with experiments to define a better understanding of formation damage resulting from perforation completion treatments.
Anderson, Robert C.
1976-06-22
1. A method for joining beryllium to beryllium by diffusion bonding, comprising the steps of coating at least one surface portion of at least two beryllium pieces with nickel, positioning a coated surface portion in a contiguous relationship with an other surface portion, subjecting the contiguously disposed surface portions to an environment having an atmosphere at a pressure lower than ambient pressure, applying a force upon the beryllium pieces for causing the contiguous surface portions to abut against each other, heating the contiguous surface portions to a maximum temperature less than the melting temperature of the beryllium, substantially uniformly decreasing the applied force while increasing the temperature after attaining a temperature substantially above room temperature, and maintaining a portion of the applied force at a temperature corresponding to about maximum temperature for a duration sufficient to effect the diffusion bond between the contiguous surface portions.
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Though adequate for modeling mean transport, this approach does not address ... Microphysics such as diffusive transport and chemical kinetics are represented by ...
Thermal mechanical stress modeling of GCtM seals
Dai, Steve Xunhu; Chambers, Robert
2015-09-01
Finite-element thermal stress modeling at the glass-ceramic to metal (GCtM) interface was conducted assuming heterogeneous glass-ceramic microstructure. The glass-ceramics were treated as composites consisting of high expansion silica crystalline phases dispersed in a uniform residual glass. Interfacial stresses were examined for two types of glass-ceramics. One was designated as SL16 glass -ceramic, owing to its step-like thermal strain curve with an overall coefficient of thermal expansion (CTE) at 16 ppm/C. Clustered Cristobalite is the dominant silica phase in SL16 glass-ceramic. The other, designated as NL16 glass-ceramic, exhibited clusters of mixed Cristobalite and Quartz and showed a near-linear thermal strain curve with a same CTE value.
Vibration Stabilization of a Mechanical Model of a X-Band Linear Collider Final Focus Magnet
Frisch, Josef; Chang, Allison; Decker, Valentin; Doyle, Eric; Eriksson, Leif; Hendrickson, Linda; Himel, Thomas; Markiewicz, Thomas; Partridge, Richard; Seryi, Andrei; /SLAC
2006-09-28
The small beam sizes at the interaction point of a X-band linear collider require mechanical stabilization of the final focus magnets at the nanometer level. While passive systems provide adequate performance at many potential sites, active mechanical stabilization is useful if the natural or cultural ground vibration is higher than expected. A mechanical model of a room temperature linear collider final focus magnet has been constructed and actively stabilized with an accelerometer based system.
Diffusion anisotropy of poor metal solute atoms in hcp-Ti
Scotti, Lucia Mottura, Alessandro
2015-05-28
Atom migration mechanisms influence a wide range of phenomena: solidification kinetics, phase equilibria, oxidation kinetics, precipitation of phases, and high-temperature deformation. In particular, solute diffusion mechanisms in α-Ti alloys can help explain their excellent high-temperature behaviour. The purpose of this work is to study self- and solute diffusion in hexagonal close-packed (hcp)-Ti, and its anisotropy, from first-principles using the 8-frequency model. The calculated diffusion coefficients show that diffusion energy barriers depend more on bonding characteristics of the solute rather than the size misfit with the host, while the extreme diffusion anisotropy of some solute elements in hcp-Ti is a result of the bond angle distortion.
Doughty, C.; Tsang, C.F.
2009-08-01
A complex fracture model employing two populations for diffusion and sorption is proposed to analyze three representative single-well injection-withdrawal (SWIW) tracer tests from Forsmark and Laxemar, the two sites under investigation by the Swedish Nuclear Fuel and Waste Management Company (SKB). One population represents the semi-infinite rock matrix and the other represents finite blocks that can become saturated, thereafter accepting no further diffusion or sorption. The diffusion and sorption parameters of the models are inferred by matching tracer breakthrough curves (BTCs). Three tracers are simultaneously injected, uranine (Ur), which is conservative, and rubidium (Rb) and cesium (Cs), which are non-conservative. For non-sorbing tracer uranine, the finite blocks become saturated with test duration of the order of 10 hours, and both the finite and the semi-infinite populations play a distinct role in controlling BTCs. For sorbing tracers Rb and Cs, finite blocks do not saturate, but act essentially as semi-infinite, and thus BTC behavior is comparable to that obtained for a model containing only a semi-infinite rock matrix. The ability to obtain good matches to BTCs for both sorbing and non-sorbing tracers for these three different SWIW data sets demonstrates that the two-population complex fracture model may be a useful conceptual model to analyze all SWIW tracer tests in fractured rock, and perhaps also usual multiwell tracer tests. One of the two populations should be semi-infinite rock matrix and the other finite blocks that can saturate. The latter can represent either rock blocks or gouge within the fracture, a fracture skin zone, or stagnation zones.
Sharp, Ian D.; Bracht, Hartmut A.; Silvestri, Hughes H.; Nicols, Samuel P.; Beeman, Jeffrey W.; Hansen, John L.; Nylandsted Larsen, Arne; Haller, Eugene E.
2002-04-01
Isotopically controlled silicon multilayer structures were used to measure the enhancement of self- and dopant diffusion in extrinsic boron doped silicon. {sup 30}Si was used as a tracer through a multilayer structure of alternating natural Si and enriched {sup 28}Si layers. Low energy, high resolution secondary ion mass spectrometry (SIMS) allowed for simultaneous measurement of self- and dopant diffusion profiles of samples annealed at temperatures between 850 C and 1100 C. A specially designed ion- implanted amorphous Si surface layer was used as a dopant source to suppress excess defects in the multilayer structure, thereby eliminating transient enhanced diffusion (TED) behavior. Self- and dopant diffusion coefficients, diffusion mechanisms, and native defect charge states were determined from computer-aided modeling, based on differential equations describing the diffusion processes. We present a quantitative description of B diffusion enhanced self-diffusion in silicon and conclude that the diffusion of both B and Si is mainly mediated by neutral and singly positively charged self-interstitials under p-type doping. No significant contribution of vacancies to either B or Si diffusion is observed.
Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles
Van Benschoten, Andrew H.; Afonine, Pavel V.; Terwilliger, Thomas C.; Wall, Michael E.; Jackson, Colin J.; Sauter, Nicholas K.; Adams, Paul D.; Urzhumtsev, Alexandre; Fraser, James S.
2015-07-28
Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier's equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls_as_xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophosphodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. These methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis.
Predicting X-ray diffuse scattering from translation–libration–screw structural ensembles
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Van Benschoten, Andrew H.; Afonine, Pavel V.; Terwilliger, Thomas C.; Wall, Michael E.; Jackson, Colin J.; Sauter, Nicholas K.; Adams, Paul D.; Urzhumtsev, Alexandre; Fraser, James S.
2015-07-28
Identifying the intramolecular motions of proteins and nucleic acids is a major challenge in macromolecular X-ray crystallography. Because Bragg diffraction describes the average positional distribution of crystalline atoms with imperfect precision, the resulting electron density can be compatible with multiple models of motion. Diffuse X-ray scattering can reduce this degeneracy by reporting on correlated atomic displacements. Although recent technological advances are increasing the potential to accurately measure diffuse scattering, computational modeling and validation tools are still needed to quantify the agreement between experimental data and different parameterizations of crystalline disorder. A new tool, phenix.diffuse, addresses this need by employing Guinier'smore » equation to calculate diffuse scattering from Protein Data Bank (PDB)-formatted structural ensembles. As an example case, phenix.diffuse is applied to translation–libration–screw (TLS) refinement, which models rigid-body displacement for segments of the macromolecule. To enable the calculation of diffuse scattering from TLS-refined structures, phenix.tls_as_xyz builds multi-model PDB files that sample the underlying T, L and S tensors. In the glycerophosphodiesterase GpdQ, alternative TLS-group partitioning and different motional correlations between groups yield markedly dissimilar diffuse scattering maps with distinct implications for molecular mechanism and allostery. These methods demonstrate how, in principle, X-ray diffuse scattering could extend macromolecular structural refinement, validation and analysis.« less
Matti Maricq, M.
2011-01-15
Data are presented to compare soot formation in both surrogate and practical fatty acid methyl ester biodiesel and petroleum fuel diffusion flames. The approach here uses differential mobility analysis to follow the size distributions and electrical charge of soot particles as they evolve in the flame, and laser ablation particle mass spectrometry to elucidate their composition. Qualitatively, these soot properties exhibit a remarkably similar development along the flames. The size distributions begin as a single mode of precursor nanoparticles, evolve through a bimodal phase marking the onset of aggregate formation, and end in a self preserving mode of fractal-like particles. Both biodiesel and hydrocarbon fuels yield a common soot composition dominated by C{sub x}H{sub y}{sup +} ions, stabilomer PAHs, and fullerenes in the positive ion mass spectrum, and C{sub x}{sup -} and C{sub 2x}H{sup -} in the negative ion spectrum. These ion intensities initially grow with height in the diffusion flames, but then decline during later stages, consistent with soot carbonization. There are important quantitative differences between fuels. The surrogate biodiesel fuel methyl butanoate substantially reduces soot levels, but soot formation and evolution in this flame are delayed relative to both soy and petroleum fuels. In contrast, soots from soy and hexadecane flames exhibit nearly quantitative agreement in their size distribution and composition profiles with height, suggesting similar soot precursor chemistry. (author)
Gajjar, Rachna M.; Kasting, Gerald B.
2014-11-15
The overall goal of this research was to further develop and improve an existing skin diffusion model by experimentally confirming the predicted absorption rates of topically-applied volatile organic compounds (VOCs) based on their physicochemical properties, the skin surface temperature, and the wind velocity. In vitro human skin permeation of two hydrophilic solvents (acetone and ethanol) and two lipophilic solvents (benzene and 1,2-dichloroethane) was studied in Franz cells placed in a fume hood. Four doses of each {sup 14}C-radiolabed compound were tested — 5, 10, 20, and 40 μL cm{sup −2}, corresponding to specific doses ranging in mass from 5.0 to 63 mg cm{sup −2}. The maximum percentage of radiolabel absorbed into the receptor solutions for all test conditions was 0.3%. Although the absolute absorption of each solvent increased with dose, percentage absorption decreased. This decrease was consistent with the concept of a stratum corneum deposition region, which traps small amounts of solvent in the upper skin layers, decreasing the evaporation rate. The diffusion model satisfactorily described the cumulative absorption of ethanol; however, values for the other VOCs were underpredicted in a manner related to their ability to disrupt or solubilize skin lipids. In order to more closely describe the permeation data, significant increases in the stratum corneum/water partition coefficients, K{sub sc}, and modest changes to the diffusion coefficients, D{sub sc}, were required. The analysis provided strong evidence for both skin swelling and barrier disruption by VOCs, even by the minute amounts absorbed under these in vitro test conditions. - Highlights: • Human skin absorption of small doses of VOCs was measured in vitro in a fume hood. • The VOCs tested were ethanol, acetone, benzene and 1,2-dichloroethane. • Fraction of dose absorbed for all compounds at all doses tested was less than 0.3%. • The more aggressive VOCs absorbed at higher levels than
Understanding Creep Mechanisms in Graphite with Experiments, Multiscale Simulations, and Modeling
Eapen, Jacob; Murty, Korukonda; Burchell, Timothy
2014-06-02
Disordering mechanisms in graphite have a long history with conflicting viewpoints. Using Raman and x-ray photon spectroscopy, electron microscopy, x-ray diffraction experiments and atomistic modeling and simulations, the current project has developed a fundamental understanding of early-to-late state radiation damage mechanisms in nuclear reactor grade graphite (NBG-18 and PCEA). We show that the topological defects in graphite play an important role under neutron and ion irradiation.
Dislocation Density-Based Constitutive Model for the Mechanical Behavior of Irradiated Cu
Arsenlis, A; Wirth, B D; Rhee, M
2003-04-10
Performance degradation of structural steels in nuclear environments results from the development of a high number density of nanometer scale defects. The defects observed in copper-based alloys are composed of vacancy clusters in the form of stacking fault tetrahedra and/or prismatic dislocation loops, which impede dislocation glide and are evidenced in macroscopic uniaxial stress-strain curves as increased yield strengths, decreased total strain to failure, decreased work hardening and the appearance of a distinct upper yield point above a critical defect concentration (neutron dose). In this paper, we describe the development of an internal state variable model for the mechanical behavior of materials subject to these environments. This model has been developed within an information-passing multiscale materials modeling framework, in which molecular dynamics simulations of dislocation--radiation defect interactions, inform the final coarse-grained continuum model. The plasticity model includes mechanisms for dislocation density growth and multiplication and for radiation defect density evolution with dislocation interaction. The general behavior of the constitutive (single material point) model shows that as the defect density increases, the initial yield point increases and the initial strain hardening decreases. The final coarse-grained model is implemented into a finite element framework and used to simulate the behavior of tensile specimens with varying levels of irradiation induced material damage. The simulation results compare favorably with the experimentally observed mechanical properties of irradiated materials in terms of their increased strength, decreased hardening, and decreased ductility with increasing irradiation dose.
Failure Predictions for VHTR Core Components using a Probabilistic Contiuum Damage Mechanics Model
Fok, Alex
2013-10-30
The proposed work addresses the key research need for the development of constitutive models and overall failure models for graphite and high temperature structural materials, with the long-term goal being to maximize the design life of the Next Generation Nuclear Plant (NGNP). To this end, the capability of a Continuum Damage Mechanics (CDM) model, which has been used successfully for modeling fracture of virgin graphite, will be extended as a predictive and design tool for the core components of the very high- temperature reactor (VHTR). Specifically, irradiation and environmental effects pertinent to the VHTR will be incorporated into the model to allow fracture of graphite and ceramic components under in-reactor conditions to be modeled explicitly using the finite element method. The model uses a combined stress-based and fracture mechanics-based failure criterion, so it can simulate both the initiation and propagation of cracks. Modern imaging techniques, such as x-ray computed tomography and digital image correlation, will be used during material testing to help define the baseline material damage parameters. Monte Carlo analysis will be performed to address inherent variations in material properties, the aim being to reduce the arbitrariness and uncertainties associated with the current statistical approach. The results can potentially contribute to the current development of American Society of Mechanical Engineers (ASME) codes for the design and construction of VHTR core components.
Osario, I.; Chang, F.-C.; Gopalsami, N.; Nuclear Engineering Division; Univ. of Kansas
2009-10-01
Automated seizure blockage is a top priority in epileptology. Lowering nervous tissue temperature below a certain level suppresses abnormal neuronal activity, an approach with certain advantages over electrical stimulation, the preferred investigational therapy for pharmacoresistant seizures. A computer model was developed to identify an efficient probe design and parameters that would allow cooling of brain tissue by no less than 21 C in 30 s, maximum. The Pennes equation and the computer code ABAQUS were used to investigate the spatiotemporal behavior of heat diffusivity in brain tissue. Arrays of distributed probes deliver sufficient thermal energy to decrease, inhomogeneously, brain tissue temperature from 37 to 20 C in 30 s and from 37 to 15 C in 60 s. Tissue disruption/loss caused by insertion of this probe is considerably less than that caused by ablative surgery. This model may be applied for the design and development of cooling devices for seizure control.
Review of enhanced vapor diffusion in porous media
Webb, S.W.; Ho, C.K.
1998-08-01
Vapor diffusion in porous media in the presence of its own liquid has often been treated similar to gas diffusion. The gas diffusion rate in porous media is much lower than in free space due to the presence of the porous medium and any liquid present. However, enhanced vapor diffusion has also been postulated such that the diffusion rate may approach free-space values. Existing data and models for enhanced vapor diffusion, including those in TOUGH2, are reviewed in this paper.
