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Sample records for mechanics continuum modeling

  1. FMM NEAMS Project Report/ SAND Report 2010-6707P Upscaling Atomistic Mechanisms to Continuum Models For Nuclear Waste Glass

    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

  2. Cluster-continuum quantum mechanical models to guide the choice of anions for Li{sup +}-conducting ionomers

    SciTech Connect (OSTI)

    Shiau, Huai-Suen; Janik, Michael J.; Liu, Wenjuan; Colby, Ralph H.

    2013-11-28

    A quantum-mechanical investigation on Li poly(ethylene oxide)-based ionomers was performed in the cluster-continuum solvation model (CCM) that includes specific solvation in the first shell surrounding the cation, all surrounded by a polarizable continuum. A four-state model, including a free Li cation, Li{sup +}-anion pair, triple ion, and quadrupole was used to represent the states of Li{sup +} within the ionomer in the CCM. The relative energy of each state was calculated for Li{sup +} with various anions, with dimethyl ether representing the ether oxygen solvation. The population distribution of Li{sup +} ions among states was estimated by applying Boltzmann statistics to the CCM energies. Entropy difference estimates are needed for populations to better match the true ionomer system. The total entropy change is considered to consist of four contributions: translational, rotational, electrostatic, and solvent immobilization entropies. The population of ion states is reported as a function of Bjerrum length divided by ion-pair separation with/without entropy considered to investigate the transition between states. Predicted concentrations of Li{sup +}-conducting states (free Li{sup +} and positive triple ions) are compared among a series of anions to indicate favorable features for design of an optimal Li{sup +}-conducting ionomer; the perfluorotetraphenylborate anion maximizes the conducting positive triple ion population among the series of anions considered.

  3. SEACAS Theory Manuals: Part II. Nonlinear Continuum Mechanics

    SciTech Connect (OSTI)

    Attaway, S.W.; Laursen, T.A.; Zadoks, R.I.

    1998-09-01

    This report summarizes the key continuum mechanics concepts required for the systematic prescription and numerical solution of finite deformation solid mechanics problems. Topics surveyed include measures of deformation appropriate for media undergoing large deformations, stress measures appropriate for such problems, balance laws and their role in nonlinear continuum mechanics, the role of frame indifference in description of large deformation response, and the extension of these theories to encompass two dimensional idealizations, structural idealizations, and rigid body behavior. There are three companion reports that describe the problem formulation, constitutive modeling, and finite element technology for nonlinear continuum mechanics systems.

  4. Equivalent Continuum Modeling for Shock Wave Propagation in Jointed...

    Office of Scientific and Technical Information (OSTI)

    Equivalent Continuum Modeling for Shock Wave Propagation in Jointed Media Citation Details In-Document Search Title: Equivalent Continuum Modeling for Shock Wave Propagation in ...

  5. Continuum-scale Modeling of Hydrogen and Helium Bubble Growth...

    Office of Environmental Management (EM)

    Continuum-scale Modeling of Hydrogen and Helium Bubble Growth in Metals Continuum-scale Modeling of Hydrogen and Helium Bubble Growth in Metals Presentation from the 34th Tritium ...

  6. THMC Modeling of EGS Reservoirs … Continuum through Discontinuum

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Representations: Capturing Reservoir Stimulation, Evolution and Induced Seismicity | Department of Energy THMC Modeling of EGS Reservoirs … Continuum through Discontinuum Representations: Capturing Reservoir Stimulation, Evolution and Induced Seismicity THMC Modeling of EGS Reservoirs … Continuum through Discontinuum Representations: Capturing Reservoir Stimulation, Evolution and Induced Seismicity THMC Modeling of EGS Reservoirs … Continuum through Discontinuum Representations: Capturing

  7. Atomistic to continuum modeling of solidification microstructures

    SciTech Connect (OSTI)

    Karma, Alain; Tourret, Damien

    2015-09-26

    We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked to experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.

  8. Atomistic to continuum modeling of solidification microstructures

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

    Karma, Alain; Tourret, Damien

    2015-09-26

    We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked tomore » experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.« less

  9. THMC Modeling of EGS Reservoirs … Continuum through Discontinuum...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    THMC Modeling of EGS Reservoirs Continuum through Discontinuum Representations: Capturing Reservoir Stimulation, Evolution and Induced Seismicity THMC Modeling of EGS Reservoirs ...

  10. THMC Modeling of EGS Reservoirs …Continuum through Discontinuum...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    THMC Modeling of EGS Reservoirs Continuum through Discontinuum Representations: Capturing Reservoir Stimulation, Evolution and Induced Seismicity THMC Modeling of EGS Reservoirs ...

  11. 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 ...

  12. THMC Modeling of EGS Reservoirs …Continuum through Discontinuum

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Representations: Capturing Reservoir Stimulation, Evolution and Induced Seismicity | Department of Energy THMC Modeling of EGS Reservoirs …Continuum through Discontinuum Representations: Capturing Reservoir Stimulation, Evolution and Induced Seismicity THMC Modeling of EGS Reservoirs …Continuum through Discontinuum Representations: Capturing Reservoir Stimulation, Evolution and Induced Seismicity This research will develop a thorough understanding of complex THMC interactions through

  13. Continuum Modeling of Membrane Properties | Department of Energy

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    Continuum Modeling of Membrane Properties Continuum Modeling of Membrane Properties Presentation at the DOE High Temperature Membrane Working Group Meeting, Oct. 14, 2010 high_temp_weber.pdf (1.4 MB) More Documents & Publications High Temperature Membrane Working Group Meeting Minutes Membrane Performance and Durability Overview for Automotive Fuel Cell Applications Experimental and Modeling Investigation of Radionuclide Interaction and Transport in Representative Geologic Media

  14. Non-coherent continuum scattering as a line polarization mechanism

    SciTech Connect (OSTI)

    Del Pino Alemán, T.; Manso Sainz, R.; Trujillo Bueno, J. E-mail: rsainz@iac.es

    2014-03-20

    Line scattering polarization can be strongly affected by Rayleigh scattering at neutral hydrogen and Thomson scattering at free electrons. Often a depolarization of the continuum results, but the Doppler redistribution produced by the continuum scatterers, which are light (hence, fast), induces more complex interactions between the polarization in spectral lines and in the continuum. Here we formulate and solve the radiative transfer problem of scattering line polarization with non-coherent continuum scattering consistently. The problem is formulated within the spherical tensor representation of atomic and light polarization. The numerical method of solution is a generalization of the Accelerated Lambda Iteration that is applied to both the atomic system and the radiation field. We show that the redistribution of the spectral line radiation due to the non-coherence of the continuum scattering may modify the shape of the emergent fractional linear polarization patterns significantly, even yielding polarization signals above the continuum level in intrinsically unpolarizable lines.

  15. Comparison of Mesomechanical and Continuum Granular Flow Models for Ceramics

    SciTech Connect (OSTI)

    Curran, D. R.

    2006-07-28

    Constitutive models for the shear strength of ceramics undergoing fracture are needed for modeling long rod and shaped-charge jet penetration events in ceramic armor. The ceramic material ahead of the penetrator has been observed to be finely comminuted material that flows around the nose of the eroding penetrator (Shockey et al.). The most-used continuum models are of the Drucker-Prager type with an upper cutoff, or of the Mohr-Coulomb type with strain rate dependence and strain softening. A disadvantage of such models is that they have an unclear connection to the actual microscopic processes of granular flow and comminution. An alternate approach is to use mesomechanical models that describe the dynamics of the granular flow, as well as containing a description of the granular comminution and resultant material softening. However, a disadvantage of the mesomechanical models is that they are computationally more burdensome to apply. In the present paper, we compare the behaviors of a mesomechanical model, FRAGBED2, with the Walker and Johnson-Holmquist continuum models, where the granular material is subjected to simple strain histories under various confining pressures and strain rates. We conclude that the mesomechanical model can provide valuable input to the continuum models, both in interpretation of the continuum models' parameters and in suggesting their range of applicability.

  16. Development of Advanced Continuum Models that Incorporate Nanomechanical Deformation into Engineering Analysis.

    SciTech Connect (OSTI)

    Zimmerman, Jonathan A.; Jones, Reese E.; Templeton, Jeremy Alan; McDowell, David L.; Mayeur, Jason R.; Tucker, Garritt J.; Bammann, Douglas J.; Gao, Huajian

    2008-09-01

    Materials with characteristic structures at nanoscale sizes exhibit significantly different mechani-cal responses from those predicted by conventional, macroscopic continuum theory. For example,nanocrystalline metals display an inverse Hall-Petch effect whereby the strength of the materialdecreases with decreasing grain size. The origin of this effect is believed to be a change in defor-mation mechanisms from dislocation motion across grains and pileup at grain boundaries at mi-croscopic grain sizes to rotation of grains and deformation within grain boundary interface regionsfor nanostructured materials. These rotational defects are represented by the mathematical conceptof disclinations. The ability to capture these effects within continuum theory, thereby connectingnanoscale materials phenomena and macroscale behavior, has eluded the research community.The goal of our project was to develop a consistent theory to model both the evolution ofdisclinations and their kinetics. Additionally, we sought to develop approaches to extract contin-uum mechanical information from nanoscale structure to verify any developed continuum theorythat includes dislocation and disclination behavior. These approaches yield engineering-scale ex-pressions to quantify elastic and inelastic deformation in all varieties of materials, even those thatpossess highly directional bonding within their molecular structures such as liquid crystals, cova-lent ceramics, polymers and biological materials. This level of accuracy is critical for engineeringdesign and thermo-mechanical analysis is performed in micro- and nanosystems. The researchproposed here innovates on how these nanoscale deformation mechanisms should be incorporatedinto a continuum mechanical formulation, and provides the foundation upon which to develop ameans for predicting the performance of advanced engineering materials.4 AcknowledgmentThe authors acknowledge helpful discussions with Farid F. Abraham, Youping Chen, Terry J

  17. Relativistic Point Coupling Model for Vibrational Excitations in the Continuum

    SciTech Connect (OSTI)

    Ring, P.; Daoutidis, J.; Litvinova, E.; Niksic, T.; Paar, N.; Vretenar, D.

    2009-08-26

    An implementation of the relativistic random phase approximation with the proper treatment of the continuum has been developed for the relativistic point coupling model and applied to investigate collective excitations in spherical nuclei. The results are compared with the spectral implementation of the same model. In heavy nuclei, where the escape width is negligible, we find an excellent agreement between both methods in the region of giant resonance and some discrepancies in the region of low-lying pygmy resonance. The differences are more pronounced in light nuclei due to the larger values of the escape widths.

  18. Electromagnetic Continuum Mechanics in ALEGRA and Moving toward...

    Office of Scientific and Technical Information (OSTI)

    ... Reduced models are extremely useful in l * J Laboratories the right context. o p + pV * v pv p95 | + vx(VxA)-V, 0 V * (-pi + T'w) J2o Not very practical for 3D detonator modeling...

  19. Buckling of microtubules: An insight by molecular and continuum mechanics

    SciTech Connect (OSTI)

    Zhang, Jin; Meguid, S. A.

    2014-10-27

    The molecular structural mechanics method has been extended to investigate the buckling of microtubules (MTs) with various configurations. The results indicate that for relative short MTs the shear deformation effect, rather than the nonlocal effect, is mainly responsible for the limitation of their widely used Euler beam description and the observed length-dependence of their bending stiffness. In addition, the configuration effect of MTs is also studied and considered as an explanation for the large scattering of the critical buckling force and bending stiffness observed in existing experiments. This configuration effect is also found to mainly originate from the geometry of the MTs and is mainly determined by the protofilament number.

  20. Continuum kinetic modeling of the tokamak plasma edge

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

    Dorf, M. A.; Dorr, M.; Rognlien, T.; Hittinger, J.; Cohen, R.

    2016-03-10

    In this study, the first 4D (axisymmetric) high-order continuum gyrokinetic transport simulations that span the magnetic separatrix of a tokamak are presented. The modeling is performed with the COGENT code, which is distinguished by fourth-order finite-volume discretization combined with mapped multiblock grid technology to handle the strong anisotropy of plasmatransport and the complex X-point divertor geometry with high accuracy. The calculations take into account the effects of fully nonlinear Fokker-Plank collisions, electrostatic potential variations, and anomalous radial transport. Topics discussed include: (a) ion orbit loss and the associated toroidal rotation and (b) edge plasma relaxation in the presence of anomalousmore » radial transport.« less

  1. Continuum model for chiral induced spin selectivity in helical molecules

    SciTech Connect (OSTI)

    Medina, Ernesto; Gonzlez-Arraga, Luis A.; Finkelstein-Shapiro, Daniel; Mujica, Vladimiro; Berche, Bertrand

    2015-05-21

    A minimal model is exactly solved for electron spin transport on a helix. Electron transport is assumed to be supported by well oriented p{sub z} type orbitals on base molecules forming a staircase of definite chirality. In a tight binding interpretation, the spin-orbit coupling (SOC) opens up an effective ?{sub z} ? ?{sub z} coupling via interbase p{sub x,y} ? p{sub z} hopping, introducing spin coupled transport. The resulting continuum model spectrum shows two Kramers doublet transport channels with a gap proportional to the SOC. Each doubly degenerate channel satisfies time reversal symmetry; nevertheless, a bias chooses a transport direction and thus selects for spin orientation. The model predicts (i) which spin orientation is selected depending on chirality and bias, (ii) changes in spin preference as a function of input Fermi level and (iii) back-scattering suppression protected by the SO gap. We compute the spin current with a definite helicity and find it to be proportional to the torsion of the chiral structure and the non-adiabatic Aharonov-Anandan phase. To describe room temperature transport, we assume that the total transmission is the result of a product of coherent steps.

  2. Organic carbon cycling in landfills: Model for a continuum approach

    SciTech Connect (OSTI)

    Bogner, J.; Lagerkvist, A.

    1997-09-01

    Organic carbon cycling in landfills can be addressed through a continuum model where the end-points are conventional anaerobic digestion of organic waste (short-term analogue) and geologic burial of organic material (long-term analogue). Major variables influencing status include moisture state, temperature, organic carbon loading, nutrient status, and isolation from the surrounding environment. Bioreactor landfills which are engineered for rapid decomposition approach (but cannot fully attain) the anaerobic digester end-point and incur higher unit costs because of their high degree of environmental isolation and control. At the other extreme, uncontrolled land disposal of organic waste materials is similar to geologic burial where organic carbon may be aerobically recycled to atmospheric CO{sub 2}, anaerobically converted to CH{sub 4} and CO{sub 2} during early diagenesis, or maintained as intermediate or recalcitrant forms into geologic time (> 1,000 years) for transformations via kerogen pathways. A family of improved landfill models are needed at several scales (molecular to landscape) which realistically address landfill processes and can be validated with field data.

  3. A continuum-scale model of hydrogen precipitate growth in tungsten plasma-facing materials.

    SciTech Connect (OSTI)

    Causey, Rion A.; Cowgill, Donald F.; Kolasinski, Robert D.

    2010-05-01

    The low solubility of hydrogen in tungsten leads to the growth of near-surface hydrogen precipitates during high-flux plasma exposure, strongly affecting migration and trapping in the material. We have developed a continuum-scale model of precipitate growth that leverages existing techniques for simulating the evolution of {sup 3}He gas bubbles in metal tritides. The present approach focuses on bubble growth by dislocation loop punching, assuming a diffusing flux to nucleation sites that arises from ion implantation. The bubble size is dictated by internal hydrogen pressure, the mechanical properties of the material, as well as local stresses. In this article, we investigate the conditions required for bubble growth. Recent focused ion beam (FIB) profiling studies that reveal the sub-surface damage structure provide an experimental database for comparison with the modeling results.

  4. A Mechanistic Approach to Damage in Short-Fiber Composites Based on Micromechanical and Continuum Damage Mechanics Descriptions

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Khaleel, Mohammad A.

    2004-04-01

    A micro-macro mechanistic approach to matrix cracking in randomly oriented short-fiber composites is developed in this paper. At the micro-scale, the virgin and reduced elastic properties of the reference aligned fiber composite are determined using micromechanical models [1-5], and are then distributed over all possible orientations in order to compute the stiffness of the random fiber composite containing random matrix microcracks. After that the macroscopic response is obtained by means of a continuum damage mechanics formulation, which extends the thermodynamics based approach in [6] to randomly oriented short-fiber composites. Damage accumulations leading to initiation and propagation of a macroscopic crack are modeled using a vanishing element technique. The model is validated against the published experimental data and results [7]. Finally, its practical application is illustrated through the damage analysis of a random glass/epoxy composite plate containing a central hole and under tensile loading.

  5. Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

    SciTech Connect (OSTI)

    Zapol, Peter; Bourg, Ian; Criscenti, Louise Jacqueline; Steefel, Carl I.; Schultz, Peter Andrew

    2011-10-01

    This report summarizes research performed for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Subcontinuum and Upscaling Task. The work conducted focused on developing a roadmap to include molecular scale, mechanistic information in continuum-scale models of nuclear waste glass dissolution. This information is derived from molecular-scale modeling efforts that are validated through comparison with experimental data. In addition to developing a master plan to incorporate a subcontinuum mechanistic understanding of glass dissolution into continuum models, methods were developed to generate constitutive dissolution rate expressions from quantum calculations, force field models were selected to generate multicomponent glass structures and gel layers, classical molecular modeling was used to study diffusion through nanopores analogous to those in the interfacial gel layer, and a micro-continuum model (K{mu}C) was developed to study coupled diffusion and reaction at the glass-gel-solution interface.

  6. High-order continuum kinetic method for modeling plasma dynamics in phase space

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

    Vogman, G. V.; Colella, P.; Shumlak, U.

    2014-12-15

    Continuum methods offer a high-fidelity means of simulating plasma kinetics. While computationally intensive, these methods are advantageous because they can be cast in conservation-law form, are not susceptible to noise, and can be implemented using high-order numerical methods. Advances in continuum method capabilities for modeling kinetic phenomena in plasmas require the development of validation tools in higher dimensional phase space and an ability to handle non-cartesian geometries. To that end, a new benchmark for validating Vlasov-Poisson simulations in 3D (x,vx,vy) is presented. The benchmark is based on the Dory-Guest-Harris instability and is successfully used to validate a continuum finite volumemore » algorithm. To address challenges associated with non-cartesian geometries, unique features of cylindrical phase space coordinates are described. Preliminary results of continuum kinetic simulations in 4D (r,z,vr,vz) phase space are presented.« less

  7. Continuum Modeling and Control of Large Nonuniform Wireless Networks via Nonlinear Partial Differential Equations

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

    Zhang, Yang; Chong, Edwin K. P.; Hannig, Jan; Estep, Donald

    2013-01-01

    We inmore » troduce a continuum modeling method to approximate a class of large wireless networks by nonlinear partial differential equations (PDEs). This method is based on the convergence of a sequence of underlying Markov chains of the network indexed by N , the number of nodes in the network. As N goes to infinity, the sequence converges to a continuum limit, which is the solution of a certain nonlinear PDE. We first describe PDE models for networks with uniformly located nodes and then generalize to networks with nonuniformly located, and possibly mobile, nodes. Based on the PDE models, we develop a method to control the transmissions in nonuniform networks so that the continuum limit is invariant under perturbations in node locations. This enables the networks to maintain stable global characteristics in the presence of varying node locations.« less

  8. Equivalent Continuum Modeling for Shock Wave Propagation in Jointed...

    Office of Scientific and Technical Information (OSTI)

    In one approach, jointed are modeled explicitly in a Lagrangian framework with appropriate contact algorithms used to track motion along the interfaces. In the other approach, the ...

  9. Sensitivity of the Properties of Ruthenium Blue Dimer to Method, Basis Set, and Continuum Model

    SciTech Connect (OSTI)

    Ozkanlar, Abdullah; Clark, Aurora E.

    2012-05-23

    The ruthenium blue dimer [(bpy)2RuIIIOH2]2O4+ is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structure of blue dimer using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.

  10. Quantifying sampling noise and parametric uncertainty in atomistic-to-continuum simulations using surrogate models

    SciTech Connect (OSTI)

    Salloum, Maher N.; Sargsyan, Khachik; Jones, Reese E.; Najm, Habib N.; Debusschere, Bert

    2015-08-11

    We present a methodology to assess the predictive fidelity of multiscale simulations by incorporating uncertainty in the information exchanged between the components of an atomistic-to-continuum simulation. We account for both the uncertainty due to finite sampling in molecular dynamics (MD) simulations and the uncertainty in the physical parameters of the model. Using Bayesian inference, we represent the expensive atomistic component by a surrogate model that relates the long-term output of the atomistic simulation to its uncertain inputs. We then present algorithms to solve for the variables exchanged across the atomistic-continuum interface in terms of polynomial chaos expansions (PCEs). We also consider a simple Couette flow where velocities are exchanged between the atomistic and continuum components, while accounting for uncertainty in the atomistic model parameters and the continuum boundary conditions. Results show convergence of the coupling algorithm at a reasonable number of iterations. As a result, the uncertainty in the obtained variables significantly depends on the amount of data sampled from the MD simulations and on the width of the time averaging window used in the MD simulations.