NSR&D FY15 Final Report. Modeling Mechanical, Thermal, and Chemical Effects of Impact
Long, Christopher Curtis; Ma, Xia; Zhang, Duan Zhong
2015-11-02
The main goal of this project is to develop a computer model that explains and predicts coupled mechanical, thermal and chemical responses of HE under impact and friction insults. The modeling effort is based on the LANL-developed CartaBlanca code, which is implemented with the dual domain material point (DDMP) method to calculate complex and coupled thermal, chemical and mechanical effects among fluids, solids and the transitions between the states. In FY 15, we have implemented the TEPLA material model for metal and performed preliminary can penetration simulation and begun to link with experiment. Currently, we are working on implementing a shock to detonation transition (SDT) model (SURF) and JWL equation of state.
Shell model nuclear matrix elements for competing mechanisms contributing to double beta decay
Horoi, Mihai
2013-12-30
Recent progress in the shell model approach to the nuclear matrix elements for the double beta decay process are presented. This includes nuclear matrix elements for competing mechanisms to neutrionless double beta decay, a comparison between closure and non-closure approximation for {sup 48}Ca, and an updated shell model analysis of nuclear matrix elements for the double beta decay of {sup 136}Xe.
Som, S; Longman, D. E.; Luo, Z; Plomer, M; Lu, T; Senecal, P.K.; Pomraning, E
2012-01-01
Combustion in direct-injection diesel engines occurs in a lifted, turbulent diffusion flame mode. Numerous studies indicate that the combustion and emissions in such engines are strongly influenced by the lifted flame characteristics, which are in turn determined by fuel and air mixing in the upstream region of the lifted flame, and consequently by the liquid breakup and spray development processes. From a numerical standpoint, these spray combustion processes depend heavily on the choice of underlying spray, combustion, and turbulence models. The present numerical study investigates the influence of different chemical kinetic mechanisms for diesel and biodiesel fuels, as well as Reynolds-averaged Navier-Stokes (RANS) and large eddy simulation (LES) turbulence models on predicting flame lift-off lengths (LOLs) and ignition delays. Specifically, two chemical kinetic mechanisms for n-heptane (NHPT) and three for biodiesel surrogates are investigated. In addition, the RNG k-{epsilon} (RANS) model is compared to the Smagorinsky based LES turbulence model. Using adaptive grid resolution, minimum grid sizes of 250 {micro}m and 125 {micro}m were obtained for the RANS and LES cases respectively. Validations of these models were performed against experimental data from Sandia National Laboratories in a constant volume combustion chamber. Ignition delay and flame lift-off validations were performed at different ambient temperature conditions. The LES model predicts lower ignition delays and qualitatively better flame structures compared to the RNG k-{epsilon} model. The use of realistic chemistry and a ternary surrogate mixture, which consists of methyl decanoate, methyl 9-decenoate, and NHPT, results in better predicted LOLs and ignition delays. For diesel fuel though, only marginal improvements are observed by using larger size mechanisms. However, these improved predictions come at a significant increase in computational cost.
Parallel flow diffusion battery
Yeh, H.C.; Cheng, Y.S.
1984-01-01
A parallel flow diffusion battery for determining the mass distribution of an aerosol has a plurality of diffusion cells mounted in parallel to an aerosol stream, each diffusion cell including a stack of mesh wire screens of different density.
Parallel flow diffusion battery
Yeh, Hsu-Chi; Cheng, Yung-Sung
1984-08-07
A parallel flow diffusion battery for determining the mass distribution of an aerosol has a plurality of diffusion cells mounted in parallel to an aerosol stream, each diffusion cell including a stack of mesh wire screens of different density.
Integral approximations to classical diffusion and smoothed particle hydrodynamics
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Du, Qiang; Lehoucq, R. B.; Tartakovsky, A. M.
2014-12-31
The contribution of the paper is the approximation of a classical diffusion operator by an integral equation with a volume constraint. A particular focus is on classical diffusion problems associated with Neumann boundary conditions. By exploiting this approximation, we can also approximate other quantities such as the flux out of a domain. Our analysis of the model equation on the continuum level is closely related to the recent work on nonlocal diffusion and peridynamic mechanics. In particular, we elucidate the role of a volumetric constraint as an approximation to a classical Neumann boundary condition in the presence of physical boundary.more » The volume-constrained integral equation then provides the basis for accurate and robust discretization methods. As a result, an immediate application is to the understanding and improvement of the Smoothed Particle Hydrodynamics (SPH) method.« less
A Reduced Order Model of Force Displacement Curves for the Failure of Mechanical Bolts in Tension.
Moore, Keegan J.; Brake, Matthew Robert
2015-12-01
Assembled mechanical systems often contain a large number of bolted connections. These bolted connections (joints) are integral aspects of the load path for structural dynamics, and, consequently, are paramount for calculating a structure's stiffness and energy dissipation prop- erties. However, analysts have not found the optimal method to model appropriately these bolted joints. The complexity of the screw geometry causes issues when generating a mesh of the model. This report will explore different approaches to model a screw-substrate connec- tion. Model parameters such as mesh continuity, node alignment, wedge angles, and thread to body element size ratios are examined. The results of this study will give analysts a better understanding of the influences of these parameters and will aide in finding the optimal method to model bolted connections.
Jordan, G. C. IV; Graziani, C.; Weide, K.; Norris, J.; Hudson, R.; Lamb, D. Q.; Fisher, R. T.; Townsley, D. M.; Meakin, C.; Reid, L. B.
2012-11-01
We describe the detonation mechanism composing the 'pulsationally assisted' gravitationally confined detonation (GCD) model of Type Ia supernovae. This model is analogous to the previous GCD model reported in Jordan et al.; however, the chosen initial conditions produce a substantively different detonation mechanism, resulting from a larger energy release during the deflagration phase. The resulting final kinetic energy and {sup 56}Ni yields conform better to observational values than is the case for the 'classical' GCD models. In the present class of models, the ignition of a deflagration phase leads to a rising, burning plume of ash. The ash breaks out of the surface of the white dwarf, flows laterally around the star, and converges on the collision region at the antipodal point from where it broke out. The amount of energy released during the deflagration phase is enough to cause the star to rapidly expand, so that when the ash reaches the antipodal point, the surface density is too low to initiate a detonation. Instead, as the ash flows into the collision region (while mixing with surface fuel), the star reaches its maximally expanded state and then contracts. The stellar contraction acts to increase the density of the star, including the density in the collision region. This both raises the temperature and density of the fuel-ash mixture in the collision region and ultimately leads to thermodynamic conditions that are necessary for the Zel'dovich gradient mechanism to produce a detonation. We demonstrate feasibility of this scenario with three three-dimensional (3D), full star simulations of this model using the FLASH code. We characterized the simulations by the energy released during the deflagration phase, which ranged from 38% to 78% of the white dwarf's binding energy. We show that the necessary conditions for detonation are achieved in all three of the models.
Role of diffusion in irreversible deposition
Luthi, P.O.; Ramsden, J.J.; Chopard, B.
1997-03-01
The adsorption of spheres onto solid surfaces is investigated using a cellular automaton model of diffusion deposition. Unlike previous models, the diffusive transport of the particles from the bulk to the surface as well as their interaction with adsorbed particles are explicitly considered at a microscopic level. We study the initial time regime, which determines the subsequent evolution and during which the particle flux at the surface is not constant. We observe that diffusion-driven adsorption differs significantly from random sequential adsorption (RSA) when particles diffuse in a two-dimensional bulk and are adsorbed on a one-dimensional substrate. We also find that the microscopic details of the diffusive motion influence both the kinetics of deposition and the jamming limit of the coverage. The RSA model appears to be a good approximation, especially for two-dimensional deposition, but cannot generally represent diffusion deposition. {copyright} {ital 1997} {ital The American Physical Society}
Rood, Richard B; Jablonowski, Christiane
2012-10-31
This project focuses on evaluating the role of subgrid-scale dissipation in the dynamical core of atmospheric models. All dynamical cores of atmospheric general circulation models (GCMs) employ some form of subgrid-scale dissipation, either explicitly specified or inherent in the chosen numerical schemes. The dissipation processes are needed to keep the simulation stable or to satisfy important physical properties, and the hope is that they capture and mimic in some poorly understood way the true processes at the unresolved subgrid scale. There is no physical basis that such dissipation can accomplish this. We originally posed a set of numerical test cases chosen or designed to isolate the role of the filters and fixers on both the dynamical variables (pressure, temperature, velocity, vorticity) and trace constituents. From these test case results, we synthesize the information to determine the impact of the subgrid-scale assumptions on weather and climate models.
Sub-discretized surface model with application to contact mechanics in multi-body simulation
Johnson, S; Williams, J
2008-02-28
The mechanics of contact between rough and imperfectly spherical adhesive powder grains are often complicated by a variety of factors, including several which vary over sub-grain length scales. These include several traction factors that vary spatially over the surface of the individual grains, including high energy electron and acceptor sites (electrostatic), hydrophobic and hydrophilic sites (electrostatic and capillary), surface energy (general adhesion), geometry (van der Waals and mechanical), and elasto-plastic deformation (mechanical). For mechanical deformation and reaction, coupled motions, such as twisting with bending and sliding, as well as surface roughness add an asymmetry to the contact force which invalidates assumptions for popular models of contact, such as the Hertzian and its derivatives, for the non-adhesive case, and the JKR and DMT models for adhesive contacts. Though several contact laws have been offered to ameliorate these drawbacks, they are often constrained to particular loading paths (most often normal loading) and are relatively complicated for computational implementation. This paper offers a simple and general computational method for augmenting contact law predictions in multi-body simulations through characterization of the contact surfaces using a hierarchically-defined surface sub-discretization. For the case of adhesive contact between powder grains in low stress regimes, this technique can allow a variety of existing contact laws to be resolved across scales, allowing for moments and torques about the contact area as well as normal and tangential tractions to be resolved. This is especially useful for multi-body simulation applications where the modeler desires statistical distributions and calibration for parameters in contact laws commonly used for resolving near-surface contact mechanics. The approach is verified against analytical results for the case of rough, elastic spheres.
Szklarska-Smialowska, Z.; Rebak, R.B.
1996-12-31
A detailed critical review of the multiple variables affecting stress corrosion cracking (SCC) of in high temperature (deaerated) aqueous solutions is given. Most of the data in the literature deals with the cracking susceptibility in the primary side; however, it is clear that similar factors and to a similar extent influence the SCC susceptibility in both primary and secondary sides. Some factors such as alkalinity of the solution or presence of lead (Pb) may be more in the secondary side and others such as partial pressure of hydrogen (H{sub 2}) in the primary side. Even though the effect of the variables on SCC susceptibility is more or less established, in models, in most of the cases there is a lack of fundamental understanding of the mechanisms involved. The different mechanisms and models proposed to explain the SCC of alloy 600 are briefly reviewed and their validity to explain the influence of the variables and to predict the crack growth rate (CGR), is assessed. It is concluded that several of the proposed models seem to give a fair estimate of the CGR values under certain conditions; however, it appears that a single mechanism cannot explain in detail the complex case of alloy 600 SCC. 113 refs., 11 figs., 3 tabs.
Fang, Yilin; Nguyen, Ba Nghiep; Carroll, Kenneth C.; Xu, Zhijie; Yabusaki, Steven B.; Scheibe, Timothy D.; Bonneville, Alain
2013-09-12
Geomechanical alteration of porous media is generally ignored for most shallow subsurface applications, whereas CO2 injection, migration, and trapping in deep saline aquifers will be controlled by coupled multifluid flow, energy transfer, and geomechanical processes. The accurate assessment of the risks associated with potential leakage of injected CO2 and the design of effective injection systems requires that we represent these coupled processes within numerical simulators. The objectives of this study were to develop a coupled thermal-hydro-mechanical model into a single software, and to examine the coupling of thermal, hydrological, and geomechanical processes for simulation of CO2 injection into the subsurface for carbon sequestration. A numerical model is developed to couple nonisothermal multiphase hydrological and geomechanical processes for prediction of multiple interconnected processes for carbon sequestration in deep saline aquifers. The geomechanics model was based on Rigid Body-Spring Model (RBSM), one of the discrete methods to model discontinuous rock system. Poissons effect that was often ignored by RBSM was considered in the model. The simulation of large-scale and long-term coupled processes in carbon capture and storage projects requires large memory and computational performance. Global Array Toolkit was used to build the model to permit the high performance simulations of the coupled processes. The model was used to simulate a case study with several scenarios to demonstrate the impacts of considering coupled processes and Poissons effect for the prediction of CO2 sequestration.
Eric Wachsman; Keith L. Duncan
2006-09-30
room temperature. The results reveal that the flexural strength decreases significantly after heat treatment in very low oxygen partial pressure environments; however, in contrast, fracture toughness is increased by 30-40% when the oxygen partial pressure was decreased to 10{sup -20} to 10{sup -22} atm range. Fractographic studies show that microcracks developed at 800 oC upon hydrogen reduction are responsible for the decreased strength. To understand the role of microstructure on electrochemical performance, electrical impedance spectra from symmetric LSM/YSZ/LSM cells was de-convoluted to obtain the key electrochemical components of electrode performance, namely charge transfer resistance, surface diffusion of reactive species and bulk gas diffusion through the electrode pores. These properties were then related to microstructural features, such as triple-phase boundary length and tortuosity. From these experiments we found that the impedance due to oxygen adsorption obeys a power law with pore surface area, while the impedance due to charge transfer is found to obey a power-law with respect to triple phase boundary length. A model based on kinetic theory explaining the power-law relationships observed was then developed. Finally, during our EIS work on the symmetric LSM/YSZ/LSM cells a technique was developed to improve the quality of high-frequency impedance data and their subsequent de-convolution.
Anaerobic waste-activated sludge digestion - A bioconversion mechanism and kinetic model
Shimizu, Tatsuo; Kudo, Kenzo; Nasu, Yoshikazu )
1993-05-01
The anaerobic bioconversion of raw and mechanically lysed waste-activated sludge was kinetically investigated. The hydrolysis of the biopolymers, such as protein, which leaked out from the biological sludge with ultrasonic lysis, was a first-order reaction in anaerobic digestion and the rate constant was much higher than the decay rate constant of the raw waste activated sludge. An anaerobic digestion model that is capable of evaluating the effect of the mechanical sludge lysis on digestive performance was developed. The present model includes four major biological processes - the release of intracellular matter with sludge lysis; hydrolysis of biopolymers to volatile acids; the degradation of various volatile acids to acetate; and the conversion of acetate and hydrogen to methane. Each process was assumed to follow first-order kinetics. The model approximately simulated the overall process performance of the anaerobic digestion of waste-activated sludge. The model suggested that when the lysed waste-activated sludge was fed, the overall digestive performance remarkably increased in the two-phase system consisting of an acid forming process and a methanogenic process, which ensured the symbiotic growth of acetogenic and methanogenic bacteria.
A Mechanism-based Model for Deformation Twinning in Polycrystalline FCC Steel
Wang, Yuan; Sun, Xin; Wang, Y. D.; Hu, Xiaohua; Zbib, Hussein M.
2014-06-01
Deformation twinning, a common and important plastic deformation mechanism, is the key contributor to the excellent combination of strength and ductility in twinning-induced plasticity (TWIP) steel. In the open literature, a significant amount of research has been reported on the microstructural characteristics of deformation twinning and its influence on the overall deformation behavior of TWIP steel. In this study, we examine the feasibility of a mechanism-based crystal plasticity model in simulating the microstructural level deformation characteristics of TWIP steel. To this end, a model considering both double-slip and double-twin is developed to investigate the stress-strain behavior and local microstructural features related to the formation and growth of micro-twins in low stacking fault energy (SFE) TWIP steel. The twin systems are described as pseudo-slips that can be activated when their resolved shear stress reaches the corresponding critical value. A hardening law that accounts for the interaction among the slip and twin systems is also developed. Numerical simulations for dDifferent mesh sizes and single crystal patch tests under different loading modes are carried out to verify the modeling procedure. Our simulation results reveal that, despite its simple nature, the double-slip/double-twin model can capture the key deformation features of TWIP steel, including twin volume fraction evolution, continuous strain hardening, and the final fracture in the form of strain localization.
Nguyen, H.L.; Wey, Mingjyh.
1990-01-01
Two dimensional calculations were made of spark ignited premixed-charge combustion and direct injection stratified-charge combustion in gasoline fueled piston engines. Results are obtained using kinetic-controlled combustion submodel governed by a four-step global chemical reaction or a hybrid laminar kinetics/mixing-controlled combustion submodel that accounts for laminar kinetics and turbulent mixing effects. The numerical solutions are obtained by using KIVA-2 computer code which uses a kinetic-controlled combustion submodel governed by a four-step global chemical reaction (i.e., it assumes that the mixing time is smaller than the chemistry). A hybrid laminar/mixing-controlled combustion submodel was implemented into KIVA-2. In this model, chemical species approach their thermodynamics equilibrium with a rate that is a combination of the turbulent-mixing time and the chemical-kinetics time. The combination is formed in such a way that the longer of the two times has more influence on the conversion rate and the energy release. An additional element of the model is that the laminar-flame kinetics strongly influence the early flame development following ignition.
Microfabricated diffusion source
Oborny, Michael C.; Frye-Mason, Gregory C.; Manginell, Ronald P.
2008-07-15
A microfabricated diffusion source to provide for a controlled diffusion rate of a vapor comprises a porous reservoir formed in a substrate that can be filled with a liquid, a headspace cavity for evaporation of the vapor therein, a diffusion channel to provide a controlled diffusion of the vapor, and an outlet to release the vapor into a gas stream. The microfabricated diffusion source can provide a calibration standard for a microanalytical system. The microanalytical system with an integral diffusion source can be fabricated with microelectromechanical systems technologies.
Fast Simulating High Order Models Application to Micro Electro-Mechanical Systems (MEMS)
Yacine, Z.; Benfdila, A.; Djennoune, S.
2009-03-05
The approximation of high order systems by low order models is one of the important problems in system theory. The use of a reduced order model makes it easier to implement analysis, simulations and control system designs. Numerous methods are available in the literature for order reduction of linear continuous systems in time domain as well as in frequency domain. But, this is not the case for non linear systems. The well known Trajectory Piece-Wise Linear approach (TPWL) elaborated to nonlinear model order reduction guarantees a simplification and an accurate representation of the behaviour of strongly non linear systems handling local and global approximation. The present attempt is towards evolving an improvement for the TPWL order reduction technique, which ensures a good quality of approximation combining the advantages of the Krylov subspaces method and the local linearization. We illustrate the technique on a MEMS circuit (Micro Electro-Mechanical System)
Bulk and surface controlled diffusion of fission gas atoms
Andersson, Anders D.
2012-08-09
Fission gas retention and release impact nuclear fuel performance by, e.g., causing fuel swelling leading to mechanical interaction with the clad, increasing the plenum pressure and reducing the gap thermal conductivity. All of these processes are important to understand in order to optimize operating conditions of nuclear reactors and to simulate accident scenarios. Most fission gases have low solubility in the fuel matrix, which is especially pronounced for large fission gas atoms such as Xe and Kr, and as a result there is a significant driving force for segregation of gas atoms to extended defects such as grain boundaries or dislocations and subsequently for nucleation of gas bubbles at these sinks. Several empirical or semi-empirical models have been developed for fission gas release in nuclear fuels, e.g. [1-6]. One of the most commonly used models in fuel performance codes was published by Massih and Forsberg [3,4,6]. This model is similar to the early Booth model [1] in that it applies an equivalent sphere to separate bulk UO{sub 2} from grain boundaries represented by the sphere circumference. Compared to the Booth model, it also captures trapping at grain boundaries, fission gas resolution and it describes release from the boundary by applying timedependent boundary conditions to the circumference. In this work we focus on the step where fission gas atoms diffuse from the grain interior to the grain boundaries. The original Massih-Forsberg model describes this process by applying an effective diffusivity divided into three temperature regimes. In this report we present results from density functional theory calculations (DFT) that are relevant for the high (D{sub 3}) and intermediate (D{sub 2}) temperature diffusivities of fission gases. The results are validated by making a quantitative comparison to Turnbull's [8-10] and Matzke's data [12]. For the intrinsic or high temperature regime we report activation energies for both Xe and Kr diffusion in UO
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Anderson-Cook, Christine M.; Morzinski, Jerome; Blecker, Kenneth D.
2015-08-19
Understanding the impact of production, environmental exposure and age characteristics on the reliability of a population is frequently based on underlying science and empirical assessment. When there is incomplete science to prescribe which inputs should be included in a model of reliability to predict future trends, statistical model/variable selection techniques can be leveraged on a stockpile or population of units to improve reliability predictions as well as suggest new mechanisms affecting reliability to explore. We describe a five-step process for exploring relationships between available summaries of age, usage and environmental exposure and reliability. The process involves first identifying potential candidatemore » inputs, then second organizing data for the analysis. Third, a variety of models with different combinations of the inputs are estimated, and fourth, flexible metrics are used to compare them. As a result, plots of the predicted relationships are examined to distill leading model contenders into a prioritized list for subject matter experts to understand and compare. The complexity of the model, quality of prediction and cost of future data collection are all factors to be considered by the subject matter experts when selecting a final model.« less
Anderson-Cook, Christine M.; Morzinski, Jerome; Blecker, Kenneth D.
2015-08-19
Understanding the impact of production, environmental exposure and age characteristics on the reliability of a population is frequently based on underlying science and empirical assessment. When there is incomplete science to prescribe which inputs should be included in a model of reliability to predict future trends, statistical model/variable selection techniques can be leveraged on a stockpile or population of units to improve reliability predictions as well as suggest new mechanisms affecting reliability to explore. We describe a five-step process for exploring relationships between available summaries of age, usage and environmental exposure and reliability. The process involves first identifying potential candidate inputs, then second organizing data for the analysis. Third, a variety of models with different combinations of the inputs are estimated, and fourth, flexible metrics are used to compare them. As a result, plots of the predicted relationships are examined to distill leading model contenders into a prioritized list for subject matter experts to understand and compare. The complexity of the model, quality of prediction and cost of future data collection are all factors to be considered by the subject matter experts when selecting a final model.
Krishna, S.; Shukla, A.; Malik, R.P.
2014-12-15
Using the supersymmetric (SUSY) invariant restrictions on the (anti-)chiral supervariables, we derive the off-shell nilpotent symmetries of the general one (0+1)-dimensional N=2 SUSY quantum mechanical (QM) model which is considered on a (1, 2)-dimensional supermanifold (parametrized by a bosonic variable t and a pair of Grassmannian variables θ and θ-bar with θ{sup 2}=(θ-bar){sup 2}=0,θ(θ-bar)+(θ-bar)θ=0). We provide the geometrical meanings to the two SUSY transformations of our present theory which are valid for any arbitrary type of superpotential. We express the conserved charges and Lagrangian of the theory in terms of the supervariables (that are obtained after the application of SUSY invariant restrictions) and provide the geometrical interpretation for the nilpotency property and SUSY invariance of the Lagrangian for the general N=2 SUSY quantum theory. We also comment on the mathematical interpretation of the above symmetry transformations. - Highlights: • A novel method has been proposed for the derivation of N=2 SUSY transformations. • General N=2 SUSY quantum mechanical (QM) model with a general superpotential, is considered. • The above SUSY QM model is generalized onto a (1, 2)-dimensional supermanifold. • SUSY invariant restrictions are imposed on the (anti-)chiral supervariables. • Geometrical meaning of the nilpotency property is provided.
Microstructure and Mechanical Properties of n-irradiated Fe-Cr Model Alloys
Matijasevic, Milena; Al Mazouzi, Abderrahim
2008-07-01
High chromium ( 9-12 wt %) ferritic/martensitic steels are candidate structural materials for future fusion reactors and other advanced systems such as accelerator driven systems (ADS). Their use for these applications requires a careful assessment of their mechanical stability under high energy neutron irradiation and in aggressive environments. In particular, the Cr concentration has been shown to be a key parameter to be optimized in order to guarantee the best corrosion and swelling resistance, together with the least embrittlement. In this work, the characterization of the neutron irradiated Fe-Cr model alloys with different Cr % with respect to microstructure and mechanical tests will be presented. The behavior of Fe-Cr alloys have been studied using tensile tests at different temperature range ( from -160 deg. C to 300 deg. C). Irradiation-induced microstructure changes have been studied by TEM for two different irradiation doses at 300 deg. C. The density and the size distribution of the defects induced have been determined. The tensile test results indicate that Cr content affects the hardening behavior of Fe-Cr binary alloys. Hardening mechanisms are discussed in terms of Orowan type of approach by correlating TEM data to the measured irradiation hardening. (authors)
Progress Report for Diffusion Welding of the NGNP Process Application Heat Exchangers
R.E. Mizia; D.E. Clark; M.V. Glazoff; T.E. Lister; T.L. Trowbridge
2011-12-01
The U.S. Department of Energy selected the high temperature gas-cooled reactor as the basis for the Next Generation Nuclear Plant (NGNP). The NGNP will demonstrate the use of nuclear power for electricity, hydrogen production, and process heat applications. The NGNP Project is currently investigating the use of metallic, diffusion welded, compact heat exchangers to transfer heat from the primary (reactor side) heat transport system to the secondary heat transport system. An intermediate heat exchanger will transfer this heat to downstream applications such as hydrogen production, process heat, and electricity generation. The channeled plates that make up the heat transfer surfaces of the intermediate heat exchanger will have to be assembled into an array by diffusion welding. This report describes the preliminary results of a scoping study that evaluated the diffusion welding process parameters and the resultant mechanical properties of diffusion welded joints using Alloy 800H. The long-term goal of the program is to progress towards demonstration of small heat exchanger unit cells fabricated with diffusion welds. Demonstration through mechanical testing of the unit cells will support American Society of Mechanical Engineers rules and standards development, reduce technical risk, and provide proof of concept for heat exchanger fabrication methods needed to deploy heat exchangers in several potential NGNP configurations.1 Researchers also evaluated the usefulness of modern thermodynamic and diffusion computational tools (Thermo-Calc and Dictra) in optimizing the parameters for diffusion welding of Alloy 800H. The modeling efforts suggested a temperature of 1150 C for 1 hour with an applied pressure of 5 MPa using 15 {micro}m nickel foil as joint filler to reduce chromium oxidation on the welded surfaces. Good agreement between modeled and experimentally determined concentration gradients was achieved
Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Andersson, David A.; Tonks, Michael R.; Casillas, Luis; Vyas, Shyam; Nerikar, Pankaj; Uberuaga, Blas P.; Stanek, Christopher R.
2015-07-01
In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. The segregation rate is controlled by diffusion of fission gas atoms through the grains and interaction with the boundaries. Based on the mechanisms established from earlier density functional theory (DFT) and empirical potential calculations, diffusion models for xenon (Xe), uranium (U) vacancies and U interstitials in UO₂ have been derived for both intrinsic (no irradiation) and irradiation conditions. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model formore » the interaction between Xe atoms and three different grain boundaries in UO₂ (Σ5 tilt, Σ5 twist and a high angle random boundary), as derived from atomistic calculations. The present model does not attempt to capture nucleation or growth of fission gas bubbles at the grain boundaries. The point defect and Xe diffusion and segregation models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as to simulate Xe redistribution for a few simple microstructures.« less
Multiscale simulation of xenon diffusion and grain boundary segregation in UO₂
Andersson, David A.; Tonks, Michael R.; Casillas, Luis; Vyas, Shyam; Nerikar, Pankaj; Uberuaga, Blas P.; Stanek, Christopher R.
2015-07-01
In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. The segregation rate is controlled by diffusion of fission gas atoms through the grains and interaction with the boundaries. Based on the mechanisms established from earlier density functional theory (DFT) and empirical potential calculations, diffusion models for xenon (Xe), uranium (U) vacancies and U interstitials in UO₂ have been derived for both intrinsic (no irradiation) and irradiation conditions. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO₂ (Σ5 tilt, Σ5 twist and a high angle random boundary), as derived from atomistic calculations. The present model does not attempt to capture nucleation or growth of fission gas bubbles at the grain boundaries. The point defect and Xe diffusion and segregation models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as to simulate Xe redistribution for a few simple microstructures.
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
FMM NEAMS Project Report/ SAND Report 2010-6707P Upscaling Atomistic Mechanisms to Continuum Models For Nuclear Waste Glass Dissolution September 2010 Louise J. Criscenti and David Sassani Sandia National Laboratories, MS 0754, PO Box 5800, Albuquerque, NM 98185 Abstract - The aim of this report is to extend understanding and capability for linking atomistic understanding of glass corrosion mechanisms to continuum models of reaction and transport in the subsurface environment. The focus of this
Commercial Building Partnerships Replication and Diffusion
Antonopoulos, Chrissi A.; Dillon, Heather E.; Baechler, Michael C.
2013-09-16
This study presents findings from survey and interview data investigating replication efforts of Commercial Building Partnership (CBP) partners that worked directly with the Pacific Northwest National Laboratory (PNNL). PNNL partnered directly with 12 organizations on new and retrofit construction projects, which represented approximately 28 percent of the entire U.S. Department of Energy (DOE) CBP program. Through a feedback survey mechanism, along with personal interviews, PNNL gathered quantitative and qualitative data relating to replication efforts by each organization. These data were analyzed to provide insight into two primary research areas: 1) CBP partners’ replication efforts of technologies and approaches used in the CBP project to the rest of the organization’s building portfolio (including replication verification), and, 2) the market potential for technology diffusion into the total U.S. commercial building stock, as a direct result of the CBP program. The first area of this research focused specifically on replication efforts underway or planned by each CBP program participant. Factors that impact replication include motivation, organizational structure and objectives firms have for implementation of energy efficient technologies. Comparing these factors between different CBP partners revealed patterns in motivation for constructing energy efficient buildings, along with better insight into market trends for green building practices. The second area of this research develops a diffusion of innovations model to analyze potential broad market impacts of the CBP program on the commercial building industry in the United States.
Dynamic and impact contact mechanics of geologic materials: Grain-scale experiments and modeling
Cole, David M.; Hopkins, Mark A.; Ketcham, Stephen A.
2013-06-18
High fidelity treatments of the generation and propagation of seismic waves in naturally occurring granular materials is becoming more practical given recent advancements in our ability to model complex particle shapes and their mechanical interaction. Of particular interest are the grain-scale processes that are activated by impact events and the characteristics of force transmission through grain contacts. To address this issue, we have developed a physics based approach that involves laboratory experiments to quantify the dynamic contact and impact behavior of granular materials and incorporation of the observed behavior indiscrete element models. The dynamic experiments do not involve particle damage and emphasis is placed on measured values of contact stiffness and frictional loss. The normal stiffness observed in dynamic contact experiments at low frequencies (e.g., 10 Hz) are shown to be in good agreement with quasistatic experiments on quartz sand. The results of impact experiments - which involve moderate to extensive levels of particle damage - are presented for several types of naturally occurring granular materials (several quartz sands, magnesite and calcium carbonate ooids). Implementation of the experimental findings in discrete element models is discussed and the results of impact simulations involving up to 5 Multiplication-Sign 105 grains are presented.