  11. Quantifying sampling noise and parametric uncertainty in atomistic-to-continuum simulations using surrogate models

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

    Salloum, Maher N.; Sargsyan, Khachik; Jones, Reese E.; Najm, Habib N.; Debusschere, Bert

    2015-08-11

    We present a methodology to assess the predictive fidelity of multiscale simulations by incorporating uncertainty in the information exchanged between the components of an atomistic-to-continuum simulation. We account for both the uncertainty due to finite sampling in molecular dynamics (MD) simulations and the uncertainty in the physical parameters of the model. Using Bayesian inference, we represent the expensive atomistic component by a surrogate model that relates the long-term output of the atomistic simulation to its uncertain inputs. We then present algorithms to solve for the variables exchanged across the atomistic-continuum interface in terms of polynomial chaos expansions (PCEs). We alsomore » consider a simple Couette flow where velocities are exchanged between the atomistic and continuum components, while accounting for uncertainty in the atomistic model parameters and the continuum boundary conditions. Results show convergence of the coupling algorithm at a reasonable number of iterations. As a result, the uncertainty in the obtained variables significantly depends on the amount of data sampled from the MD simulations and on the width of the time averaging window used in the MD simulations.« less

  12. High-order continuum kinetic method for modeling plasma dynamics in phase space

    SciTech Connect (OSTI)

    Vogman, G. V.; Colella, P.; Shumlak, U.

    2014-12-15

    Continuum methods offer a high-fidelity means of simulating plasma kinetics. While computationally intensive, these methods are advantageous because they can be cast in conservation-law form, are not susceptible to noise, and can be implemented using high-order numerical methods. Advances in continuum method capabilities for modeling kinetic phenomena in plasmas require the development of validation tools in higher dimensional phase space and an ability to handle non-cartesian geometries. To that end, a new benchmark for validating Vlasov-Poisson simulations in 3D (x,vx,vy) is presented. The benchmark is based on the Dory-Guest-Harris instability and is successfully used to validate a continuum finite volume algorithm. To address challenges associated with non-cartesian geometries, unique features of cylindrical phase space coordinates are described. Preliminary results of continuum kinetic simulations in 4D (r,z,vr,vz) phase space are presented.

  13. Fluid Dynamics and Solid Mechanics

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

    and Solid Mechanics Basic and applied research in theoretical continuum dynamics, modern hydrodynamic theory, materials modeling, global climate modeling, numerical...

  14. Continuum-kinetic-microscopic model of lung clearance due to core-annular fluid entrainment

    SciTech Connect (OSTI)

    Mitran, Sorin

    2013-07-01

    The human lung is protected against aspirated infectious and toxic agents by a thin liquid layer lining the interior of the airways. This airway surface liquid is a bilayer composed of a viscoelastic mucus layer supported by a fluid film known as the periciliary liquid. The viscoelastic behavior of the mucus layer is principally due to long-chain polymers known as mucins. The airway surface liquid is cleared from the lung by ciliary transport, surface tension gradients, and airflow shear forces. This work presents a multiscale model of the effect of airflow shear forces, as exerted by tidal breathing and cough, upon clearance. The composition of the mucus layer is complex and variable in time. To avoid the restrictions imposed by adopting a viscoelastic flow model of limited validity, a multiscale computational model is introduced in which the continuum-level properties of the airway surface liquid are determined by microscopic simulation of long-chain polymers. A bridge between microscopic and continuum levels is constructed through a kinetic-level probability density function describing polymer chain configurations. The overall multiscale framework is especially suited to biological problems due to the flexibility afforded in specifying microscopic constituents, and examining the effects of various constituents upon overall mucus transport at the continuum scale.

  15. Final Report for DOE Grant DE-FG02-03ER25579; Development of High-Order Accurate Interface Tracking Algorithms and Improved Constitutive Models for Problems in Continuum Mechanics with Applications to Jetting

    SciTech Connect (OSTI)

    Puckett, Elbridge Gerry; Miller, Gregory Hale

    2012-10-14

    . Phillip Colella, the head of ANAG, and some of his colleagues. Chris Algieri is now employed as a staff member in Dr. Bill Collins' Climate Science Department in the Earth Sciences Division at LBNL working with computational models of climate change. Finally, it should be noted that the work conducted by Professor Puckett and his students Sarah Williams and Chris Algieri and described in this final report for DOE grant # DE-FC02-03ER25579 is closely related to work performed by Professor Puckett and his students under the auspices of Professor Puckett's DOE SciDAC grant DE-FC02-01ER25473 An Algorithmic and Software Framework for Applied Partial Differential Equations: A DOE SciDAC Integrated Software Infrastructure Center (ISIC). Dr. Colella was the lead PI for this SciDAC grant, which was comprised of several research groups from DOE national laboratories and five university PI's from five different universities. In theory Professor Puckett tried to use funds from the SciDAC grant to support work directly involved in implementing algorithms developed by members of his research group at UCD as software that might be of use to Puckett's SciDAC CoPIs. (For example, see the work reported in Section 2.2.2 of this final report.) However, since there is considerable lead time spent developing such algorithms before they are ready to become `software' and research plans and goals change as the research progresses, Professor Puckett supported each member of his research group partially with funds from the SciDAC APDEC ISIC DE-FC02-01ER25473 and partially with funds from this DOE MICS grant DE-FC02-03ER25579. This has necessarily resulted in a significant overlap of project areas that were funded by both grants. In particular, both Sarah Williams and Chris Algieri were supported partially with funds from grant # DE-FG02-03ER25579, for which this is the final report, and in part with funds from Professor Puckett's DOE SciDAC grant # DE-FC02-01ER25473. For example, Sarah Williams

  16. On the ability of Order Statistics to distinguish different models for continuum gamma decay

    SciTech Connect (OSTI)

    Sandoval, J. J.; Cristancho, F.

    2007-10-26

    A simulation procedure to calculate some important parameters to the application of Order Statistics in the analysis of continuum gamma decay is presented.

  17. THMC Modeling of EGS Reservoirs -- Continuum through Discontinuum Representations. Capturing Reservoir Stimulation, Evolution and Induced Seismicity

    SciTech Connect (OSTI)

    Elsworth, Derek; Izadi, Ghazal; Gan, Quan; Fang, Yi; Taron, Josh; Sonnenthal, Eric

    2015-07-28

    This work has investigated the roles of effective stress induced by changes in fluid pressure, temperature and chemistry in contributing to the evolution of permeability and induced seismicity in geothermal reservoirs. This work has developed continuum models [1] to represent the progress or seismicity during both stimulation [2] and production [3]. These methods have been used to resolve anomalous observations of induced seismicity at the Newberry Volcano demonstration project [4] through the application of modeling and experimentation. Later work then focuses on the occurrence of late stage seismicity induced by thermal stresses [5] including the codifying of the timing and severity of such responses [6]. Furthermore, mechanistic linkages between observed seismicity and the evolution of permeability have been developed using data from the Newberry project [7] and benchmarked against field injection experiments. Finally, discontinuum models [8] incorporating the roles of discrete fracture networks have been applied to represent stimulation and then thermal recovery for new arrangements of geothermal wells incorporating the development of flow manifolds [9] in order to increase thermal output and longevity in EGS systems.

  18. Components for Atomistic-to-Continuum Multiscale Modeling of Flow in Micro- and Nanofluidic Systems

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

    Adalsteinsson, Helgi; Debusschere, Bert J.; Long, Kevin R.; Najm, Habib N.

    2008-01-01

    Micro- and nanofluidics pose a series of significant challenges for science-based modeling. Key among those are the wide separation of length- and timescales between interface phenomena and bulk flow and the spatially heterogeneous solution properties near solid-liquid interfaces. It is not uncommon for characteristic scales in these systems to span nine orders of magnitude from the atomic motions in particle dynamics up to evolution of mass transport at the macroscale level, making explicit particle models intractable for all but the simplest systems. Recently, atomistic-to-continuum (A2C) multiscale simulations have gained a lot of interest as an approach to rigorously handle particle-levelmore » dynamics while also tracking evolution of large-scale macroscale behavior. While these methods are clearly not applicable to all classes of simulations, they are finding traction in systems in which tight-binding, and physically important, dynamics at system interfaces have complex effects on the slower-evolving large-scale evolution of the surrounding medium. These conditions allow decomposition of the simulation into discrete domains, either spatially or temporally. In this paper, we describe how features of domain decomposed simulation systems can be harnessed to yield flexible and efficient software for multiscale simulations of electric field-driven micro- and nanofluidics.« less

  19. Wear-mechanism modelling

    SciTech Connect (OSTI)

    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)

  20. Mixed direct-iterative methods for boundary integral formulations of continuum dielectric solvation models

    SciTech Connect (OSTI)

    Corcelli, S.A.; Kress, J.D.; Pratt, L.R.

    1995-08-07

    This paper develops and characterizes mixed direct-iterative methods for boundary integral formulations of continuum dielectric solvation models. We give an example, the Ca{sup ++}{hor_ellipsis}Cl{sup {minus}} pair potential of mean force in aqueous solution, for which a direct solution at thermal accuracy is difficult and, thus for which mixed direct-iterative methods seem necessary to obtain the required high resolution. For the simplest such formulations, Gauss-Seidel iteration diverges in rare cases. This difficulty is analyzed by obtaining the eigenvalues and the spectral radius of the non-symmetric iteration matrix. This establishes that those divergences are due to inaccuracies of the asymptotic approximations used in evaluation of the matrix elements corresponding to accidental close encounters of boundary elements on different atomic spheres. The spectral radii are then greater than one for those diverging cases. This problem is cured by checking for boundary element pairs closer than the typical spatial extent of the boundary elements and for those cases performing an ``in-line`` Monte Carlo integration to evaluate the required matrix elements. These difficulties are not expected and have not been observed for the thoroughly coarsened equations obtained when only a direct solution is sought. Finally, we give an example application of hybrid quantum-classical methods to deprotonation of orthosilicic acid in water.

  1. The cavity electromagnetic field within the polarizable continuum model of solvation

    SciTech Connect (OSTI)

    Pipolo, Silvio; Department of Physics, University of Modena and Reggio Emilia, Modena ; Corni, Stefano; Cammi, Roberto

    2014-04-28

    Cavity field effects can be defined as the consequences of the solvent polarization induced by the probing electromagnetic field upon spectroscopies of molecules in solution, and enter in the definitions of solute response properties. The polarizable continuum model of solvation (PCM) has been extended in the past years to address the cavity-field issue through the definition of an effective dipole moment that couples to the external electromagnetic field. We present here a rigorous derivation of such cavity-field treatment within the PCM starting from the general radiation-matter Hamiltonian within inhomogeneous dielectrics and recasting the interaction term to a dipolar form within the long wavelength approximation. To this aim we generalize the Göppert-Mayer and Power-Zienau-Woolley gauge transformations, usually applied in vacuo, to the case of a cavity vector potential. Our derivation also allows extending the cavity-field correction in the long-wavelength limit to the velocity gauge through the definition of an effective linear momentum operator. Furthermore, this work sets the basis for the general PCM treatment of the electromagnetic cavity field, capable to describe the radiation-matter interaction in dielectric media beyond the long-wavelength limit, providing also a tool to investigate spectroscopic properties of more complex systems such as molecules close to large nanoparticles.