Swift, D. C.; Paisley, Dennis L.; Kyrala, George A.; Hauer, Allan
2002-01-01
Ab initio quantum mechanics was used to construct a thermodynamically complete and rigorous equation of state for beryllium in the hexagonal and body-centred cubic structures, and to predict elastic constants as a function of compression. The equation of state agreed well with Hugoniot data and previously-published equations of state, but the temperatures were significantly different. The hexagonal/bcc phase boundary agreed reasonably well with published data, suggesting that the temperatures in our new equation of state were accurate. Shock waves were induced in single crystals and polycrystalline foils of beryllium, by direct illumination using the TRIDENT laser at Los Alamos. The velocity history at the surface of the sample was measured using a line-imaging VISAR, and transient X-ray diffraction (TXD) records were obtained with a plasma backlighter and X-ray streak cameras. The VISAR records exhibited elastic precursors, plastic waves, phase changes and spall. Dual TXD records were taken, in Bragg and Laue orientations. The Bragg lines moved in response to compression in the uniaxial direction. Because direct laser drive was used, the results had to be interpreted with the aid of radiation hydrodynamics simulations to predict the loading history for each laser pulse. In the experiments where there was evidence of polymorphism in the VISAR record, additional lines appeared in the Bragg and Laue records. The corresponding pressures were consistent with the phase boundary predicted by the quantum mechanical equation of state for beryllium. A model of the response of a single crystal of beryllium to shock loading is being developed using these new theoretical and experimental results. This model will be used in meso-scale studies of the response of the microstructure, allowing us to develop a more accurate representation of the behaviour of polycrystalline beryllium.
The AN neutron transport by nodal diffusion
Barbarino, A.; Tomatis, D.
2013-07-01
The two group diffusion model combined to a nodal approach in space is the preferred scheme for the industrial simulation of nuclear water reactors. The main selling point is the speed of computation, allowing a large number of parametric studies. Anyway, the drawbacks of the underlying diffusion equation may arise with highly heterogeneous interfaces, often encountered in modern UO{sub 2} and MO{sub x} fuel loading patterns, and boron less controlled systems. This paper aims at showing how the simplified AN transport model, equivalent to the well known SPN, can be implemented in standard diffusion codes with minor modifications. Some numerical results are illustrated. (authors)
The abelian confinement mechanism revisited: New aspects of the GeorgiGlashow model
Anber, Mohamed M.
2014-02-15
The confinement problem remains one of the most difficult problems in theoretical physics. An important step toward the solution of this problem is Polyakovs work on abelian confinement. The GeorgiGlashow model is a natural testing ground for this mechanism which has been surprising us by its richness and wide applicability. In this work, we shed light on two new aspects of this model in 2+1 D. First, we develop a many-body description of the effective degrees of freedom. Namely, we consider a non-relativistic gas of W-bosons in the background of monopoleinstanton plasma. Many-body treatment is a standard toolkit in condensed matter physics. However, we add a new twist by supplying the monopoleinstantons as external background field. Using this construction along with a mean-field approximation, we calculate the form of the potential between two electric probes as a function of their separation. This potential is expressed in terms of the Meijer-G function which interpolates between logarithmic and linear behavior at small and large distances, respectively. Second, we develop a systematic approach to integrate out the effect of the W-bosons at finite temperature in the range 0?T
Improvement of Stent Retriever Design and Efficacy of Mechanical Thrombectomy in a Flow Model
Wenger, Katharina; Nagl, Frank; Wagner, Marlies Berkefeld, Joachim
2013-02-15
In vitro experiments were performed to evaluate the efficacy of mechanical intracranial thrombectomy comparing the newly developed Aperio stent retriever and standard devices for stroke treatment. The Aperio (A), with an increased working length of 4 cm and a special cell design for capturing and withholding clots, was compared to three benchmark devices: the Solitaire retrievable stent (B), the Merci X6 (C), and the Merci L5 retriever (D). In a vascular glass model with pulsatile flow, reminiscent of the M1 segment of the middle cerebral artery, we repeatedly induced occlusion by generating thrombi via a modified Chandler loop system. The numbers of recanalization attempts, peripheral embolizations, and recanalizations at the site of occlusion were recorded during 10 retrieval experiments with each device. Eleven devices were able to remove the blood clots from the occluded branch. In 34 of 40 experiments, restoration of flow was obtained in 1-3 attempts. The main differences between the study devices were observed in terms of clot withholding and fragmentation during retrieval. Although there was only one fragmentation recorded for device A, disengagement of the whole clot or peripheral embolization of fragments occurred more frequently (5-7 times) with devices B, C, and D. In a vascular model, the design of device A was best at capturing and withholding thrombi during retrieval. Further study will be necessary to see whether this holds true in clinical applications.
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Shortwave, Clear-Sky Diffuse Irradiance in the 350 to 1050 nm Range: Comparison of Models with RSS Measurements at the Southern Great Plains ARM Site in September/October 2001 J. J. Michalsky, P. W. Kiedron, Q.-L. Min, and L. C. Harrison Atmospheric Sciences Research Center State University of New York Albany, New York J. J. Michalsky Surface Radiation Research Branch Air Resources Laboratory National Oceanic and Atmospheric Administration Boulder, Colorado Abstract A rotating shadowband
Solid-state diffusion in amorphous zirconolite
Yang, C.; Dove, M. T.; Trachenko, K.; Zarkadoula, E.; Todorov, I. T.; Geisler, T.; Brazhkin, V. V.
2014-11-14
We discuss how structural disorder and amorphization affect solid-state diffusion, and consider zirconolite as a currently important case study. By performing extensive molecular dynamics simulations, we disentangle the effects of amorphization and density, and show that a profound increase of solid-state diffusion takes place as a result of amorphization. Importantly, this can take place at the same density as in the crystal, representing an interesting general insight regarding solid-state diffusion. We find that decreasing the density in the amorphous system increases pre-factors of diffusion constants, but does not change the activation energy in the density range considered. We also find that atomic species in zirconolite are affected differently by amorphization and density change. Our microscopic insights are relevant for understanding how solid-state diffusion changes due to disorder and for building predictive models of operation of materials to be used to encapsulate nuclear waste.
Andersson, Anders D.; Tonks, Michael R.; Casillas, Luis; Nerikar, Pankaj; Vyas, Shyam; Uberuaga, Blas P.; Stanek, Christopher R.
2014-10-31
In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations 1, continuum models for diffusion of xenon (Xe), uranium (U) vacancies and U interstitials in UO_{2} have been derived for both intrinsic conditions and under irradiation. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO_{2} ( Σ5 tilt, Σ5 twist and a high angle random boundary),as derived from atomistic calculations. All models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as redistribution for a few simple microstructures.
Analytical solutions to matrix diffusion problems
Keklinen, Pekka
2014-10-06
We report an analytical method to solve in a few cases of practical interest the equations which have traditionally been proposed for the matrix diffusion problem. In matrix diffusion, elements dissolved in ground water can penetrate the porous rock surronuding the advective flow paths. In the context of radioactive waste repositories this phenomenon provides a mechanism by which the area of rock surface in contact with advecting elements is greatly enhanced, and can thus be an important delay mechanism. The cases solved are relevant for laboratory as well for in situ experiments. Solutions are given as integral representations well suited for easy numerical solution.
Diffusion of n-type dopants in germanium
Chroneos, A.; Bracht, H.
2014-03-15
Germanium is being actively considered by the semiconductor community as a mainstream material for nanoelectronic applications. Germanium has advantageous materials properties; however, its dopant-defect interactions are less understood as compared to the mainstream material, silicon. The understanding of self- and dopant diffusion is essential to form well defined doped regions. Although p-type dopants such as boron exhibit limited diffusion, n-type dopants such as phosphorous, arsenic, and antimony diffuse quickly via vacancy-mediated diffusion mechanisms. In the present review, we mainly focus on the impact of intrinsic defects on the diffusion mechanisms of donor atoms and point defect engineering strategies to restrain donor atom diffusion and to enhance their electrical activation.
Permeation, Diffusion, Solubility Measurements: Results and Issues |
Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site
Department of Energy Permeation, Diffusion, Solubility Measurements: Results and Issues Permeation, Diffusion, Solubility Measurements: Results and Issues Research Objectives: To understand the hydrogen transport behavior Under conditions relevant to hydrogen delivery infrastructure pipeline_group_feng_ms.pdf (1.93 MB) More Documents & Publications Hydrogen Embrittlement Fundamentals, Modeling, and Experiment From Cleanup to Stewardship Results...National Institute of Standards and
CHEMISTRY IN DIFFUSE CLOUDS WITH TRANSIENT MICROSTRUCTURE
Cecchi-Pestellini, C.; Casu, S.; Williams, D. A.; Viti, S.
2009-12-01
Microstructure is observed on many lines of sight in the diffuse interstellar medium, mainly through variations in atomic line absorptions on timescales of a decade or less. This timescale implies that microstructure exists on a size scale comparable with that of the solar system; it is overpressured and transient. Both observations and theory confirm that a specific chemistry occurs in microstructure. We therefore explore a model of diffuse interstellar gas in which the chemistry in diffuse clouds is supplemented by chemistry in many transient and tiny perturbations. These perturbations are here assumed to be of unidentified origin, but it is assumed that ambipolar diffusion occurs within them. For plausible physical parameters, we find that this model can account for the range of molecular column densities observed in diffuse clouds, including species not usually accounted for by conventional models. Some molecular ions, predicted to be generated in the microstructure (including HS{sup +}, CH{sup +} {sub 2}, CH{sup +} {sub 3}, H{sub 2}O{sup +}, and H{sub 3}O{sup +}) but not yet observed in diffuse clouds, should be present at levels that may allow their detection.
Onishi, Y.; Serne, R.J.; Arnold, E.M.; Cowan, C.E.; Thompson, F.L.
1981-01-01
This report describes the results of a detailed literature review of radionuclide transport models applicable to rivers, estuaries, coastal waters, the Great Lakes, and impoundments. Some representatives sediment transport and water quality models were also reviewed to evaluate if they can be readily adapted to radionuclide transport modeling. The review showed that most available transport models were developed for dissolved radionuclide in rivers. These models include the mechanisms of advection, dispersion, and radionuclide decay. Since the models do not include sediment and radionuclide interactions, they are best suited for simulating short-term radionuclide migration where: (1) radionuclides have small distribution coefficients; (2) sediment concentrations in receiving water bodies are very low. Only 5 of the reviewed models include full sediment and radionuclide interactions: CHMSED developed by Fields; FETRA SERATRA, and TODAM developed by Onishi et al, and a model developed by Shull and Gloyna. The 5 models are applicable to cases where: (1) the distribution coefficient is large; (2) sediment concentrations are high; or (3) long-term migration and accumulation are under consideration. The report also discusses radionuclide absorption/desorption distribution ratios and addresses adsorption/desorption mechanisms and their controlling processes for 25 elements under surface water conditions. These elements are: Am, Sb, C, Ce, Cm, Co, Cr, Cs, Eu, I, Fe, Mn, Np, P, Pu, Pm, Ra, Ru, Sr, Tc, Th, {sup 3}H, U, Zn and Zr.
Nodal Diffusion & Transport Theory
Energy Science and Technology Software Center (OSTI)
1992-02-19
DIF3D solves multigroup diffusion theory eigenvalue, adjoint, fixed source, and criticality (concentration, buckling, and dimension search) problems in 1, 2, and 3-space dimensions for orthogonal (rectangular or cylindrical), triangular, and hexagonal geometries. Anisotropic diffusion theory coefficients are permitted. Flux and power density maps by mesh cell and regionwise balance integrals are provided. Although primarily designed for fast reactor problems, upscattering and internal black boundary conditions are also treated.
Fracture-Flow-Enhanced Solute Diffusion into Fractured Rock
Wu, Yu-Shu; Ye, Ming; Sudicky, E.A.
2007-12-15
We propose a new conceptual model of fracture-flow-enhanced matrix diffusion, which correlates with fracture-flow velocity, i.e., matrix diffusion enhancement induced by rapid fluid flow within fractures. According to the boundary-layer or film theory, fracture flow enhanced matrix diffusion may dominate mass-transfer processes at fracture-matrix interfaces, because rapid flow along fractures results in large velocity and concentration gradients at and near fracture-matrix interfaces, enhancing matrix diffusion at matrix surfaces. In this paper, we present a new formulation of the conceptual model for enhanced fracture-matrix diffusion, and its implementation is discussed using existing analytical solutions and numerical models. In addition, we use the enhanced matrix diffusion concept to analyze laboratory experimental results from nonreactive and reactive tracer breakthrough tests, in an effort to validate the new conceptual model.
Gan, Yixiang; Kamlah, Marc
2008-07-01
In this investigation, a thermo-mechanical model of pebble beds is adopted and developed based on experiments by Dr. Reimann at Forschungszentrum Karlsruhe (FZK). The framework of the present material model is composed of a non-linear elastic law, the Drucker-Prager-Cap theory, and a modified creep law. Furthermore, the volumetric inelastic strain dependent thermal conductivity of beryllium pebble beds is taken into account and full thermo-mechanical coupling is considered. Investigation showed that the Drucker-Prager-Cap model implemented in ABAQUS can not fulfill the requirements of both the prediction of large creep strains and the hardening behaviour caused by creep, which are of importance with respect to the application of pebble beds in fusion blankets. Therefore, UMAT (user defined material's mechanical behaviour) and UMATHT (user defined material's thermal behaviour) routines are used to re-implement the present thermo-mechanical model in ABAQUS. An elastic predictor radial return mapping algorithm is used to solve the non-associated plasticity iteratively, and a proper tangent stiffness matrix is obtained for cost-efficiency in the calculation. An explicit creep mechanism is adopted for the prediction of time-dependent behaviour in order to represent large creep strains in high temperature. Finally, the thermo-mechanical interactions are implemented in a UMATHT routine for the coupled analysis. The oedometric compression tests and creep tests of pebble beds at different temperatures are simulated with the help of the present UMAT and UMATHT routines, and the comparison between the simulation and the experiments is made. (authors)
Mathematical and Numerical Analyses of Peridynamics for Multiscale Materials Modeling
Gunzburger, Max
2015-02-17
We have treated the modeling, analysis, numerical analysis, and algorithmic development for nonlocal models of diffusion and mechanics. Variational formulations were developed and finite element methods were developed based on those formulations for both steady state and time dependent problems. Obstacle problems and optimization problems for the nonlocal models were also treated and connections made with fractional derivative models.
Zhang, Minghua; Bretherton, Christopher S.; Blossey, Peter; Austin, Phillip A.; Bacmeister, J.; Bony, Sandrine; Brient, Florent; Cheedela, Suvarchal K.; Cheng, Anning; Del Genio, Anthony D.; De Roode, Stephan R.; Endo , Satoshi; Franklin, Charmaine N.; Golaz, Jean-Christophe; Hannay, Cecile; Heus, Thijs; Isotta, Francesco A.; Jean-Louis, Dufresne; Kang, In-Sik; Kawai, Hideaki; Koehler, M.; Larson, Vincent E.; Liu, Yangang; Lock, Adrian; Lohmann, U.; Khairoutdinov, Marat; Molod, Andrea M.; Neggers, Roel; Rasch, Philip J.; Sandu, Irina; Senkbeil, Ryan; Siebesma, A. P.; Siegenthaler-Le Drian, Colombe; Stevens, Bjorn; Suarez, Max; Xu, Kuan-Man; Von Salzen, Knut; Webb, Mark; Wolf, Audrey; Zhao, M.
2013-12-26
Large Eddy Models (LES) and Single Column Models (SCM) are used in a surrogate climate change 101 to investigate the physical mechanism of low cloud feedbacks in climate models. Enhanced surface-102 driven boundary layer turbulence and shallow convection in a warmer climate are found to be 103 dominant mechanisms in SCMs.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Bouskill, N. J.; Riley, W. J.; Tang, J. Y.
2014-12-11
Accurate representation of ecosystem processes in land models is crucial for reducing predictive uncertainty in energy and greenhouse gas feedbacks with the climate. Here we describe an observational and modeling meta-analysis approach to benchmark land models, and apply the method to the land model CLM4.5 with two versions of belowground biogeochemistry. We focused our analysis on the aboveground and belowground responses to warming and nitrogen addition in high-latitude ecosystems, and identified absent or poorly parameterized mechanisms in CLM4.5. While the two model versions predicted similar soil carbon stock trajectories following both warming and nitrogen addition, other predicted variables (e.g., belowgroundmore » respiration) differed from observations in both magnitude and direction, indicating that CLM4.5 has inadequate underlying mechanisms for representing high-latitude ecosystems. On the basis of observational synthesis, we attribute the model–observation differences to missing representations of microbial dynamics, aboveground and belowground coupling, and nutrient cycling, and we use the observational meta-analysis to discuss potential approaches to improving the current models. However, we also urge caution concerning the selection of data sets and experiments for meta-analysis. For example, the concentrations of nitrogen applied in the synthesized field experiments (average = 72 kg ha-1 yr-1) are many times higher than projected soil nitrogen concentrations (from nitrogen deposition and release during mineralization), which precludes a rigorous evaluation of the model responses to likely nitrogen perturbations. Overall, we demonstrate that elucidating ecological mechanisms via meta-analysis can identify deficiencies in ecosystem models and empirical experiments.« less
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Bouskill, N. J.; Riley, W. J.; Tang, J.
2014-08-18
Accurate representation of ecosystem processes in land models is crucial for reducing predictive uncertainty in energy and greenhouse gas feedbacks with the atmosphere. Here we describe an observational and modeling meta-analysis approach to benchmark land models, and apply the method to the land model CLM4.5 with two versions of belowground biogeochemistry. We focused our analysis on the above and belowground high-latitude ecosystem responses to warming and nitrogen addition, and identified mechanisms absent, or poorly parameterized in CLM4.5. While the two model versions predicted similar trajectories for soil carbon stocks following both types of perturbation, other variables (e.g., belowground respiration) differedmore » from the observations in both magnitude and direction, indicating the underlying mechanisms are inadequate for representing high-latitude ecosystems. The observational synthesis attribute these differences to missing representations of microbial dynamics, characterization of above and belowground functional processes, and nutrient competition. We use the observational meta-analyses to discuss potential approaches to improving the current models (e.g., the inclusion of dynamic vegetation or different microbial functional guilds), however, we also raise a cautionary note on the selection of data sets and experiments to be included in a meta-analysis. For example, the concentrations of nitrogen applied in the synthesized field experiments (average =72 kg ha-1 yr-1) are many times higher than projected soil nitrogen concentrations (from nitrogen deposition and release during mineralization), which preclude a rigorous evaluation of the model responses to nitrogen perturbation. Overall, we demonstrate here that elucidating ecological mechanisms via meta-analysis can identify deficiencies in both ecosystem models and empirical experiments.« less
Villanueva, Joshua; Huang, Qian; Sirbuly, Donald J.
2014-09-14
Mechanical characterization is important for understanding small-scale systems and developing devices, particularly at the interface of biology, medicine, and nanotechnology. Yet, monitoring sub-surface forces is challenging with current technologies like atomic force microscopes (AFMs) or optical tweezers due to their probe sizes and sophisticated feedback mechanisms. An alternative transducer design relying on the indentation mechanics of a compressible thin polymer would be an ideal system for more compact and versatile probes, facilitating measurements in situ or in vivo. However, application-specific tuning of a polymer's mechanical properties can be burdensome via experimental optimization. Therefore, efficient transducer design requires a fundamental understanding of how synthetic parameters such as the molecular weight and grafting density influence the bulk material properties that determine the force response. In this work, we apply molecular-level polymer scaling laws to a first order elastic foundation model, relating the conformational state of individual polymer chains to the macroscopic compression of thin film systems. A parameter sweep analysis was conducted to observe predicted model trends under various system conditions and to understand how nano-structural elements influence the material stiffness. We validate the model by comparing predicted force profiles to experimental AFM curves for a real polymer system and show that it has reasonable predictive power for initial estimates of the force response, displaying excellent agreement with experimental force curves. We also present an analysis of the force sensitivity of an example transducer system to demonstrate identification of synthetic protocols based on desired mechanical properties. These results highlight the usefulness of this simple model as an aid for the design of a new class of compact and tunable nanomechanical force transducers.
Bradonjic, Milan
2009-01-01
In this paper we study reputation mechanisms, and show how the notion of reputation can help us in building truthful online auction mechanisms. From the mechanism design prospective, we derive the conditions on and design a truthful online auction mechanism. Moreover, in the case when some agents may lay or cannot have the real knowledge about the other agents reputations, we derive the resolution of the auction, such that the mechanism is truthful. Consequently, we move forward to the optimal one-gambler/one-seller problem, and explain how that problem is refinement of the previously discussed online auction design in the presence of reputation mechanism. In the setting of the optimal one-gambler problem, we naturally rise and solve the specific question: What is an agent's optimal strategy, in order to maximize his revenue? We would like to stress that our analysis goes beyond the scope, which game theory usually discusses under the notion of reputation. We model one-player games, by introducing a new parameter (reputation), which helps us in predicting the agent's behavior, in real-world situations, such as, behavior of a gambler, real-estate dealer, etc.
Gangwer, T
1980-01-01
A mechanism for coal liquefaction, based on the concept of thermal cleavage-hydrogen capping donor complexes, is proposed and the quantitative agreement between the derived rate laws and the kinetic data obtained from fifteen publications is presented. The mechanism provides rate laws which describe the preasphaltene, asphaltene, oil and gas time/yield curves for the coal liquefaction process. A simplistic dissolution model is presented and used to relate the proposed mechanism to the experimentally observed products. Based on the quality of the mechanistic fit to the reported coal liquefaction systems, which cover a diverse range of reaction conditions, coal types and donor solvent compositions, it is proposed that the donor solvent/thermal bond cleavage/hydrogen capping mechanism provides a good, quantitative description of the rate limiting process. Interpretation of the rate constant/temperature dependencies in terms of transition state theory indicates formation of the activated complex can involve either physically or chemically controlled steps. A uniform free energy of activation of 52 kcal was found for the diverse liquefaction systems indicating a common transition state describes the reactions. Thus the proposed mechanism unifies the diverse liquefaction kinetic data by using a set of uniform reaction sequences, which have a common transition state, to describe the conversion chemistry. The mechanism thereby creates a common base for intercomparison, interpretation and evaluation of coal conversion for the broad range of processes currently being investigated in the liquefaction field.
FLAMMABLE GAS DIFFUSION THROUGH SINGLE SHELL TANK (SST) DOMES
MEACHAM, J.E.
2003-11-10
This report quantified potential hydrogen diffusion through Hanford Site Single-Shell tank (SST) domes if the SSTs were hypothetically sealed airtight. Results showed that diffusion would keep headspace flammable gas concentrations below the lower flammability limit in the 241-AX and 241-SX SST. The purpose of this document is to quantify the amount of hydrogen that could diffuse through the domes of the SSTs if they were hypothetically sealed airtight. Diffusion is assumed to be the only mechanism available to reduce flammable gas concentrations. The scope of this report is limited to the 149 SSTs.
Apparatus for diffusion separation
Nierenberg, William A.; Pontius, Rex B.
1976-08-10
1. The method of testing the separation efficiency of porous permeable membranes which comprises causing a stream of a gaseous mixture to flow into contact with one face of a finely porous permeable membrane under such conditions that a major fraction of the mixture diffuses through the membrane, maintaining a rectangular cross section of the gaseous stream so flowing past said membrane, continuously recirculating the gas that diffuses through said membrane and continuously withdrawing the gas that does not diffuse through said membrane and maintaining the volume of said recirculating gas constant by continuously introducing into said continuously recirculating gas stream a mass of gas equivalent to that which is continuously withdrawn from said gas stream and comparing the concentrations of the light component in the entering gas, the withdrawn gas and the recirculated gas in order to determine the efficiency of said membrane.
Kronenberg, A.K.; Russell, J.E.; Carter, N.L.; Mazariegos, R.; Ibanez, W.
1993-06-01
Specific goals and accomplishments of this research include: (1) The evaluation of models of salt diaper ascent that involve either power law, dislocation creep as determined experimentally by Horseman et al. (1993) or linear, fluid-assisted creep as reported by Spiers et al. (1988, 1990, 1992). We have compared models assuming these two, experimentally evaluated flow laws and examined the predictions they make regarding diaper incubation periods, ascent velocities, deviatoric stresses and strain rates. (2) The evaluation of the effects of differential loading on the initiation an of salt structures. (3) Examination of the role of basement faults on the initiation and morphologic evolution of salt structures. (4) Evaluation of the mechanical properties of shale as a function of pressure and determination of the nature of its brittle-ductile transition. (5) Evaluation of the mechanical anisotropies of shales with varying concentrations, distributions and preferred orientations of clay. (6) The determination of temperature and ratedependencies of strength for a shale constitutive model that can be used in numerical models that depend on viscous formulations. (7) Determination of the mechanisms of deformation for argillaceous rocks over awide range of conditions. (8) Evaluation of the effects of H{sub 2}O within clay interlayers, as adsorbed surface layers.
Zhang, Chao; Santhanagopalan, Shriram; Sprague, Michael A.; Pesaran, Ahmad A.
2015-07-28
Lithium-ion batteries are currently the state-of-the-art power sources for a variety of applications, from consumer electronic devices to electric-drive vehicles (EDVs). Being an energized component, failure of the battery is an essential concern, which can result in rupture, smoke, fire, or venting. The failure of Lithium-ion batteries can be due to a number of external abusive conditions (impact/crush, overcharge, thermal ramp, etc.) or internal conditions (internal short circuits, excessive heating due to resistance build-up, etc.), of which the mechanical-abuse-induced short circuit is a very practical problem. In order to better understand the behavior of Lithium-ion batteries under mechanical abuse, a coupled modeling methodology encompassing the mechanical, thermal and electrical response has been developed for predicting short circuit under external crush.
Non-Contact Measurement of Thermal Diffusivity in Ion-Implanted Nuclear Materials
Hofmann, F.; Mason, D. R.; Eliason, J. K.; Maznev, A. A.; Nelson, K. A.; Dudarev, S. L.
2015-11-03
Knowledge of mechanical and physical property evolution due to irradiation damage is essential for the development of future fission and fusion reactors. Ion-irradiation provides an excellent proxy for studying irradiation damage, allowing high damage doses without sample activation. Limited ion-penetration-depth means that only few-micron-thick damaged layers are produced. Substantial effort has been devoted to probing the mechanical properties of these thin implanted layers. Yet, whilst key to reactor design, their thermal transport properties remain largely unexplored due to a lack of suitable measurement techniques. Here we demonstrate non-contact thermal diffusivity measurements in ion-implanted tungsten for nuclear fusion armour. Alloying with transmutation elements and the interaction of retained gas with implantation-induced defects both lead to dramatic reductions in thermal diffusivity. These changes are well captured by our modelling approaches. Our observations have important implications for the design of future fusion power plants.
Non-Contact Measurement of Thermal Diffusivity in Ion-Implanted Nuclear Materials
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Hofmann, F.; Mason, D. R.; Eliason, J. K.; Maznev, A. A.; Nelson, K. A.; Dudarev, S. L.
2015-11-03
Knowledge of mechanical and physical property evolution due to irradiation damage is essential for the development of future fission and fusion reactors. Ion-irradiation provides an excellent proxy for studying irradiation damage, allowing high damage doses without sample activation. Limited ion-penetration-depth means that only few-micron-thick damaged layers are produced. Substantial effort has been devoted to probing the mechanical properties of these thin implanted layers. Yet, whilst key to reactor design, their thermal transport properties remain largely unexplored due to a lack of suitable measurement techniques. Here we demonstrate non-contact thermal diffusivity measurements in ion-implanted tungsten for nuclear fusion armour. Alloying withmore » transmutation elements and the interaction of retained gas with implantation-induced defects both lead to dramatic reductions in thermal diffusivity. These changes are well captured by our modelling approaches. Our observations have important implications for the design of future fusion power plants.« less
Wang, Chi-Jen
2013-01-01
In this thesis, we analyze both the spatiotemporal behavior of: (A) non-linear “reaction” models utilizing (discrete) reaction-diffusion equations; and (B) spatial transport problems on surfaces and in nanopores utilizing the relevant (continuum) diffusion or Fokker-Planck equations. Thus, there are some common themes in these studies, as they all involve partial differential equations or their discrete analogues which incorporate a description of diffusion-type processes. However, there are also some qualitative differences, as shall be discussed below.
Office of Energy Efficiency and Renewable Energy (EERE)
Presentation given by [company name] at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about coupled hierarchical models...
Diffusion Bonding Characterization
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Diffusion Bonding Characterization - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Energy Defense Waste Management Programs
Logue, J. M.; Turner, W. J.N.; Walker, I. S.; Singer, B. C.
2015-07-01
Changing the air exchange rate of a home (the sum of the infiltration and mechanical ventilation airflow rates) affects the annual thermal conditioning energy. Large-scale changes to air exchange rates of the housing stock can significantly alter the residential sector’s energy consumption. However, the complexity of existing residential energy models is a barrier to the accurate quantification of the impact of policy changes on a state or national level.
Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)
Coupling of Mechanical Behavior of Cell Components to Electrochemical-Thermal Models for Computer- Aided Engineering of Batteries under Abuse P.I.: Ahmad Pesaran Team: Tomasz Wierzbicki and Elham Sahraei (MIT) Genong Li and Lewis Collins (ANSYS) M. Sprague, G.H. Kim and S. Santhangopalan (NREL) June 17, 2014 This presentation does not contain any proprietary, confidential, or otherwise restricted information. Project ID: ES199 NREL/PR-5400-61885 2 Overview * Project Start: October 2013 * Project
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Anand, M.; Rajagopal, K.; Rajagopal, K. R.
2003-01-01
Multiple interacting mechanisms control the formation and dissolution of clots to maintain blood in a state of delicate balance. In addition to a myriad of biochemical reactions, rheological factors also play a crucial role in modulating the response of blood to external stimuli. To date, a comprehensive model for clot formation and dissolution, that takes into account the biochemical, medical and rheological factors, has not been put into place, the existing models emphasizing either one or the other of the factors. In this paper, after discussing the various biochemical, physiologic and rheological factors at some length, we develop a modelmore » for clot formation and dissolution that incorporates many of the relevant crucial factors that have a bearing on the problem. The model, though just a first step towards understanding a complex phenomenon, goes further than previous models in integrating the biochemical, physiologic and rheological factors that come into play.« less
Pesaran, Ahmad; Zhang, Chao; Kim, Gi-heon; Santhanagopalan, Shriram
2015-06-10
The physical and chemical phenomena occurring in a battery are many and complex and in many different scales. Without a better knowledge of the interplay among the multi-physics occurring across the varied scales, it is very challenging and time consuming to design long-lasting, high-performing, safe, affordable large battery systems, enabling electrification of the vehicles and modernization of the grid. The National Renewable Energy Laboratory, a U.S. Department of Energy laboratory, has been developing thermal and electrochemical models for cells and battery packs. Working with software producers, carmakers, and battery developers, computer-aided engineering tools have been developed that can accelerate the electrochemical and thermal design of batteries, reducing time to develop and optimize them and thus reducing the cost of the system. In the past couple of years, we initiated a project to model the mechanical response of batteries to stress, strain, fracture, deformation, puncture, and crush and then link them to electrochemical and thermal models to predict the response of a battery. This modeling is particularly important for understanding the physics and processes that happen in a battery during a crush-inducing vehicle crash. In this paper, we provide an overview of electrochemical-thermal-mechanical models for battery system understanding and designing.