  2. THMC Modeling of EGS Reservoirs … Continuum through Discontinuum Representations: Capturing Reservoir Stimulation, Evolution and Induced Seismicity

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    THMC Modeling of EGS Reservoirs - Continuum through Discontinuum Representations: Capturing Reservoir Stimulation, Evolution and Induced Seismicity Derek Elsworth Pennsylvania State University Chemistry, Reservoir and Integrated Models Project Officer: Lauren Boyd Total Project Funding: $1.11M + $0.5M = $1.61M April 23, 2013 This presentation does not contain any proprietary confidential, or otherwise restricted information. 2 | US DOE Geothermal Office eere.energy.gov Challenges * Prospecting

  3. Unified continuum damage model for matrix cracking in composite rotor blades

    SciTech Connect (OSTI)

    Pollayi, Hemaraju; Harursampath, Dineshkumar

    2015-03-10

    This paper deals with modeling of the first damage mode, matrix micro-cracking, in helicopter rotor/wind turbine blades and how this effects the overall cross-sectional stiffness. The helicopter/wind turbine rotor system operates in a highly dynamic and unsteady environment leading to severe vibratory loads present in the system. Repeated exposure to this loading condition can induce damage in the composite rotor blades. These rotor/turbine blades are generally made of fiber-reinforced laminated composites and exhibit various competing modes of damage such as matrix micro-cracking, delamination, and fiber breakage. There is a need to study the behavior of the composite rotor system under various key damage modes in composite materials for developing Structural Health Monitoring (SHM) system. Each blade is modeled as a beam based on geometrically non-linear 3-D elasticity theory. Each blade thus splits into 2-D analyzes of cross-sections and non-linear 1-D analyzes along the beam reference curves. Two different tools are used here for complete 3-D analysis: VABS for 2-D cross-sectional analysis and GEBT for 1-D beam analysis. The physically-based failure models for matrix in compression and tension loading are used in the present work. Matrix cracking is detected using two failure criterion: Matrix Failure in Compression and Matrix Failure in Tension which are based on the recovered field. A strain variable is set which drives the damage variable for matrix cracking and this damage variable is used to estimate the reduced cross-sectional stiffness. The matrix micro-cracking is performed in two different approaches: (i) Element-wise, and (ii) Node-wise. The procedure presented in this paper is implemented in VABS as matrix micro-cracking modeling module. Three examples are presented to investigate the matrix failure model which illustrate the effect of matrix cracking on cross-sectional stiffness by varying the applied cyclic load.

  4. Analysis of the {sup 6}He {beta} decay into the {alpha}+d continuum within a three-body model

    SciTech Connect (OSTI)

    Tursunov, E.M.; Baye, D.; Descouvemont, P.

    2006-01-15

    The {beta}-decay process of the {sup 6}He halo nucleus into the {alpha}+d continuum is studied in a three-body model. The {sup 6}He nucleus is described as an {alpha}+n+n system in hyperspherical coordinates on a Lagrange mesh. The convergence of the Gamow-Teller matrix element requires the knowledge of wave functions up to about 30 fm and of hypermomentum components up to K=24. The shape and absolute values of the transition probability per time and energy units of a recent experiment can be reproduced very well with an appropriate {alpha}+d potential. A total transition probability of 1.6x10{sup -6} s{sup -1} is obtained in agreement with that experiment. Halo effects are shown to be very important because of a strong cancellation between the internal and halo components of the matrix element, as observed in previous studies. The forbidden bound state in the {alpha}+d potential is found essential to reproduce the order of magnitude of the data. Comments are made on R-matrix fits.

  5. DENSE MULTIPHASE FLOW SIMULATION: CONTINUUM MODEL FOR POLY-DISPERSED SYSTEMS USING KINETIC THEORY

    SciTech Connect (OSTI)

    Moses Bogere

    2011-08-31

    The overall objective of the project was to verify the applicability of the FCMOM approach to the kinetic equations describing the particle flow dynamics. For monodispersed systems the fundamental equation governing the particle flow dynamics is the Boltzmann equation. During the project, the FCMOM was successfully applied to several homogeneous and in-homogeneous problems in different flow regimes, demonstrating that the FCMOM has the potential to be used to solve efficiently the Boltzmann equation. However, some relevant issues still need to be resolved, i.e. the homogeneous cooling problem (inelastic particles cases) and the transition between different regimes. In this report, the results obtained in homogeneous conditions are discussed first. Then a discussion of the validation results for in-homogeneous conditions is provided. And finally, a discussion will be provided about the transition between different regimes. Alongside the work on development of FCMOM approach studies were undertaken in order to provide insights into anisotropy or particles kinetics in riser hydrodynamics. This report includes results of studies of multiphase flow with unequal granular temperatures and analysis of momentum re-distribution in risers due to particle-particle and fluid-particle interactions. The study of multiphase flow with unequal granular temperatures entailed both simulation and experimental studies of two particles sizes in a riser and, a brief discussion of what was accomplished will be provided. And finally, a discussion of the analysis done on momentum re-distribution of gas-particles flow in risers will be provided. In particular a discussion of the remaining work needed in order to improve accuracy and predictability of riser hydrodynamics based on two-fluid models and how they can be used to model segregation in risers.

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

    SciTech Connect (OSTI)

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

    2013-08-28

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

  7. Mechanical effects in cookoff modeling

    SciTech Connect (OSTI)

    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.

  8. The H2O2+OH ? HO2+H2O reaction in aqueous solution from a charge-dependent continuum model of solvation

    SciTech Connect (OSTI)

    Ginovska, Bojana; Camaioni, Donald M.; Dupuis, Michel

    2008-07-07

    We applied our recently developed protocol of the conductor-like continuum model of solvation to describe the title reaction in aqueous solution. The model has the unique feature of the molecular cavity being dependent on the atomic charges in the solute, and can be extended naturally to transition states and reaction pathways. It was used to calculate the reaction energetics and reaction rate in solution for the title reaction. The rate of reaction calculated using canonical variational transition state theory CVT in the context of the equilibrium solvation path (ESP) approximation, and including correction for tunneling through the small curvature approximation (SCT) was found to be 3.6 106 M-1 s-1, in very good agreement with experiment, These results suggest that the present protocol of the conductor-like continuum model of solvation with the charge-dependent cavity definition captures accurately the solvation effects at transition states and allows for quantitative estimates of reaction rates in solutions. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.

  9. Unified ab initio approach to bound and unbound states: No-core shell model with continuum and its application to 7He

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

    Baroni, Simone; Navratil, Petr; Quaglioni, Sofia

    2013-03-26

    In this study, we introduce a unified approach to nuclear bound and continuum states based on the coupling of the no-core shell model (NCSM), a bound-state technique, with the no-core shell model/resonating group method (NCSM/RGM), a nuclear scattering technique. This new ab initio method, no-core shell model with continuum (NCSMC), leads to convergence properties superior to either NCSM or NCSM/RGM while providing a balanced approach to different classes of states. In the NCSMC, the ansatz for the many-nucleon wave function includes (i) a square-integrable A-nucleon component expanded in a complete harmonic oscillator basis and (ii) a binary-cluster component with asymptoticmore » boundary conditions that can properly describe weakly bound states, resonances, and scattering. The Schrödinger equation is transformed into a system of coupled-channel integral-differential equations that we solve using a modified microscopic R-matrix formalism within a Lagrange mesh basis. We demonstrate the usefulness of the approach by investigating the unbound 7He nucleus.« less

  10. MECHANICAL PROPERTY CHARACTERIZATIONS AND PERFORMANCE MODELING OF SOFC SEALS

    SciTech Connect (OSTI)

    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.

  11. Constraining UV continuum slopes of active galactic nuclei with cloudy models of broad-line region extreme-ultraviolet emission lines

    SciTech Connect (OSTI)

    Moloney, Joshua [CASA, Department of Astrophysical and Planetary Sciences, University of Colorado, Boulder, CO 80309 (United States); Michael Shull, J., E-mail: joshua.moloney@colorado.edu, E-mail: michael.shull@colorado.edu [Also at Institute of Astronomy, University of Cambridge, Cambridge CB3 0HA, UK. (United Kingdom)

    2014-10-01

    Understanding the composition and structure of the broad-line region (BLR) of active galactic nuclei (AGNs) is important for answering many outstanding questions in supermassive black hole evolution, galaxy evolution, and ionization of the intergalactic medium. We used single-epoch UV spectra from the Cosmic Origins Spectrograph (COS) on the Hubble Space Telescope to measure EUV emission-line fluxes from four individual AGNs with 0.49 ? z ? 0.64, two AGNs with 0.32 ? z ? 0.40, and a composite of 159 AGNs. With the CLOUDY photoionization code, we calculated emission-line fluxes from BLR clouds with a range of density, hydrogen ionizing flux, and incident continuum spectral indices. The photoionization grids were fit to the observations using single-component and locally optimally emitting cloud (LOC) models. The LOC models provide good fits to the measured fluxes, while the single-component models do not. The UV spectral indices preferred by our LOC models are consistent with those measured from COS spectra. EUV emission lines such as N IV ?765, O II ?833, and O III ?834 originate primarily from gas with electron temperatures between 37,000 K and 55,000 K. This gas is found in BLR clouds with high hydrogen densities (n {sub H} ? 10{sup 12} cm{sup 3}) and hydrogen ionizing photon fluxes (?{sub H} ? 10{sup 22} cm{sup 2} s{sup 1}).

  12. Continuum damping of ideal toroidal Alfven eigenmodes

    SciTech Connect (OSTI)

    Zhang, X.D.; Zhang, Y.Z.; Mahajan, S.M. )

    1994-02-01

    A perturbation theory based on the two-dimensional (2-D) ballooning transform is systematically developed for ideal toroidal Alfven eigenmodes (TAEs). A formula, similar to the Fermi golden rule for decaying systems in quantum mechanics, is derived for the continuum damping rate of the TAE; the decay (damping) rate is expressed explicitly in terms of the coupling of the TAE to the continuum spectrum. Numerical results are compared with previous calculations. It is found that in some narrow intervals of the parameter [ital m][cflx [epsilon

  13. Modeling the mechanical response of PBX 9501

    SciTech Connect (OSTI)

    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.

  14. Wear-mechanism modelling. Final report

    SciTech Connect (OSTI)

    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)

  15. Prediction of Thermal Conductivity for Irradiated SiC/SiC Composites by Informing Continuum Models with Molecular Dynamics Data

    SciTech Connect (OSTI)

    Nguyen, Ba Nghiep; Gao, Fei; Henager, Charles H.; Kurtz, Richard J.

    2014-05-01

    This article proposes a new method to estimate the thermal conductivity of SiC/SiC composites subjected to neutron irradiation. The modeling method bridges different scales from the atomic scale to the scale of a 2D SiC/SiC composite. First, it studies the irradiation-induced point defects in perfect crystalline SiC using molecular dynamics (MD) simulations to compute the defect thermal resistance as a function of vacancy concentration and irradiation dose. The concept of defect thermal resistance is explored explicitly in the MD data using vacancy concentrations and thermal conductivity decrements due to phonon scattering. Point defect-induced swelling for chemical vapor deposited (CVD) SiC as a function of irradiation dose is approximated by scaling the corresponding MD results for perfect crystal ?-SiC to experimental data for CVD-SiC at various temperatures. The computed thermal defect resistance, thermal conductivity as a function of grain size, and definition of defect thermal resistance are used to compute the thermal conductivities of CVD-SiC, isothermal chemical vapor infiltrated (ICVI) SiC and nearly-stoichiometric SiC fibers. The computed fiber and ICVI-SiC matrix thermal conductivities are then used as input for an Eshelby-Mori-Tanaka approach to compute the thermal conductivities of 2D SiC/SiC composites subjected to neutron irradiation within the same irradiation doses. Predicted thermal conductivities for an irradiated Tyranno-SA/ICVI-SiC composite are found to be comparable to available experimental data for a similar composite ICVI-processed with these fibers.

  16. Continuum Partners | Open Energy Information

    Open Energy Info (EERE)

    Partners Place: Denver, Colorado Zip: 80202 Sector: Solar Product: A Denver based real estate development company, also involved in Solar PV projects. References: Continuum...

  17. Sustainable Transportation - Continuum Magazine | NREL

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

    A Closer Look Slideshow: Sustainable Transportation NREL research, development, and ... Continuum Sustainable Transportation Fall 2013 Issue 5 Download the print version. RSS ...

  18. Modelling of volatility in monetary transmission mechanism

    SciTech Connect (OSTI)

    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.

  19. 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 ...

  20. 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 ...

  1. Predictors and mechanisms of the drought-influenced mortality of tree species along the isohydric to anisohydic continuum in a decade-long study of a central US temperate forest

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

    Gu, L.; Pallardy, S. G.; Hosman, K. P.; Sun, Y.

    2015-01-19

    Using decade-long continuous observations of tree mortality and predawn leaf water potential (ψpd) at the Missouri Ozark AmeriFlux (MOFLUX) site, we studied how the mortality of important tree species varied along the isohydric to anisohydric continuum and how such variations may be predicted. Water stress determined inter-annual variations in tree mortality with a time delay of one year or more, which was predicted by predawn leaf water potential integral (PLWPI), mean effective precipitation interval (a time period with no daily precipitation rates exceeding a threshold) with a daily threshold precipitation at 5 mm day-1 (MEPI5), and precipitation variability index (PVI).more » Positive temperature anomaly integral (PTAI) and vapor pressure deficit integral (VPDI) also worked reasonably well, particularly for moderate droughts. The extreme drought of the year 2012 drastically increased the mortality of all species in the subsequent year. Regardless of the degree of isohydry and drought intensity, the ψpd of all species recovered rapidly after sufficiently intense rain events. This, together with a lack of immediate leaf and branch desiccation, suggests that hydraulic disconnection in the xylem was absent even during extreme drought and tree death was caused by significant but indirect effects of drought. We also found that species occupying middle positions along the isohydric to anisohydric continuum suffered less mortality than those at either extremes (i.e. extremely isohydric or extremely anisohydric). Finally, our study suggested that species differences in mortality mechanisms can be overwhelmed and masked in extreme droughts and should be examined in a broad range of drought intensity.« less

  2. Thermal, chemical, and mechanical cookoff modeling

    SciTech Connect (OSTI)

    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

  3. Plugging mechanisms in a lost circulation model

    SciTech Connect (OSTI)

    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.

  4. Dislocation Density-Based Constitutive Model for the Mechanical Behavior of Irradiated Cu

    SciTech Connect (OSTI)

    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.

  5. Failure Predictions for VHTR Core Components using a Probabilistic Contiuum Damage Mechanics Model

    SciTech Connect (OSTI)

    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.

  6. An Optimization-based Atomistic-to-Continuum Coupling Method

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

    Olson, Derek; Bochev, Pavel B.; Luskin, Mitchell; Shapeev, Alexander V.

    2014-08-21

    In this paper, we present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the latter as a constrained optimization problem with virtual Dirichlet controls on the interfaces between the atomistic and continuum subdomains. The optimization objective is to minimize the error between the atomistic and continuum solutions on the overlap between the two subdomains, while the atomistic and continuum force balance equations provide the constraints. Separation, rather then blending of the atomistic and continuum problems, and their subsequent use as constraints in the optimization problem distinguishes our approach from the existing AtC formulations. Finally,more » we present and analyze the method in the context of a one-dimensional chain of atoms modeled using a linearized two-body potential with next-nearest neighbor interactions.« less

  7. An Optimization-based Atomistic-to-Continuum Coupling Method

    SciTech Connect (OSTI)

    Olson, Derek; Bochev, Pavel B.; Luskin, Mitchell; Shapeev, Alexander V.

    2014-08-21

    In this paper, we present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the latter as a constrained optimization problem with virtual Dirichlet controls on the interfaces between the atomistic and continuum subdomains. The optimization objective is to minimize the error between the atomistic and continuum solutions on the overlap between the two subdomains, while the atomistic and continuum force balance equations provide the constraints. Separation, rather then blending of the atomistic and continuum problems, and their subsequent use as constraints in the optimization problem distinguishes our approach from the existing AtC formulations. Finally, we present and analyze the method in the context of a one-dimensional chain of atoms modeled using a linearized two-body potential with next-nearest neighbor interactions.

  8. Mechanical Models of Fault-Related Folding

    SciTech Connect (OSTI)

    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).

  9. 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...

  10. NREL Analysis: Reimagining What's Possible for Clean Energy - Continuum

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

    Magazine | NREL Summer 2015 / Issue 8 Continuum. Clean Energy Innovation at NREL NREL Analysis: Reimagining What's Possible for Clean Energy Continuum showcases NREL's unique research capabilities and most impactful clean energy innovations. Dan Says From our director Dan says Making a Computer Model of the Most Complex System Ever Built 01 Making a Computer Model of the Most Complex System Ever Built The eastern part of the North American power grid will likely host an increasing percentage

  11. Deliberate Science - Continuum Magazine | NREL

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

    Winter 2012 / Issue 2 Continuum. Clean Energy Innovation at NREL Deliberate Science Continuum showcases NREL's unique research capabilities and most impactful clean energy innovations. Dan Says From our director Dan says Reinventing Material Science 01 Reinventing Material Science It's not often that scientists set out to reinvent an entire field of study, but it's happening now. Better Biofuels through Computational Analysis 02 Better Biofuels through Computational Analysis Developing and

  12. 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) ...

  13. 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.

  14. Atom-to-continuum methods for gaining a fundamental understanding of fracture.

    SciTech Connect (OSTI)

    McDowell, David Lynn; Reedy, Earl David, Jr.; Templeton, Jeremy Alan; Jones, Reese E.; Moody, Neville Reid; Zimmerman, Jonathan A.; Belytschko, Ted.; Zhou, Xiao Wang; Lloyd, Jeffrey T.; Oswald, Jay; Delph, Terry J.; Kimmer, Christopher J.

    2011-08-01

    This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. Under this aegis we developed new theory and a number of novel techniques to describe the fracture process at the atomic scale. These developments ranged from a material-frame connection between molecular dynamics and continuum mechanics to an atomic level J integral. Each of the developments build upon each other and culminated in a cohesive zone model derived from atomic information and verified at the continuum scale. This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. The effort is predicated on the idea that processes and information at the atomic level are missing in engineering scale simulations of fracture, and, moreover, are necessary for these simulations to be predictive. In this project we developed considerable new theory and a number of novel techniques in order to describe the fracture process at the atomic scale. Chapter 2 gives a detailed account of the material-frame connection between molecular dynamics and continuum mechanics we constructed in order to best use atomic information from solid systems. With this framework, in Chapter 3, we were able to make a direct and elegant extension of the classical J down to simulations on the scale of nanometers with a discrete atomic lattice. The technique was applied to cracks and dislocations with equal success and displayed high fidelity with expectations from continuum theory. Then, as a prelude to extension of the atomic J to finite temperatures, we explored the quasi-harmonic models as efficient and accurate surrogates of atomic lattices undergoing thermo-elastic processes (Chapter 4). With this in hand, in Chapter 5 we provide evidence that, by using the appropriate

  15. Lagrangian continuum dynamics in ALEGRA.

    SciTech Connect (OSTI)

    Wong, Michael K. W.; Love, Edward

    2007-12-01

    Alegra is an ALE (Arbitrary Lagrangian-Eulerian) multi-material finite element code that emphasizes large deformations and strong shock physics. The Lagrangian continuum dynamics package in Alegra uses a Galerkin finite element spatial discretization and an explicit central-difference stepping method in time. The goal of this report is to describe in detail the characteristics of this algorithm, including the conservation and stability properties. The details provided should help both researchers and analysts understand the underlying theory and numerical implementation of the Alegra continuum hydrodynamics algorithm.

  16. Missing links in the root-soil organic matter continuum

    SciTech Connect (OSTI)

    O'Brien, Sarah L.; Iversen, Colleen M

    2009-01-01

    The soil environment remains one of the most complex and poorly understood research frontiers in ecology. Soil organic matter (SOM), which spans a continuum from fresh detritus to highly processed, mineral-associated organic matter, is the foundation of sustainable terrestrial ecosystems. Heterogeneous SOM pools are fueled by inputs from living and dead plants, driven by the activity of micro- and mesofauna, and are shaped by a multitude of abiotic factors. The specialization required to measure unseen processes that occur on a wide range of spatial and temporal scales has led to the partitioning of soil ecology research across several disciplines. In the organized oral session 'Missing links in the root-soil organic matter continuum' at the annual Ecological Society of America meeting in Albuquerque, NM, USA, we joined the call for greater communication and collaboration among ecologists who work at the root-soil interface (e.g. Coleman, 2008). Our goal was to bridge the gap between scientific disciplines and to synthesize disconnected pieces of knowledge from root-centric and soil-centric studies into an integrated understanding of belowground ecosystem processes. We focused this report around three compelling themes that arose from the session: (1) the influence of the rhizosphere on SOM cycling, (2) the role of soil heterotrophs in driving the transformation of root detritus to SOM, and (3) the controlling influence of the soil environment on SOM dynamics. We conclude with a discussion of new approaches for gathering data to bridge gaps in the root-SOM continuum and to inform the next generation of ecosystem models. Although leaf litter has often been considered to be the main source of organic inputs to soil, Ann Russell synthesized a convincing body of work demonstrating that roots, rather than surface residues, control the accumulation of SOM in a variety of ecosystems. Living roots, which are chemically diverse and highly dynamic, also influence a wide

  17. 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 ...