Cleavage Fracture Modeling of Pressure Vessels under Transient Thermo-Mechanical Loading
Qian, Xudong; Dodds, Robert; Yin, Shengjun; Bass, Bennett Richard
2008-02-01
The next generation of fracture assessment procedures for nuclear reactor pressure vessels (RPVs) will combine nonlinear analyses of crack-front response with stochastic treatments of crack size, shape, orientation, location, material properties and thermal-pressure transients. The projected computational demands needed to support stochastic approaches with detailed 3-D, nonlinear stress analyses of vessels containing defects appear well beyond current and near-term capabilities. In the interim, 2-D models become appealing to approximate certain classes of critical flaws in RPVs, and have computational demands within reach for stochastic frameworks. The present work focuses on the capability of 2-D models to provide values for the Weibull stress fracture parameter with accuracy comparable to those from very detailed 3-D models. Weibull stress approaches provide one route to connect nonlinear vessel response with fracture toughness values measured using small laboratory specimens. The embedded axial flaw located in the RPV wall near the cladding-vessel interface emerges from current linear-elastic, stochastic investigations as a critical contributor to the conditional probability of initiation. Three different types of 2-D models reflecting this configuration are subjected to a thermal-pressure transient characteristic of a critical pressurized thermal shock event. The plane-strain, 2-D models include: the modified boundary layer (MBL) model, the middle tension (M(T)) model, and the 2-D RPV model. The 2-D MBL model provides a high quality estimate for the Weibull stress but only in crack-front regions with a positive T-stress. For crack-front locations with low constraint (T-stress < 0), the M(T) specimen provides very accurate Weibull stress values but only for pressure load acting alone on the RPV. For RPVs under a combined thermal-pressure transient, Weibull stresses computed from the 2-D RPV model demonstrate close agreement with those computed from the
Hydrogen trapping, diffusion, and recombination in austenitic stainless steels
Langley, R.A.
1984-01-01
Trapping, diffusion, and recombination of hydrogen in austenitic stainless steels are reviewed. It is suggested that since all of these processes are strongly interdependent and since the measured recombination rates are found to vary four orders of magnitude at any temperature, the data analysis techniques used to date are insufficient. A two-region diffusion model with surface recombination is proposed in which the surface layer is characterized by a smaller diffusion coefficient than the bulk.
Modeling and Field Results from Seismic Stimulation
Majer, E.; Pride, S.; Lo, W.; Daley, T.; Nakagawa, Seiji; Sposito, Garrison; Roberts, P.
2006-05-30
Modeling the effect of seismic stimulation employing Maxwell-Boltzmann theory shows that the important component of stimulation is mechanical rather than fluid pressure effects. Modeling using Biot theory (two phases) shows that the pressure effects diffuse too quickly to be of practical significance. Field data from actual stimulation will be shown to compare to theory.
Burnham, A K; Gee, R; Maiti, A; Qiu, R; Rajasekar, P; Weeks, B; Zepeda-Ruiz, L
2005-11-03
Experimental measurements suggest that pentaerythritoltetranitrate (PETN) undergoes changes at the molecular level that cause macroscopic changes in the overall PETN powder characteristics over time. These changes have been attributed to the high molecular mobility of PETN, but the underlying mechanism(s) responsible for this redistribution are still uncertain. Two basic approaches have been implemented in the past year to provide insight into the nature of these underlying mechanisms. The first approach is of an experimental nature, utilizing both AFM and evaporation measurements, which address both surface mobility and evaporation. These data include AFM measurements performed at LLNL and evaporation rate measurements performed at Texas Tech. These results are compared to earlier vapor pressure measurements performed at SNL, and estimates of recrystallization time frames are given. The second approach utilizes first-principle calculations and simulations that will be used to compare directly to those experimental quantities measured. We are developing an accurate intermolecular potential for PETN, which via kinetic Monte Carlo (KMC) simulations would mimic real crystallite shapes. Once the basic theory is in place for the growth of single crystallites, we will be in a position to investigate realistic grain coarsening phenomena in multi-crystallite simulations. This will also enable us to study how to control the morphological evolution, e.g., through thermal cycling, or through the action of custom additives and impurities.
Logue, Jennifer M.; Turner, William J. N.; Walker, Iain S.; Singer, Brett C.
2015-01-19
Changing the air exchange rate of a home (the sum of the infiltration and mechanical ventilation airflow rates) affects the annual thermal conditioning energy. Large-scale changes to air exchange rates of the housing stock can significantly alter the residential sector's energy consumption. However, the complexity of existing residential energy models is a barrier to the accurate quantification of the impact of policy changes on a state or national level. The Incremental Ventilation Energy (IVE) model developed in this study combines the output of simple air exchange models with a limited set of housing characteristics to estimate the associated change in energy demand of homes. The IVE model was designed specifically to enable modellers to use existing databases of housing characteristics to determine the impact of ventilation policy change on a population scale. The IVE model estimates of energy change when applied to US homes with limited parameterisation are shown to be comparable to the estimates of a well-validated, complex residential energy model.
Particle-scale CO2 adsorption kinetics modeling considering three reaction mechanisms
Suh, Dong-Myung; Sun, Xin
2013-09-01
In the presence of water (H2O), dry and wet adsorptions of carbon dioxide (CO2) and physical adsorption of H2O happen concurrently in a sorbent particle. The three reactions depend on each other and have a complicated, but important, effect on CO2 capturing via a solid sorbent. In this study, transport phenomena in the sorbent were modeled, including the tree reactions, and a numerical solving procedure for the model also was explained. The reaction variable distribution in the sorbent and their average values were calculated, and simulation results were compared with experimental data to validate the proposed model. Some differences, caused by thermodynamic parameters, were observed between them. However, the developed model reasonably simulated the adsorption behaviors of a sorbent. The weight gained by each adsorbed species, CO2 and H2O, is difficult to determine experimentally. It is known that more CO2 can be captured in the presence of water. Still, it is not yet known quantitatively how much more CO2 the sorbent can capture, nor is it known how much dry and wet adsorptions separately account for CO2 capture. This study addresses those questions by modeling CO2 adsorption in a particle and simulating the adsorption process using the model. As adsorption temperature changed into several values, the adsorbed amount of each species was calculated. The captured CO2 in the sorbent particle was compared quantitatively between dry and wet conditions. As the adsorption temperature decreased, wet adsorption increased. However, dry adsorption was reduced.
Jung, Yong-Woon; Mascagni, Michael
2014-09-28
We developed a model describing the structure and contractile mechanism of the actomyosin ring in fission yeast, Schizosaccharomyces pombe. The proposed ring includes actin, myosin, and α-actinin, and is organized into a structure similar to that of muscle sarcomeres. This structure justifies the use of the sliding-filament mechanism developed by Huxley and Hill, but it is probably less organized relative to that of muscle sarcomeres. Ring contraction tension was generated via the same fundamental mechanism used to generate muscle tension, but some physicochemical parameters were adjusted to be consistent with the proposed ring structure. Simulations allowed an estimate of ring constriction tension that reproduced the observed ring constriction velocity using a physiologically possible, self-consistent set of parameters. Proposed molecular-level properties responsible for the thousand-fold slower constriction velocity of the ring relative to that of muscle sarcomeres include fewer myosin molecules involved, a less organized contractile configuration, a low α-actinin concentration, and a high resistance membrane tension. Ring constriction velocity is demonstrated as an exponential function of time despite a near linear appearance. We proposed a hypothesis to explain why excess myosin heads inhibit constriction velocity rather than enhance it. The model revealed how myosin concentration and elastic resistance tension are balanced during cytokinesis in S. pombe.
Modeling and laboratory investigations of microbial oil recovery mechanisms in porous media
Chang, M.M.; Bryant, R.S.; Stepp, A.K.; Bertus, K.M.
1992-12-01
Simulation and experimental results on the transport of microbes and nutrients in one-dimensional cores are presented, and the development of a three-dimensional, three-phase, multiple-component numerical model to describe the microbial transport and oil recovery in porous media is described. The change of rock`s wettability and associated relative permeability values after microbial treatments were accounted for in the model for additional oil recovery. Porosity and permeability reductions due to cell clogging have been considered and the production of gas by microbial metabolism has been incorporated. Governing equations for microbial and nutrient transport are coupled with continuity and flow equations under conditions appropriate for a black oil reservoir. The computer simulator has been used to determine the effects of various transport parameters on microbial transport phenomena. The model can accurately describe the observed transport of microbes, nutrients, and metabolites in coreflooding experiments. Input parameters are determined by matching laboratory experimental results. The model can be used to predict the propagation of microbes and nutrients in a model reservoir and to optimize injection strategies. Optimization of injection strategy results in increased oil recovery due to improvements in sweep efficiency. Field-scale numerical simulation studies using data from relative permeability experiments indicated that microbial treatment could improve oil recovery over waterflooding alone. This report addresses the work conducted under project BE3 of the FY92 annual plan.
Modeling and laboratory investigations of microbial oil recovery mechanisms in porous media
Chang, M.M.; Bryant, R.S.; Stepp, A.K.; Bertus, K.M.
1992-12-01
Simulation and experimental results on the transport of microbes and nutrients in one-dimensional cores are presented, and the development of a three-dimensional, three-phase, multiple-component numerical model to describe the microbial transport and oil recovery in porous media is described. The change of rock's wettability and associated relative permeability values after microbial treatments were accounted for in the model for additional oil recovery. Porosity and permeability reductions due to cell clogging have been considered and the production of gas by microbial metabolism has been incorporated. Governing equations for microbial and nutrient transport are coupled with continuity and flow equations under conditions appropriate for a black oil reservoir. The computer simulator has been used to determine the effects of various transport parameters on microbial transport phenomena. The model can accurately describe the observed transport of microbes, nutrients, and metabolites in coreflooding experiments. Input parameters are determined by matching laboratory experimental results. The model can be used to predict the propagation of microbes and nutrients in a model reservoir and to optimize injection strategies. Optimization of injection strategy results in increased oil recovery due to improvements in sweep efficiency. Field-scale numerical simulation studies using data from relative permeability experiments indicated that microbial treatment could improve oil recovery over waterflooding alone. This report addresses the work conducted under project BE3 of the FY92 annual plan.
Broader source: Energy.gov [DOE]
Project objectives: Develop a general framework for effective flow of water, steam and heat in in porous and fractured geothermal formations. Develop a computational module for handling coupled effects of pressure, temperature, and induced rock deformations. Develop a reliable model of heat transfer and fluid flow in fractured rocks.
Extracting the diffusion tensor from molecular dynamics simulation with Milestoning
Mugnai, Mauro L.; Elber, Ron
2015-01-07
We propose an algorithm to extract the diffusion tensor from Molecular Dynamics simulations with Milestoning. A Kramers-Moyal expansion of a discrete master equation, which is the Markovian limit of the Milestoning theory, determines the diffusion tensor. To test the algorithm, we analyze overdamped Langevin trajectories and recover a multidimensional Fokker-Planck equation. The recovery process determines the flux through a mesh and estimates local kinetic parameters. Rate coefficients are converted to the derivatives of the potential of mean force and to coordinate dependent diffusion tensor. We illustrate the computation on simple models and on an atomically detailed system—the diffusion along the backbone torsions of a solvated alanine dipeptide.
Laser activated diffuse discharge switch (Patent) | DOEPatents
Office of Scientific and Technical Information (OSTI)
Laser activated diffuse discharge switch Title: Laser activated diffuse discharge switch The invention is a gas mixture for a diffuse discharge switch which is capable of changing ...
A quantum mechanical model for the relationship between stock price and stock ownership
Cotfas, Liviu-Adrian
2012-11-01
The trade of a fixed stock can be regarded as the basic process that measures its momentary price. The stock price is exactly known only at the time of sale when the stock is between traders, that is, only in the case when the owner is unknown. We show that the stock price can be better described by a function indicating at any moment of time the probabilities for the possible values of price if a transaction takes place. This more general description contains partial information on the stock price, but it also contains partial information on the stock owner. By following the analogy with quantum mechanics, we assume that the time evolution of the function describing the stock price can be described by a Schroedinger type equation.
Hu, Dan; Wu, Chun-qi; Li, Ze-jun; Liu, Yue; Fan, Xing; Wang, Quan-jun; Ding, Ri-gao
2015-04-15
Objective: To characterize the mechanism of action of thiazolidinedione (TZD)-induced liver mitochondrial toxicity caused by troglitazone, rosiglitazone, and pioglitazone in HepaRG cells. Methods: Human hepatoma cells (HepaRG) were treated with troglitazone, rosiglitazone, or pioglitazone (12.5, 25, and 50 μM) for 48 h. The Seahorse Biosciences XF24 Flux Analyzer was used to measure mitochondrial oxygen consumption. The effect of TZDs on reactive oxygen species (ROS) and mitochondrial membrane potential (MMP) were detected by flow cytometry. The mitochondrial ultrastructure of HepaRG cells was observed under a transmission electrical microscope (TEM). mtDNA content was evaluated by real-time PCR, and ATP content and mitochondrial respiratory chain (MRC) complex I, II, III, IV activity were measured via chemiluminescence. Results were considered statistically significant at p < 0.05. Results: Among the three drugs, troglitazone exhibited the highest potency, followed by rosiglitazone, and then pioglitazone. The TZDs caused varying degrees of mitochondrial respiratory function disorders including decreases in oxygen consumption, MRC activity, and ATP level, and an elevation in ROS level. TZD treatment resulted in mtDNA content decline, reduction in MMP, and alterations of mitochondrial structure. Conclusion: All investigated TZDs show a certain degree of mitochondrial toxicity, with troglitazone exhibiting the highest potency. The underlying mechanism of TZD-induced hepatotoxicity may be associated with alterations in mitochondrial respiratory function disorders, oxidative stress, and changes in membrane permeability. These parameters may be used early in drug development to further optimize risk:benefit profiles. - Highlights: • We compared three TZD mitochondrial toxicity characteristics in HepaRG cells. • TZD induced respiratory disorders and mitochondrial structural damage. • Mitochondrial toxicity evaluation presents guidance value for hepatotoxicity.
Melanin, a promising radioprotector: Mechanisms of actions in a mice model
Kunwar, A.; Adhikary, B.; Jayakumar, S.; Barik, A.; Chattopadhyay, S.; Raghukumar, S.; Priyadarsini, K.I.
2012-10-15
The radioprotective effect of extracellular melanin, a naturally occurring pigment, isolated from the fungus Gliocephalotrichum simplex was examined in BALB/C mice, and the probable mechanism of action was established. At an effective dose of 50 mg/kg body weight, melanin exhibited both prophylactic and mitigative activities, increasing the 30-day survival of mice by 100% and 60%, respectively, after exposure to radiation (7 Gy, whole body irradiation (WBI)). The protective activity of melanin was primarily due to inhibition of radiation-induced hematopoietic damages as evidenced by improvement in spleen parameters such as index, total cellularity, endogenous colony forming units, and maintenance of circulatory white blood cells and platelet counts. Melanin also reversed the radiation-induced decrease in ERK phosphorylation in splenic tissue, which may be the key feature in its radioprotective action. Additionally, our results indicated that the sustained activation of AKT, JNK and P38 proteins in splenic tissue of melanin pre-treated group may also play a secondary role. This was also supported by the fact that melanin could prevent apoptosis in splenic tissue by decreasing BAX/Bcl-XL ratio, and increasing the expressions of the proliferation markers (PCNA and Cyclin D1), compared to the radiation control group. Melanin also reduced the oxidative stress in hepatic tissue and abrogated immune imbalance by reducing the production of pro-inflammatory cytokines (IL6 and TNF?). In conclusion, our results confirmed that fungal melanin is a very effective radioprotector against WBI and the probable mechanisms of radioprotection are due to modulation in pro-survival (ERK) signaling, prevention of oxidative stress and immunomodulation. -- Highlights: ? Melanin showed promising radioprotection under pre and post irradiation condition. ? Melanin protects the hematopoietic system from radiation induced damage. ? Melanin modulates pro-survival pathways, immune system and
Diffusion and particle production in relativistic systems
Wolschin, Georg
2008-08-29
The short parton production phase in high-energy heavy-ion collisions is treated analytically as a nonlinear diffusion process. The initial buildup of the rapidity density distributions of produced charged hadrons within {tau}{sub p}{approx_equal}0.25 fm/c occurs in three sources during the colored partonic phase. In a two-step approach, the subsequent diffusion in pseudorapidity space during the interaction time of {tau}{sub int}{approx_equal}7-10 fm/c (mean duration of the collision) is essentially linear as expressed in the Relativistic Diffusion Model (RDM) which yields excellent agreement with the data at RHIC energies, and allows for predictions at LHC energies. Results for d+Au are discussed in detail.