  18. 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 ...

  19. Micro-mechanical modeling of perforating shock damage

    SciTech Connect (OSTI)

    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.

  20. Modeling thermal/chemical/mechanical response of energetic materials

    SciTech Connect (OSTI)

    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.

  1. 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

  2. Hybrid Discrete - Continuum Algorithms for Stochastic Reaction...

    Office of Scientific and Technical Information (OSTI)

    for Stochastic Reaction Networks. Citation Details In-Document Search Title: Hybrid Discrete - Continuum Algorithms for Stochastic Reaction Networks. Abstract not provided. ...

  3. Hybrid discrete/continuum algorithms for stochastic reaction networks

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

    Safta, Cosmin; Sargsyan, Khachik; Debusschere, Bert; Najm, Habib N.

    2014-10-22

    Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker-Planck equation. The Fokker-Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components to avoid negative probability values. The numerical construction at the interface between the discretemore » and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. As a result, the performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.« less

  4. Hybrid discrete/continuum algorithms for stochastic reaction networks

    SciTech Connect (OSTI)

    Safta, Cosmin Sargsyan, Khachik Debusschere, Bert Najm, Habib N.

    2015-01-15

    Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker–Planck equation. The Fokker–Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components. The numerical construction at the interface between the discrete and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. The performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.

  5. Hybrid discrete/continuum algorithms for stochastic reaction networks

    SciTech Connect (OSTI)

    Safta, Cosmin; Sargsyan, Khachik; Debusschere, Bert; Najm, Habib N.

    2014-10-22

    Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker-Planck equation. The Fokker-Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components to avoid negative probability values. The numerical construction at the interface between the discrete and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. As a result, the performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.

  6. Modeling the Mechanical Performance of Die Casting Dies

    SciTech Connect (OSTI)

    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.

  7. Quanta to the Continuum: Opportunities for Mesoscale Science...

    Office of Scientific and Technical Information (OSTI)

    Conference: Quanta to the Continuum: Opportunities for Mesoscale Science Citation Details In-Document Search Title: Quanta to the Continuum: Opportunities for Mesoscale Science No ...

  8. Hai Wang, Z. Hua, W. Lua, M.D. Thouless - Department of Mechanical Engineering, and Department of Materials

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

    Hai Wang, Z. Hua, W. Lua, M.D. Thouless - Department of Mechanical Engineering, and Department of Materials Science and Engineering, University of Michigan One of the fundamental challenges of multi-scale modeling is the integration of atomistic-scale effects to continuum scale calculations. For example, the analysis of creep deformation requires continuum-level finite-element calculations to compute local stresses and temperatures which are then used in atomistic models to determine local atom

  9. Coupling Local to Nonlocal Continuum Models

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

    Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization ... in different parts of a structure between zero (local) and ...

  10. Mechanical properties and modeling of seal-forming lithologies

    SciTech Connect (OSTI)

    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.

  11. Mechanical Modeling of a WIPP Drum Under Pressure

    SciTech Connect (OSTI)

    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

  12. Coupling Mechanical with Electrochemical-Thermal Models for Batteries under Abuse

    SciTech Connect (OSTI)

    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.

  13. Model the Deformation and Failure of Solids

    Energy Science and Technology Software Center (OSTI)

    2001-10-19

    EMU models the deformation and failure of solids based on a reformulated theory of continuum mechanics known as the Peridynamic model. This approach allows dynamic fracture and other failure mechanisms to be simulated with a minimum of mesh effeces and without a need for supplementary kinetic relations for crack growth. Penetration by a rigid projectile is also included in the code.

  14. A Hydro-mechanical Model and Analytical Solutions for Geomechanical Modeling of Carbon Dioxide Geological Sequestration

    SciTech Connect (OSTI)

    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.

  15. Comprehensive mechanisms for combustion chemistry: Experiment, modeling, and sensitivity analysis

    SciTech Connect (OSTI)

    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.

  16. (Environmental and geophysical modeling, fracture mechanics, and boundary element methods)

    SciTech Connect (OSTI)

    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.

  17. Wave propagation in equivalent continuums representing truss lattice materials

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

    Messner, Mark C.; Barham, Matthew I.; Kumar, Mukul; Barton, Nathan R.

    2015-07-29

    Stiffness scales linearly with density in stretch-dominated lattice meta-materials offering the possibility of very light yet very stiff structures. Current additive manufacturing techniques can assemble structures consisting of these lattice materials, but the design of such structures will require accurate, efficient simulation techniques. Equivalent continuum models have several advantages over discrete truss models of stretch dominated lattices, including computational efficiency and ease of model construction. However, the development an equivalent model suitable for representing the dynamic response of a periodic truss is complicated by microinertial effects. This paper derives a dynamic equivalent continuum model for periodic truss structures and verifiesmore » it against detailed finite element simulations. The model must incorporate microinertial effects to accurately reproduce long-wavelength characteristics of the response such as anisotropic elastic soundspeeds. The formulation presented here also improves upon previous work by preserving equilibrium at truss joints for affine lattice deformation and by improving numerical stability by eliminating vertices in the effective yield surface.« less

  18. Mechanical modeling of the growth of salt structures

    SciTech Connect (OSTI)

    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.

  19. United polarizable multipole water model for molecular mechanics simulation

    SciTech Connect (OSTI)

    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.

  20. The von Neumann model of measurement in quantum mechanics

    SciTech Connect (OSTI)

    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.

  1. Experimental characterization and constitutive modeling of the mechanical behavior of molybdenum under electromagnetically applied compression-shear ramp loading

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

    Alexander, C. Scott; Ding, Jow -Lian; Asay, James Russell

    2016-03-09

    Magnetically applied pressure-shear (MAPS) is a new experimental technique that provides a platform for direct measurement of material strength at extreme pressures. The technique employs an imposed quasi-static magnetic field and a pulsed power generator that produces an intense current on a planar driver panel, which in turn generates high amplitude magnetically induced longitudinal compression and transverse shear waves into a planar sample mounted on the drive panel. In order to apply sufficiently high shear traction to the test sample, a high strength material must be used for the drive panel. Molybdenum is a potential driver material for the MAPSmore » experiment because of its high yield strength and sufficient electrical conductivity. To properly interpret the results and gain useful information from the experiments, it is critical to have a good understanding and a predictive capability of the mechanical response of the driver. In this work, the inelastic behavior of molybdenum under uniaxial compression and biaxial compression-shear ramp loading conditions is experimentally characterized. It is observed that an imposed uniaxial magnetic field ramped to approximately 10 T through a period of approximately 2500 μs and held near the peak for about 250 μs before being tested appears to anneal the molybdenum panel. In order to provide a physical basis for model development, a general theoretical framework that incorporates electromagnetic loading and the coupling between the imposed field and the inelasticity of molybdenum was developed. Based on this framework, a multi-axial continuum model for molybdenum under electromagnetic loading is presented. The model reasonably captures all of the material characteristics displayed by the experimental data obtained from various experimental configurations. Additionally, data generated from shear loading provide invaluable information not only for validating but also for guiding the development of the material

  2. Continuum physics with quenched overlap fermions

    SciTech Connect (OSTI)

    Duerr, Stephan; Hoelbling, Christian

    2005-10-01

    We calculate m{sub ud}=(m{sub u}+m{sub d})/2, m{sub s}, f{sub {pi}} and f{sub K} in the quenched continuum limit with UV-filtered overlap fermions. We see rather small scaling violations on lattices as coarse as a{sup -1}{approx_equal}1 GeV and conjecture that similar advantages would be manifest in unquenched studies.

  3. Electromagnetic Continuum Mechanics in ALEGRA and Moving toward...

    Office of Scientific and Technical Information (OSTI)

    Research Org: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Sandia National Laboratories, Livermore, CA Sponsoring Org: USDOE National Nuclear Security ...

  4. 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 ...

  5. Simulation of neoclassical transport with the continuum gyrokinetic code COGENT

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

    Dorf, M. A.; Cohen, R. H.; Dorr, M.; Rognlien, T.; Hittinger, J.; Compton, J.; Colella, P.; Martin, D.; McCorquodale, P.

    2013-01-25

    The development of the continuum gyrokinetic code COGENT for edge plasma simulations is reported. The present version of the code models a nonlinear axisymmetric 4D (R, v∥, μ) gyrokinetic equation coupled to the long-wavelength limit of the gyro-Poisson equation. Here, R is the particle gyrocenter coordinate in the poloidal plane, and v∥ and μ are the guiding center velocity parallel to the magnetic field and the magnetic moment, respectively. The COGENT code utilizes a fourth-order finite-volume (conservative) discretization combined with arbitrary mapped multiblock grid technology (nearly field-aligned on blocks) to handle the complexity of tokamak divertor geometry with high accuracy.more » Furthermore, topics presented are the implementation of increasingly detailed model collision operators, and the results of neoclassical transport simulations including the effects of a strong radial electric field characteristic of a tokamak pedestal under H-mode conditions.« less

  6. Simulation of neoclassical transport with the continuum gyrokinetic code COGENT

    SciTech Connect (OSTI)

    Dorf, M. A.; Cohen, R. H.; Dorr, M.; Rognlien, T.; Hittinger, J.; Compton, J.; Colella, P.; Martin, D.; McCorquodale, P.

    2013-01-15

    The development of the continuum gyrokinetic code COGENT for edge plasma simulations is reported. The present version of the code models a nonlinear axisymmetric 4D (R, v{sub Parallel-To }, {mu}) gyrokinetic equation coupled to the long-wavelength limit of the gyro-Poisson equation. Here, R is the particle gyrocenter coordinate in the poloidal plane, and v{sub Parallel-To} and {mu} are the guiding center velocity parallel to the magnetic field and the magnetic moment, respectively. The COGENT code utilizes a fourth-order finite-volume (conservative) discretization combined with arbitrary mapped multiblock grid technology (nearly field-aligned on blocks) to handle the complexity of tokamak divertor geometry with high accuracy. Topics presented are the implementation of increasingly detailed model collision operators, and the results of neoclassical transport simulations including the effects of a strong radial electric field characteristic of a tokamak pedestal under H-mode conditions.

  7. A Mechanical Fluid-Dynamical Model For Ground Movements At Campi...

    Open Energy Info (EERE)

    Mechanical Fluid-Dynamical Model For Ground Movements At Campi Flegrei Caldera Jump to: navigation, search OpenEI Reference LibraryAdd to library Journal Article: A Mechanical...

  8. Rock Mechanics Models and Measurements Challenges from Industry. Proceedings

    SciTech Connect (OSTI)

    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.

  9. N = 4 supersymmetric mechanics: Harmonic superspace as a universal tool of model-building

    SciTech Connect (OSTI)

    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.

  10. Development of Advanced Thermal-Hydrological-Mechanical-Chemical (THMC) Modeling Capabilities for Enhanced Geothermal Systems

    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.

  11. 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 ...

  12. From Quanta to the Continuum: Opportunities for Mesoscale Science...

    Office of Scientific and Technical Information (OSTI)

    Opportunities for Mesoscale Science Citation Details In-Document Search Title: From Quanta to the Continuum: Opportunities for Mesoscale Science This report explores the ...

  13. The NREL Spectrum of Clean Energy Innovation - Continuum Magazine...

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

    Solar cell and cooling technology solve industry problems. Continuum The NREL Spectrum of ... NREL Leads Energy Systems Integration 3 Spectrum of Clean Energy Innovation 2 Deliberate ...

  14. From Quanta to the Continuum: Opportunities for Mesoscale Science...

    Office of Scientific and Technical Information (OSTI)

    Quanta to the Continuum: Opportunities for Mesoscale Science Crabtree, George Argonne National Lab. (ANL), Argonne, IL (United States); Sarrao, John Los Alamos National Lab....

  15. Quanta to the Continuum: Opportunities for Mesoscale Science...

    Office of Scientific and Technical Information (OSTI)

    Quanta to the Continuum: Opportunities for Mesoscale Science Sarrao, John L Los Alamos National Laboratory; Crabtree, George Argonne National Laboratory 36 MATERIALS SCIENCE;...

  16. Tightly Coupled Atomistic-Continuum Simulations of Brain Blood...

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

    Tightly Coupled Atomistic-Continuum Simulations of Brain Blood Flow on Petaflop Supercomputers Authors: L. Grinberg, J. A. Insley, D. Fedosov, V. Morozov, M. E. Papka, G. E. ...

  17. 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 - ...

  18. 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 ...

  19. Implementation of an anisotropic mechanical model for shale in Geodyn

    SciTech Connect (OSTI)

    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.

  20. Force transduction and lipid binding in MscL: A continuum-molecular approach

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

    Vanegas, Juan M.; Arroyo, Marino; Fotiadis, Dimitrios

    2014-12-01

    The bacterial mechanosensitive channel MscL, a small protein mainly activated by membrane tension, is a central model system to study the transduction of mechanical stimuli into chemical signals. Mutagenic studies suggest that MscL gating strongly depends on both intra-protein and interfacial lipid-protein interactions. However, there is a gap between this detailed chemical information and current mechanical models of MscL gating. Here, we investigate the MscL bilayer-protein interface through molecular dynamics simulations, and take a combined continuum-molecular approach to connect chemistry and mechanics. We quantify the effect of membrane tension on the forces acting on the surface of the channel, andmore » identify interactions that may be critical in the force transduction between the membrane and MscL. We find that the local stress distribution on the protein surface is largely asymmetric, particularly under tension, with the cytoplasmic side showing significantly larger and more localized forces, which pull the protein radially outward. The molecular interactions that mediate this behavior arise from hydrogen bonds between the electronegative oxygens in the lipid headgroup and a cluster of positively charged lysine residues on the amphipathic S1 domain and the C-terminal end of the second trans-membrane helix. We take advantage of this strong interaction (estimated to be 10–13 kT per lipid) to actuate the channel (by applying forces on protein-bound lipids) and explore its sensitivity to the pulling magnitude and direction. We conclude by highlighting the simple motif that confers MscL with strong anchoring to the bilayer, and its presence in various integral membrane proteins including the human mechanosensitive channel K2P1 and bovine rhodopsin.« less

  1. Force transduction and lipid binding in MscL: A continuum-molecular approach

    SciTech Connect (OSTI)

    Vanegas, Juan M.; Arroyo, Marino; Fotiadis, Dimitrios

    2014-12-01

    The bacterial mechanosensitive channel MscL, a small protein mainly activated by membrane tension, is a central model system to study the transduction of mechanical stimuli into chemical signals. Mutagenic studies suggest that MscL gating strongly depends on both intra-protein and interfacial lipid-protein interactions. However, there is a gap between this detailed chemical information and current mechanical models of MscL gating. Here, we investigate the MscL bilayer-protein interface through molecular dynamics simulations, and take a combined continuum-molecular approach to connect chemistry and mechanics. We quantify the effect of membrane tension on the forces acting on the surface of the channel, and identify interactions that may be critical in the force transduction between the membrane and MscL. We find that the local stress distribution on the protein surface is largely asymmetric, particularly under tension, with the cytoplasmic side showing significantly larger and more localized forces, which pull the protein radially outward. The molecular interactions that mediate this behavior arise from hydrogen bonds between the electronegative oxygens in the lipid headgroup and a cluster of positively charged lysine residues on the amphipathic S1 domain and the C-terminal end of the second trans-membrane helix. We take advantage of this strong interaction (estimated to be 10–13 kT per lipid) to actuate the channel (by applying forces on protein-bound lipids) and explore its sensitivity to the pulling magnitude and direction. We conclude by highlighting the simple motif that confers MscL with strong anchoring to the bilayer, and its presence in various integral membrane proteins including the human mechanosensitive channel K2P1 and bovine rhodopsin.

  2. Modeling Mechanical Behavior of a Prismatic Replaceable Reflector Block

    SciTech Connect (OSTI)

    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.

  3. Thermal mechanical stress modeling of GCtM seals

    SciTech Connect (OSTI)

    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.

  4. Vibration Stabilization of a Mechanical Model of a X-Band Linear Collider Final Focus Magnet

    SciTech Connect (OSTI)

    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.

  5. Mentorship: The Education-Research Continuum

    SciTech Connect (OSTI)

    Correll, D

    2008-05-29

    Mentoring of science students stems naturally from the intertwined link between science education and science research. In fact, the mentoring relationship between a student and a scientist may be thought of analogically as a type of double helix forming the 'DNA' that defines the blueprint for the next generation of scientists. Although this analogy would not meet the rigorous tests commonly used for exploring the natural laws of the universe, the image depicted does capture how creating and sustaining the future science workforce benefits greatly from the continuum between education and research. The path science students pursue from their education careers to their research careers often involves training under an experienced and trusted advisor, i.e., a mentor. For many undergraduate science students, a summer research internship at a DOE National Laboratory is one of the many steps they will take in their Education-Research Continuum. Scientists who choose to be mentors share a commitment for both science education and science research. This commitment is especially evident within the research staff found throughout the Department of Energy's National Laboratories. Research-based internship opportunities within science, technology, engineering and mathematics (STEM) exist at most, if not all, of the Laboratories. Such opportunities for students are helping to create the next generation of highly trained professionals devoted to the task of keeping America at the forefront of scientific innovation. 'The Journal of Undergraduate Research' (JUR) provides undergraduate interns the opportunity to publish their scientific innovation and to share their passion for education and research with fellow students and scientists. The theme of this issue of the JUR (Vol. 8, 2008) is 'Science for All'. Almost 20 years have passed since the American Association for the Advancement of Science published its 1989 report, 'Science for All Americans-Project 2061'. The first

  6. Determination of Electrochemical Performance and Thermo-Mechanical-Chemical Stability of SOFCs from Defect Modeling

    SciTech Connect (OSTI)

    Eric Wachsman; Keith L. Duncan

    2006-09-30

    This research was focused on two distinct but related issues. The first issue concerned using defect modeling to understand the relationship between point defect concentration and the electrochemical, thermo-chemical and mechano-chemical properties of typical solid oxide fuel cell (SOFC) materials. The second concerned developing relationships between the microstructural features of SOFC materials and their electrochemical performance. To understand the role point defects play in ceramics, a coherent analytical framework was used to develop expressions for the dependence of thermal expansion and elastic modulus on point defect concentration in ceramics. These models, collectively termed the continuum-level electrochemical model (CLEM), were validated through fits to experimental data from electrical conductivity, I-V characteristics, elastic modulus and thermo-chemical expansion experiments for (nominally pure) ceria, gadolinia-doped ceria (GDC) and yttria-stabilized zirconia (YSZ) with consistently good fits. The same values for the material constants were used in all of the fits, further validating our approach. As predicted by the continuum-level electrochemical model, the results reveal that the concentration of defects has a significant effect on the physical properties of ceramic materials and related devices. Specifically, for pure ceria and GDC, the elastic modulus decreased while the chemical expansion increased considerably in low partial pressures of oxygen. Conversely, the physical properties of YSZ remained insensitive to changes in oxygen partial pressure within the studied range. Again, the findings concurred exactly with the predictions of our analytical model. Indeed, further analysis of the results suggests that an increase in the point defect content weakens the attractive forces between atoms in fluorite-structured oxides. The reduction treatment effects on the flexural strength and the fracture toughness of pure ceria were also evaluated at

  7. Neoclassical Simulation of Tokamak Plasmas using Continuum Gyrokinetc Code TEMPEST

    SciTech Connect (OSTI)

    Xu, X Q

    2007-11-09

    We present gyrokinetic neoclassical simulations of tokamak plasmas with self-consistent electric field for the first time using a fully nonlinear (full-f) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five dimensional computational grid in phase space. The present implementation is a Method of Lines approach where the phase-space derivatives are discretized with finite differences and implicit backwards differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving gyrokinetic Poisson equation with self-consistent poloidal variation. With our 4D ({psi}, {theta}, {epsilon}, {mu}) version of the TEMPEST code we compute radial particle and heat flux, the Geodesic-Acoustic Mode (GAM), and the development of neoclassical electric field, which we compare with neoclassical theory with a Lorentz collision model. The present work provides a numerical scheme and a new capability for self-consistently studying important aspects of neoclassical transport and rotations in toroidal magnetic fusion devices.

  8. Beyond R&D: Market Impact - Continuum Magazine | NREL

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

    Spring 2016 / Issue 9 Continuum. Clean Energy Innovation at NREL Beyond R&D: Market Impact Continuum showcases NREL's unique research capabilities and most impactful clean energy innovations. From the director Three men in a laboratory look at a computer monitor. 01 Market Demonstration: NREL Helps Transformative Technologies Go Mainstream NREL bridges scientific discovery and market adoption by helping technologies move from research through development, demonstration, and deployment. Photo

  9. Understanding Creep Mechanisms in Graphite with Experiments, Multiscale Simulations, and Modeling

    SciTech Connect (OSTI)

    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.

  10. Adhesive joint and composites modeling in SIERRA.

    SciTech Connect (OSTI)

    Ohashi, Yuki; Brown, Arthur A.; Hammerand, Daniel Carl; Adolf, Douglas Brian; Chambers, Robert S.; Foulk, James W., III

    2005-11-01

    Polymers and fiber-reinforced polymer matrix composites play an important role in many Defense Program applications. Recently an advanced nonlinear viscoelastic model for polymers has been developed and incorporated into ADAGIO, Sandia's SIERRA-based quasi-static analysis code. Standard linear elastic shell and continuum models for fiber-reinforced polymer-matrix composites have also been added to ADAGIO. This report details the use of these models for advanced adhesive joint and composites simulations carried out as part of an Advanced Simulation and Computing Advanced Deployment (ASC AD) project. More specifically, the thermo-mechanical response of an adhesive joint when loaded during repeated thermal cycling is simulated, the response of some composite rings under internal pressurization is calculated, and the performance of a composite container subjected to internal pressurization, thermal loading, and distributed mechanical loading is determined. Finally, general comparisons between the continuum and shell element approaches for modeling composites using ADAGIO are given.