Chapter 8: Pyrolysis Mechanisms of Lignin Model Compounds Using a Heated Micro-Reactor
Robichaud, David J.; Nimlos, Mark R.; Ellison, G. Barney
2015-10-03
Lignin is an important component of biomass, and the decomposition of its thermal deconstruction products is important in pyrolysis and gasification. In this chapter, we investigate the unimolecular pyrolysis chemistry through the use of singly and doubly substituted benzene molecules that are model compounds representative of lignin and its primary pyrolysis products. These model compounds are decomposed in a heated micro-reactor, and the products, including radicals and unstable intermediates, are measured using photoionization mass spectrometry and matrix isolation infrared spectroscopy. We show that the unimolecular chemistry can yield insight into the initial decomposition of these species. At pyrolysis and gasification severities, singly substituted benzenes typically undergo bond scission and elimination reactions to form radicals. Some require radical-driven chain reactions. For doubly substituted benzenes, proximity effects of the substituents can change the reaction pathways.
Nguyen, Ba Nghiep; Kunc, Vlastimil; Jin, Xiaoshi; Tucker III, Charles L.; Costa, Franco
2013-12-18
This article illustrates the predictive capabilities for long-fiber thermoplastic (LFT) composites that first simulate the injection molding of LFT structures by Autodesk Simulation Moldflow Insight (ASMI) to accurately predict fiber orientation and length distributions in these structures. After validating fiber orientation and length predictions against the experimental data, the predicted results are used by ASMI to compute distributions of elastic properties in the molded structures. In addition, local stress-strain responses and damage accumulation under tensile loading are predicted by an elastic-plastic damage model of EMTA-NLA, a nonlinear analysis tool implemented in ABAQUS via user-subroutines using an incremental Eshelby-Mori-Tanaka approach. Predicted stress-strain responses up to failure and damage accumulations are compared to the experimental results to validate the model.
Sun, WaiChing; Chen, Qiushi; Ostien, Jakob T.
2013-11-22
A stabilized enhanced strain finite element procedure for poromechanics is fully integrated with an elasto-plastic cap model to simulate the hydro-mechanical interactions of fluid-infiltrating porous rocks with associative and non-associative plastic flow. We present a quantitative analysis on how macroscopic plastic volumetric response caused by pore collapse and grain rearrangement affects the seepage of pore fluid, and vice versa. Results of finite element simulations imply that the dissipation of excess pore pressure may significantly affect the stress path and thus alter the volumetric plastic responses.
HINDERED DIFFUSION OF COAL LIQUIDS
Theodore T. Tsotsis; Muhammad Sahimi; Ian A. Webster
1996-01-01
It was the purpose of the project described here to carry out careful and detailed investigations of petroleum and coal asphaltene transport through model porous systems under a broad range of temperature conditions. The experimental studies were to be coupled with detailed, in-depth statistical and molecular dynamics models intended to provide a fundamental understanding of the overall transport mechanisms and a more accurate concept of the asphaltene structure. The following discussion describes some of our accomplishments.
Skinner, F. K.; Department of Medicine , University of Toronto, 200 Elizabeth Street, Toronto, Ontario M5G 2C4; Department of Physiology, University of Toronto Medical Sciences Building, 3rd Floor, 1 King's College Circle, Toronto, Ontario M5S 1A8 ; Ferguson, K. A.; Department of Physiology, University of Toronto Medical Sciences Building, 3rd Floor, 1 King's College Circle, Toronto, Ontario M5S 1A8
2013-12-15
There is an undisputed need and requirement for theoretical and computational studies in Neuroscience today. Furthermore, it is clear that oscillatory dynamical output from brain networks is representative of various behavioural states, and it is becoming clear that one could consider these outputs as measures of normal and pathological brain states. Although mathematical modeling of oscillatory dynamics in the context of neurological disease exists, it is a highly challenging endeavour because of the many levels of organization in the nervous system. This challenge is coupled with the increasing knowledge of cellular specificity and network dysfunction that is associated with disease. Recently, whole hippocampus in vitro preparations from control animals have been shown to spontaneously express oscillatory activities. In addition, when using preparations derived from animal models of disease, these activities show particular alterations. These preparations present an opportunity to address challenges involved with using models to gain insight because of easier access to simultaneous cellular and network measurements, and pharmacological modulations. We propose that by developing and using models with direct links to experiment at multiple levels, which at least include cellular and microcircuit, a cycling can be set up and used to help us determine critical mechanisms underlying neurological disease. We illustrate our proposal using our previously developed inhibitory network models in the context of these whole hippocampus preparations and show the importance of having direct links at multiple levels.
Diffusive and quantum effects of water properties in different states of matter
Yeh, Kuan-Yu; Huang, Shao-Nung; Chen, Li-Jen E-mail: stlin@ntu.edu.tw; Lin, Shiang-Tai E-mail: stlin@ntu.edu.tw
2014-07-28
The enthalpy, entropy, and free energy of water are important physical quantities for understanding many interesting phenomena in biological systems. However, conventional approaches require different treatments to incorporate quantum and diffusive effects of water in different states of matter. In this work, we demonstrate the use of the two-phase thermodynamic (2PT) model as a unified approach to obtain the properties of water over the whole phase region of water from short (∼20 ps) classical molecular dynamics trajectories. The 2PT model provides an effective way to separate the diffusive modes (gas-like component) from the harmonic vibrational modes (solid-like component) in the vibrational density of states (DoS). Therefore, both diffusive and quantum effect can be properly accounted for water by applying suitable statistical mechanical weighting functions to the DoS components. We applied the 2PT model to systematically examine the enthalpy, entropy, and their temperature dependence of five commonly used rigid water models. The 2PT results are found to be consistent with those obtained from more sophisticated calculations. While the thermodynamic properties determined from different water models are largely similar, the phase boundary determined from the equality of free energy is very sensitive to the small inaccuracy in the values of enthalpy and absolute entropy. The enthalpy, entropy, and diffusivity of water are strongly interrelated, which challenge further improvement of rigid water model via parameter fitting. Our results show that the 2PT is an efficient method for studying the properties of water under various chemical and biological environments.
Gutierrez, Marte
2013-05-31
Colorado School of Mines conducted research and training in the development and validation of an advanced CO{sub 2} GS (Geological Sequestration) probabilistic simulation and risk assessment model. CO{sub 2} GS simulation and risk assessment is used to develop advanced numerical simulation models of the subsurface to forecast CO2 behavior and transport; optimize site operational practices; ensure site safety; and refine site monitoring, verification, and accounting efforts. As simulation models are refined with new data, the uncertainty surrounding the identified risks decrease, thereby providing more accurate risk assessment. The models considered the full coupling of multiple physical processes (geomechanical and fluid flow) and describe the effects of stochastic hydro-mechanical (H-M) parameters on the modeling of CO{sub 2} flow and transport in fractured porous rocks. Graduate students were involved in the development and validation of the model that can be used to predict the fate, movement, and storage of CO{sub 2} in subsurface formations, and to evaluate the risk of potential leakage to the atmosphere and underground aquifers. The main major contributions from the project include the development of: 1) an improved procedure to rigorously couple the simulations of hydro-thermomechanical (H-M) processes involved in CO{sub 2} GS; 2) models for the hydro-mechanical behavior of fractured porous rocks with random fracture patterns; and 3) probabilistic methods to account for the effects of stochastic fluid flow and geomechanical properties on flow, transport, storage and leakage associated with CO{sub 2} GS. The research project provided the means to educate and train graduate students in the science and technology of CO{sub 2} GS, with a focus on geologic storage. Specifically, the training included the investigation of an advanced CO{sub 2} GS simulation and risk assessment model that can be used to predict the fate, movement, and storage of CO{sub 2} in
Reedy, E. D.; Chambers, Robert S.; Hughes, Lindsey Gloe; Kropka, Jamie Michael; Stavig, Mark E.; Stevens, Mark J.
2015-09-01
The performance and reliability of many mechanical and electrical components depend on the integrity of po lymer - to - solid interfaces . Such interfaces are found in adhesively bonded joints, encapsulated or underfilled electronic modules, protective coatings, and laminates. The work described herein was aimed at improving Sandia's finite element - based capability to predict interfacial crack growth by 1) using a high fidelity nonlinear viscoelastic material model for the adhesive in fracture simulations, and 2) developing and implementing a novel cohesive zone fracture model that generates a mode - mixity dependent toughness as a natural consequence of its formulation (i.e., generates the observed increase in interfacial toughness wi th increasing crack - tip interfacial shear). Furthermore, molecular dynamics simulations were used to study fundamental material/interfa cial physics so as to develop a fuller understanding of the connection between molecular structure and failure . Also reported are test results that quantify how joint strength and interfacial toughness vary with temperature.
Class of model problems in three-body quantum mechanics that admit exact solutions
Takibayev, N. Zh.
2008-03-15
An approach to solving scattering problems in three-body systems for cases where the mass of one of the particles is extremely small in relation to the masses of the other two particles and where the pair potentials of interaction between the particles involved are separable is developed. Exact analytic solutions to such model problems are found for the scattering of a light particle on two fixed centers and on two interacting heavy particles. It is shown that new resonances and a dynamical resonance enhancement may appear in a three-body system.
Knott, Michael [Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW (United Kingdom)] [Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Best, Robert B., E-mail: robertbe@helix.nih.gov [Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892-0520 (United States)
2014-05-07
Many proteins undergo a conformational transition upon binding to their cognate binding partner, with intrinsically disordered proteins (IDPs) providing an extreme example in which a folding transition occurs. However, it is often not clear whether this occurs via an induced fit or conformational selection mechanism, or via some intermediate scenario. In the first case, transient encounters with the binding partner favour transitions to the bound structure before the two proteins dissociate, while in the second the bound structure must be selected from a subset of unbound structures which are in the correct state for binding, because transient encounters of the incorrect conformation with the binding partner are most likely to result in dissociation. A particularly interesting situation involves those intrinsically disordered proteins which can bind to different binding partners in different conformations. We have devised a multi-state coarse-grained simulation model which is able to capture the binding of IDPs in alternate conformations, and by applying it to the binding of nuclear coactivator binding domain (NCBD) to either ACTR or IRF-3 we are able to determine the binding mechanism. By all measures, the binding of NCBD to either binding partner appears to occur via an induced fit mechanism. Nonetheless, we also show how a scenario closer to conformational selection could arise by choosing an alternative non-binding structure for NCBD.
Adsorption of small weak organic acids on goethite: Modeling of mechanisms
Filius, J.D.; Hiemstra, T.; Riemsdijk, W.H. Van
1997-11-15
The adsorption of lactate, oxalate, malonate, phthalate, and citrate has been determined experimentally as a function of concentration, pH, and ionic strength. The data have been described with the CD-MUSIC model of Hiemstra and Van Riemsdijk which allows a distribution of charge of the organic molecule over the surface and the Stern layer. Simultaneously, the concentration, pH, and salt dependency as well as the basic charging behavior of goethite could be described well. On the basis of model calculations, a distinction is made between inner and outer sphere complexation of weak organic acids by goethite. The results indicate that the affinity of the organic acids is dominated by the electrostatic attraction. The intrinsic affinity constants for the exchange reaction of surface water groups and organic acids, expressed per bond, increases with increasing number of reactive groups on the organic molecule. Ion pair formation between noncoordinated carboxylic groups of adsorbed organic acids and cations of the background electrolyte proved to be important for the salt dependency. The knowledge obtained may contribute to the interpretation of the binding of larger organic acids like fulvic and humic acids.
Juneja, Prabhjot; Harris, Emma J.; Kirby, Anna M.; Evans, Philip M.
2012-11-01
Purpose: To validate and compare the accuracy of breast tissue segmentation methods applied to computed tomography (CT) scans used for radiation therapy planning and to study the effect of tissue distribution on the segmentation accuracy for the purpose of developing models for use in adaptive breast radiation therapy. Methods and Materials: Twenty-four patients receiving postlumpectomy radiation therapy for breast cancer underwent CT imaging in prone and supine positions. The whole-breast clinical target volume was outlined. Clinical target volumes were segmented into fibroglandular and fatty tissue using the following algorithms: physical density thresholding; interactive thresholding; fuzzy c-means with 3 classes (FCM3) and 4 classes (FCM4); and k-means. The segmentation algorithms were evaluated in 2 stages: first, an approach based on the assumption that the breast composition should be the same in both prone and supine position; and second, comparison of segmentation with tissue outlines from 3 experts using the Dice similarity coefficient (DSC). Breast datasets were grouped into nonsparse and sparse fibroglandular tissue distributions according to expert assessment and used to assess the accuracy of the segmentation methods and the agreement between experts. Results: Prone and supine breast composition analysis showed differences between the methods. Validation against expert outlines found significant differences (P<.001) between FCM3 and FCM4. Fuzzy c-means with 3 classes generated segmentation results (mean DSC = 0.70) closest to the experts' outlines. There was good agreement (mean DSC = 0.85) among experts for breast tissue outlining. Segmentation accuracy and expert agreement was significantly higher (P<.005) in the nonsparse group than in the sparse group. Conclusions: The FCM3 gave the most accurate segmentation of breast tissues on CT data and could therefore be used in adaptive radiation therapy-based on tissue modeling. Breast tissue segmentation
Cances, Benjamin; Benedetti, Marc; Farges, Francois; Brown, Gordon E. Jr.
2007-02-02
Gold is a highly valuable metal that can concentrate in iron-rich exogenetic horizons such as laterites. An improved knowledge of the retention mechanisms of gold onto highly reactive soil components such as iron oxy-hydroxides is therefore needed to better understand and predict the geochemical behavior of this element. In this study, we use EXAFS information and titration experiments to provide a realistic thermochemical description of the sorption of trivalent gold onto iron oxy-hydroxides. Analysis of Au LIII-edge XAFS spectra shows that aqueous Au(III) adsorbs from chloride solutions onto goethite surfaces as inner-sphere square-planar complexes (Au(III)(OH,Cl)4), with dominantly OH ligands at pH > 6 and mixed OH/Cl ligands at lower pH values. In combination with these spectroscopic results, Reverse Monte Carlo simulations were used to constraint the possible sorption sites on the surface of goethite. Based on this structural information, we calculated sorption isotherms of Au(III) on Fe oxy-hydroxides surfaces, using the CD-MUSIC (Charge Distribution - MUlti SIte Complexation) model. The various Au(III)-sorbed species were identified as a function of pH, and the results of these EXAFS+CD-MUSIC models are compared with titration experiments. The overall good agreement between the predicted and measured structural models shows the potential of this combined approach to better model sorption processes of transition elements onto highly reactive solid surfaces such as goethite and ferrihydrite.
Apparatus for diffusion separation
Nierenberg, William A.
1976-08-10
1. A diffuser separator apparatus which comprises a plurality of flow channels in a single stage, each of said channels having an inlet port and an outlet port and a constant cross sectional area between said ports, at least a portion of the defining surface of each of said channels being a diffusion separation membrane, and each of said channels having a different cross sectional area, means for connecting said channels in series so that each successive channel of said series has a smaller cross sectional area than the previous channel of said series, a source of gaseous mixture, individual means for flowing said gaseous mixture to the inlet port of each of said channels, gas receiving and analyzing means, individual means for flowing gas passing from each of said outlet ports and means for flowing gas passing through said membranes to said receiving and analyzing means, and individual means for connecting the outlet port of each channel with the inlet port of the channel having the next smaller cross sectional area.
Light diffusing fiber optic chamber (Patent) | DOEPatents
Office of Scientific and Technical Information (OSTI)
Country of Publication: United States Language: English Subject: light; diffusing; fiber; optic; chamber; light; diffusion; transmitting; light; target; light; transmitted; ...
Diffusion on (110) Surface of Molecular Crystal Pentaerythritol Tetranitrate
Wang, J; Golfinopoulos, T; Gee, R H; Huang, H
2007-01-25
Using classical molecular dynamics simulations, we investigate the diffusion mechanisms of admolecules on the (110) surface of molecular crystal pentaerythritol tetranitrate. Our results show that (1) admolecules are stable at off lattice sites, (2) admolecules diffuse along close-packed [1{bar 1}1] and [{bar 1}11] directions, and (3) admolecules detach from the surface at 350K and above. Based on the number of diffusion jumps as a function of temperature, we estimate the jump frequency to be v=1.14 x 10{sup 12} e{sup -0.08eV/kT} per second.
Development Status of the PEBBLES Code for Pebble Mechanics: Improved Physical Models and Speed-up
Joshua J. Cogliati; Abderrafi M. Ougouag
2009-12-01
PEBBLES is a code for simulating the motion of all the pebbles in a pebble bed reactor. Since pebble bed reactors are packed randomly and not precisely placed, the location of the fuel elements in the reactor is not deterministically known. Instead, when determining operating parameters the motion of the pebbles can be simulated and stochastic locations can be found. The PEBBLES code can output information relevant for other simulations of the pebble bed reactors such as the positions of the pebbles in the reactor, packing fraction change in an earthquake, and velocity profiles created by recirculation. The goal for this level three milestone was to speedup the PEBBLES code through implementation on massively parallel computer. Work on this goal has resulted in speeding up both the single processor version and creation of a new parallel version of PEBBLES. Both the single processor version and the parallel running capability of the PEBBLES code have improved since the fiscal year start. The hybrid MPI/OpenMP PEBBLES version was created this year to run on the increasingly common cluster hardware profile that combines nodes with multiple processors that share memory and a cluster of nodes that are networked together. The OpenMP portions use the Open Multi-Processing shared memory parallel processing model to split the task across processors in a single node that shares memory. The Message Passing Interface (MPI) portion uses messages to communicate between different nodes over a network. The following are wall clock speed up for simulating an NGNP-600 sized reactor. The single processor version runs 1.5 times faster compared to the single processor version at the beginning of the fiscal year. This speedup is primarily due to the improved static friction model described in the report. When running on 64 processors, the new MPI/OpenMP hybrid version has a wall clock speed up of 22 times compared to the current single processor version. When using 88 processors, a
Development Status of the PEBBLES Code for Pebble Mechanics: Improved Physical Models and Speed-up
Joshua J. Cogliati; Abderrafi M. Ougouag
2009-09-01
PEBBLES is a code for simulating the motion of all the pebbles in a pebble bed reactor. Since pebble bed reactors are packed randomly and not precisely placed, the location of the fuel elements in the reactor is not deterministically known. Instead, when determining operating parameters the motion of the pebbles can be simulated and stochastic locations can be found. The PEBBLES code can output information relevant for other simulations of the pebble bed reactors such as the positions of the pebbles in the reactor, packing fraction change in an earthquake, and velocity profiles created by recirculation. The goal for this level three milestone was to speedup the PEBBLES code through implementation on massively parallel computer. Work on this goal has resulted in speeding up both the single processor version and creation of a new parallel version of PEBBLES. Both the single processor version and the parallel running capability of the PEBBLES code have improved since the fiscal year start. The hybrid MPI/OpenMP PEBBLES version was created this year to run on the increasingly common cluster hardware profile that combines nodes with multiple processors that share memory and a cluster of nodes that are networked together. The OpenMP portions use the Open Multi-Processing shared memory parallel processing model to split the task across processors in a single node that shares memory. The Message Passing Interface (MPI) portion uses messages to communicate between different nodes over a network. The following are wall clock speed up for simulating an NGNP-600 sized reactor. The single processor version runs 1.5 times faster compared to the single processor version at the beginning of the fiscal year. This speedup is primarily due to the improved static friction model described in the report. When running on 64 processors, the new MPI/OpenMP hybrid version has a wall clock speed up of 22 times compared to the current single processor version. When using 88 processors, a
University of California, Berkeley; Lawrence Berkeley National Laboratory; Raymond, Kenneth; Pluth, Michael D.; Tiedemann, Bryan E.F.; van Halbeek, Herman; Nunlist, Rudi; Raymond, Kenneth N.
2007-10-22
Understanding the solution behavior of supramolecular assemblies is essential for a full understanding of the formation and chemistry of synthetic host-guest systems. While the interaction between host and guest molecules is generally the focus of mechanistic studies of host-guest complexes, the interaction of the host-guest complex with other species in solution remains largely unknown, although in principle accessible by diffusion studies. Several NMR techniques are available to monitor diffusion and have recently been reviewed. Pulsed gradient spin-echo (PGSE) NMR methods have attracted increasing interest, since they allow diffusion coefficients to be measured with high accuracy; they have been successfully used with observation of {sup 7}Li and {sup 31}P nuclei as well as with {sup 1}H NMR. We report here the direct measurement of diffusion coefficients to observe ion-association interactions by counter cations with a highly-charged supramolecular assembly. Raymond and coworkers have described the design and chemistry of a class of metal-ligand supramolecular assemblies over the past decade. The [Ga{sub 4}L{sub 6}]{sup 12-} (L = 1,5-bis(2,3-dihydroxybenzamido)naphthalene) (1) (Figure 1) assembly has garnered the most attention, with the exploration of the dynamics and mechanism of guest exchange as well as the ability of 1 to achieve either stoichiometric or catalytic reactions inside its interior cavity. Recent studies have revealed the importance of counter cations in solution on the chemistry of 1. During the mechanistic study of the C-H bond activation of aldehydes by [Cp*Ir(PMe{sub 3})(olefin){sup +} {contained_in} 1]{sup 11-} a stepwise guest dissociation mechanism with an ion-paired intermediate was proposed. Similarly, in the mechanism for the hydrolysis of iminium cations generated from the 3-aza Cope rearrangement of enammonium cations in 1, the presence of an exterior ion association was part of the kinetic model. To further substantiate the
Light diffusing fiber optic chamber
Maitland, Duncan J.
2002-01-01
A light diffusion system for transmitting light to a target area. The light is transmitted in a direction from a proximal end to a distal end by an optical fiber. A diffusing chamber is operatively connected to the optical fiber for transmitting the light from the proximal end to the distal end and transmitting said light to said target area. A plug is operatively connected to the diffusing chamber for increasing the light that is transmitted to the target area.
Boerner, A. J.; Maldonado, D. G.
2012-06-01
This report contains the technical basis in support of the DOE?s derivation of Authorized Limits (ALs) for the DOE Paducah C-746-U Landfill. A complete description of the methodology, including an assessment of the input parameters, model inputs, and results is provided in this report. This report also provides initial recommendations on applying the derived soil guidelines. The ORISE-derived soil guidelines are specifically applicable to the Landfill at the end of its operational life. A suggested 'upper bound' multiple of the derived soil guidelines for individual shipments is provided.
Tang, Jie Jiang, Weiman; Wang, Yishan; Zhao, Wei; Li, Jing; Duan, Yixiang
2015-08-24
A diffuse direct-current glow discharge was realized with low energy consumption and high energy utilization efficiency at atmospheric pressure. The formation of diffuse discharge was demonstrated by examining and comparing the electrical properties and optical emissions of plasmas. In combination with theoretical derivation and calculation, we draw guidelines that appearance of nitrogen ions at low electron density is crucial to enhance the ambipolar diffusion for the expansion of discharge channel and the increasing ambipolar diffusion near the cathode plays a key role in the onset of diffuse discharge. An individual-discharge-channel expansion model is proposed to explain the diffuse discharge formation.
Zhai, Yuhu
2013-07-16
The United States ITER Project Office (USIPO) is responsible for design of the Toroidal Field (TF) insert coil, which will allow validation of the performance of significant lengths of the conductors to be used in the full scale TF coils in relevant conditions of field, current density and mechanical strain. The Japan Atomic Energy Agency (JAEA) will build the TF insert which will be tested at the Central Solenoid Model Coil (CSMC) Test facility at JAEA, Naka, Japan. Three dimensional mathematical model of TF Insert was created based on the initial design geometry data, and included the following features: orthotropic material properties of superconductor material and insulation; external magnetic field from CSMC, temperature dependent properties of the materials; pre-compression and plastic deformation in lap joint. Major geometrical characteristics of the design were preserved including cable jacket and insulation shape, mandrel outline, and support clamps and spacers. The model is capable of performing coupled structural, thermal, and electromagnetic analysis using ANSYS. Numerical simulations were performed for room temperature conditions; cool down to 4K, and the operating regime with 68kA current at 11.8 Tesla background field. Numerical simulations led to the final design of the coil producing the required strain levels on the cable, while simultaneously satisfying the ITER magnet structural design criteria.
State protection under collective damping and diffusion
Ponte, M. A. de [Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo, Caixa Postal 369, 13560-590 Sao Carlos, SP (Brazil); Departamento de Fisica, Universidade Regional do Cariri, 63010-970 Juazeiro do Norte, CE (Brazil); Mizrahi, S. S. [Departamento de Fisica, Universidade Federal de Sao Carlos, 13565-905 Sao Carlos, SP (Brazil); Moussa, M. H. Y. [Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo, Caixa Postal 369, 13560-590 Sao Carlos, SP (Brazil)
2011-07-15
In this paper we provide a recipe for state protection in a network of oscillators under collective damping and diffusion. Our strategy is to manipulate the network topology, i.e., the way the oscillators are coupled together, the strength of their couplings, and their natural frequencies, in order to create a relaxation-diffusion-free channel. This protected channel defines a decoherence-free subspace (DFS) for nonzero-temperature reservoirs. Our development also furnishes an alternative approach to build up DFSs that offers two advantages over the conventional method: it enables the derivation of all the network-protected states at once, and also reveals, through the network normal modes, the mechanism behind the emergence of these protected domains.
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Yang, Ying; Field, Kevin G.; Allen, Todd R.; Busby, Jeremy T.
2016-02-23
A detailed analysis of the diffusion fluxes near and at grain boundaries of irradiated Fe–Cr–Ni alloys, induced by preferential atom-vacancy and atom-interstitial coupling, is presented. The diffusion flux equations were based on the Perks model formulated through the linear theory of the thermodynamics of irreversible processes. The preferential atom-vacancy coupling was described by the mobility model, whereas the preferential atom-interstitial coupling was described by the interstitial binding model. The composition dependence of the thermodynamic factor was modeled using the CALPHAD approach. The calculated fluxes up to 10 dpa suggested the dominant diffusion mechanism for chromium and iron is via vacancy,more » while that for nickel can swing from the vacancy to the interstitial dominant mechanism. The diffusion flux in the vicinity of a grain boundary was found to be greatly modified by the segregation induced by irradiation, leading to the oscillatory behavior of alloy compositions in this region.« less
Robert Podgorney; Chuan Lu; Hai Huang
2012-01-01
Development of enhanced geothermal systems (EGS) will require creation of a reservoir of sufficient volume to enable commercial-scale heat transfer from the reservoir rocks to the working fluid. A key assumption associated with reservoir creation/stimulation is that sufficient rock volumes can be hydraulically fractured via both tensile and shear failure, and more importantly by reactivation of naturally existing fractures (by shearing), to create the reservoir. The advancement of EGS greatly depends on our understanding of the dynamics of the intimately coupled rock-fracture-fluid-heat system and our ability to reliably predict how reservoirs behave under stimulation and production. Reliable performance predictions of EGS reservoirs require accurate and robust modeling for strongly coupled thermal-hydrological-mechanical (THM) processes. Conventionally, these types of problems have been solved using operator-splitting methods, usually by coupling a subsurface flow and heat transport simulators with a solid mechanics simulator via input files. An alternative approach is to solve the system of nonlinear partial differential equations that govern multiphase fluid flow, heat transport, and rock mechanics simultaneously, using a fully coupled, fully implicit solution procedure, in which all solution variables (pressure, enthalpy, and rock displacement fields) are solved simultaneously. This paper describes numerical simulations used to investigate the poro- and thermal- elastic effects of working fluid injection and thermal energy extraction on the properties of the fractures and rock matrix of a hypothetical EGS reservoir, using a novel simulation software FALCON (Podgorney et al., 2011), a finite element based simulator solving fully coupled multiphase fluid flow, heat transport, rock deformation, and fracturing using a global implicit approach. Investigations are also conducted on how these poro- and thermal-elastic effects are related to fracture permeability
DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)
Morrow, B. M.; Lebensohn, R. A.; Trujillo, C. P.; Martinez, D. T.; Addessio, F. L.; Bronkhorst, C. A.; Lookman, T.; Cerreta, E. K.
2016-03-28
Single crystal titanium samples were dynamically loaded using split-Hopkinson pressure bar (SHPB) and the resulting microstructures were examined. Characterization of the twins and dislocations present in the microstructure was conducted to understand the pathway for observed mechanical behavior. Electron backscatter diffraction (EBSD) was used to measure textures and quantify twinning. Microstructures were profusely twinned after loading, and twin variants and corresponding textures were different as a function of initial orientation. Focused ion beam (FIB) foils were created to analyze dislocation content using transmission electron microscopy (TEM). Large amounts of dislocations were present, indicating that plasticity was achieved through slip andmore » twinning together. Viscoplastic self-consistent (VPSC) modeling was used to confirm the complex order of operations during deformation. The activation of different mechanisms was highly dependent upon crystal orientation. For [0001] and View the MathML source[101¯1]-oriented crystals, compressive twinning was observed, followed by secondary tensile twinning. Furthermore, dislocations though prevalent in the microstructure, contributed to final texture far less than twinning.« less
Salloum, Maher N.; Shugard, Andrew D.; Kanouff, Michael P.; Gharagozloo, Patricia E.
2013-03-01
Modeling of reacting flows in porous media has become particularly important with the increased interest in hydrogen solid-storage beds. An advanced type of storage bed has been proposed that utilizes oxidation of uranium hydride to heat and decompose the hydride, releasing the hydrogen. To reduce the cost and time required to develop these systems experimentally, a valid computational model is required that simulates the reaction of uranium hydride and oxygen gas in a hydrogen storage bed using multiphysics finite element modeling. This SAND report discusses the advancements made in FY12 (since our last SAND report SAND2011-6939) to the model developed as a part of an ASC-P&EM project to address the shortcomings of the previous model. The model considers chemical reactions, heat transport, and mass transport within a hydride bed. Previously, the time-varying permeability and porosity were considered uniform. This led to discrepancies between the simulated results and experimental measurements. In this work, the effects of non-uniform changes in permeability and porosity due to phase and thermal expansion are accounted for. These expansions result in mechanical stresses that lead to bed deformation. To describe this, a simplified solid mechanics model for the local variation of permeability and porosity as a function of the local bed deformation is developed. By using this solid mechanics model, the agreement between our reacting bed model and the experimental data is improved. Additionally, more accurate uranium hydride oxidation kinetics parameters are obtained by fitting the experimental results from a pure uranium hydride oxidation measurement to the ones obtained from the coupled transport-solid mechanics model. Finally, the coupled transport-solid mechanics model governing equations and boundary conditions are summarized and recommendations are made for further development of ARIA and other Sandia codes in order for them to sufficiently implement the model.