  11. NSR&D FY15 Final Report. Modeling Mechanical, Thermal, and Chemical Effects of Impact

    SciTech Connect (OSTI)

    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.

  12. Shell model nuclear matrix elements for competing mechanisms contributing to double beta decay

    SciTech Connect (OSTI)

    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.

  13. Quanta to the Continuum: Opportunities for Mesoscale Science (Conference) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Conference: Quanta to the Continuum: Opportunities for Mesoscale Science Citation Details In-Document Search Title: Quanta to the Continuum: Opportunities for Mesoscale Science No abstract prepared. Authors: Sarrao, John L [1] ; Crabtree, George [2] + Show Author Affiliations Los Alamos National Laboratory Argonne National Laboratory Publication Date: 2012-09-06 OSTI Identifier: 1050503 Report Number(s): LA-UR-12-24565 TRN: US201218%%1487 DOE Contract Number: AC52-06NA25396

  14. Continuum modeling of diffusion and dispersion in dense granular...

    Office of Scientific and Technical Information (OSTI)

    Country of Publication: United States Language: English Subject: Engineering(42); Mathematics & Computing(97) Mathematics Word Cloud More Like This Full Text File size NAView Full ...

  15. THMC Modeling of EGS Reservoirs -- Continuum through Discontinuum...

    Office of Scientific and Technical Information (OSTI)

    Capturing Reservoir Stimulation, Evolution and Induced Seismicity Citation Details ... Capturing Reservoir Stimulation, Evolution and Induced Seismicity This work has ...

  16. Expectations for the hard x-ray continuum and gamma-ray line fluxes from the typE IA supernova SN 2014J in M82

    SciTech Connect (OSTI)

    The, Lih-Sin [Department of Physics and Astronomy, Clemson University, SC 29634 (United States); Burrows, Adam, E-mail: tlihsin@clemson.edu, E-mail: burrows@astro.princeton.edu [Department of Astrophysical Sciences, Princeton University, Princeton, NJ 08544 (United States)

    2014-05-10

    The hard X-ray continuum and gamma-ray lines from a Type Ia supernova dominate its integrated photon emissions and can provide unique diagnostics of the mass of the ejecta, the {sup 56}Ni yield and spatial distribution, its kinetic energy and expansion speed, and the mechanism of explosion. Such signatures and their time behavior 'X-ray' the bulk debris field in direct fashion, and do not depend on the ofttimes problematic and elaborate UV, optical, and near-infrared spectroscopy and radiative transfer that have informed the study of these events for decades. However, to date no hard photons have ever been detected from a Type Ia supernova in explosion. With the advent of the supernova SN 2014J in M82, at a distance of ?3.5 Mpc, this situation may soon change. Both NuSTAR and INTEGRAL have the potential to detect SN 2014J, and, if spectra and light curves can be measured, would usefully constrain the various explosion models published during the last ?30 yr. In support of these observational campaigns, we provide predictions for the hard X-ray continuum and gamma-line emissions for 15 Type Ia explosion models gleaned from the literature. The model set, containing as it does deflagration, delayed detonation, merger detonation, pulsational delayed detonation, and sub-Chandrasekhar helium detonation models, collectively spans a wide range of properties, and hence signatures. We provide a brief discussion of various diagnostics (with examples), but importantly make the spectral and line results available electronically to aid in the interpretation of the anticipated data.

  17. New directions in mechanics

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

    Kassner, Michael E.; Nemat-Nasser, Sia; Suo, Zhigang; Bao, Gang; Barbour, J. Charles; Brinson, L. Catherine; Espinosa, Horacio; Gao, Huajian; Granick, Steve; Gumbsch, Peter; et al

    2004-09-15

    The Division of Materials Sciences and Engineering of the US Department of Energy (DOE) sponsored a workshop to identify cutting-edge research needs and opportunities, enabled by the application of theoretical and applied mechanics. The workshop also included input from biochemical, surface science, and computational disciplines, on approaching scientific issues at the nanoscale, and the linkage of atomistic-scale with nano-, meso-, and continuum-scale mechanics. This paper is a summary of the outcome of the workshop, consisting of three main sections, each put together by a team of workshop participants. Section 1 addresses research opportunities that can be realized by the applicationmore » of mechanics fundamentals to the general area of self-assembly, directed self-assembly, and fluidics. Section 2 examines the role of mechanics in biological, bioinspired, and biohybrid material systems, closely relating to and complementing the material covered in Section 1. In this manner, it was made clear that mechanics plays a fundamental role in understanding the biological functions at all scales, in seeking to utilize biology and biological techniques to develop new materials and devices, and in the general area of bionanotechnology. While direct observational investigations are an essential ingredient of new discoveries and will continue to open new exciting research doors, it is the basic need for controlled experimentation and fundamentally- based modeling and computational simulations that will be truly empowered by a systematic use of the fundamentals of mechanics. Section 3 brings into focus new challenging issues in inelastic deformation and fracturing of materials that have emerged as a result of the development of nanodevices, biopolymers, and hybrid bio–abio systems. As a result, each section begins with some introductory overview comments, and then provides illustrative examples that were presented at the workshop and which are believed to highlight the

  18. A Reduced Order Model of Force Displacement Curves for the Failure of Mechanical Bolts in Tension.

    SciTech Connect (OSTI)

    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.

  19. THE DETONATION MECHANISM OF THE PULSATIONALLY ASSISTED GRAVITATIONALLY CONFINED DETONATION MODEL OF Type Ia SUPERNOVAE

    SciTech Connect (OSTI)

    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.

  20. Sub-discretized surface model with application to contact mechanics in multi-body simulation

    SciTech Connect (OSTI)

    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.

  1. Viscoelastic Model for Lung Parenchyma for Multi-Scale Modeling of Respiratory System Phase I: Hypo-Elastic Model for CFD Implementation

    SciTech Connect (OSTI)

    Freed, Alan D.; Einstein, Daniel R.

    2011-04-14

    An isotropic constitutive model for the parenchyma of lung has been derived from the theory of hypo-elasticity. The intent is to use it to represent the mechanical response of this soft tissue in sophisticated, computational, fluid-dynamic models of the lung. This demands that the continuum model be accurate, yet simple and effcient. An objective algorithm for its numeric integration is provided. The response of the model is determined for several boundary-value problems whose experiments are used for material characterization. The effective elastic, bulk, and shear moduli, and Poissons ratio, as tangent functions, are also derived. The model is characterized against published experimental data for lung. A bridge between this continuum model and a dodecahedral model of alveolar geometry is investigated, with preliminary findings being reported.

  2. Analysis of discrete reaction-diffusion equations for autocatalysis and continuum diffusion equations for transport

    SciTech Connect (OSTI)

    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.

  3. Reduced order modeling of mechanical degradation induced performance decay in lithium-ion battery porous electrodes

    SciTech Connect (OSTI)

    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.

  4. Reduced order modeling of mechanical degradation induced performance decay in lithium-ion battery porous electrodes

    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

  5. Stress corrosion cracking of alloy 600 in high temperature aqueous solutions: Influencing factors, mechanisms and models

    SciTech Connect (OSTI)

    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.

  6. Development of a coupled thermo-hydro-mechanical model in discontinuous media for carbon sequestration

    SciTech Connect (OSTI)

    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.

  7. Expectations for the hard x-ray continuum and gamma-ray line...

    Office of Scientific and Technical Information (OSTI)

    x-ray continuum and gamma-ray line fluxes from the typE IA supernova SN 2014J in M82 Citation Details In-Document Search Title: Expectations for the hard x-ray continuum and ...

  8. Illuminating the 130 GeV Gamma Line with Continuum Photons (Journal...

    Office of Scientific and Technical Information (OSTI)

    Illuminating the 130 GeV Gamma Line with Continuum Photons Citation Details In-Document Search Title: Illuminating the 130 GeV Gamma Line with Continuum Photons Authors: Cohen,...

  9. Anaerobic waste-activated sludge digestion - A bioconversion mechanism and kinetic model

    SciTech Connect (OSTI)

    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.

  10. A Mechanism-based Model for Deformation Twinning in Polycrystalline FCC Steel

    SciTech Connect (OSTI)

    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.

  11. NREL Leads Energy Systems Integration - Continuum Magazine | NREL

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

    Continuum showcases NREL's unique research capabilities and most impactful clean energy innovations. Dan Says From our director Dan says More than a Dream-a Renewable Electricity Future 01 More than a Dream-a Renewable Electricity Future With improved grid flexibility, storage, and transmission infrastructure, renewable energy can power the grid. A Living Laboratory for Energy Systems Integration 02 A Living Laboratory for Energy Systems Integration NREL is collecting, storing, analyzing, and

  12. NREL Leads Energy Systems Integration, Continuum Magazine: Issue 4 (Book)

    SciTech Connect (OSTI)

    Not Available

    2013-04-01

    Continuum Magazine showcases NREL's latest and most impactful clean energy innovations. This issue, 'NREL Leads Energy Systems Integration' explores the discipline of energy systems integration, in particular the role of the laboratory's new, one-of-a-kind Energy System Integration Facility. NREL scientists, engineers, and analysts deeply understand the fundamental science and technologies underpinning major energy producing and consuming systems, as well as the transmission infrastructure and communications and data networks required to integrate energy systems at all scales.

  13. Fast Simulating High Order Models Application to Micro Electro-Mechanical Systems (MEMS)

    SciTech Connect (OSTI)

    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)

  14. Statistical model selection for better prediction and discovering science mechanisms that affect reliability

    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

  15. Statistical model selection for better prediction and discovering science mechanisms that affect reliability

    SciTech Connect (OSTI)

    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.

  16. General N=2 supersymmetric quantum mechanical model: Supervariable approach to its off-shell nilpotent symmetries

    SciTech Connect (OSTI)

    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.

  17. Resonance-continuum interference in the di-photon Higgs signal at the LHC

    SciTech Connect (OSTI)

    Dixon, Lance

    2003-02-25

    A low mass Standard Model Higgs boson should be visible at the Large Hadron Collider through its production via gluon-gluon fusion and its decay to two photons. We compute the interference of this resonant process, gg {yields} H {yields} {gamma}{gamma}, with the continuum QCD background, gg {yields} {gamma}{gamma} induced by quark loops. Helicity selection rules suppress the effect, which is dominantly due to the imaginary part of the two-loop gg {yields} {gamma}{gamma} scattering amplitude. The interference is destructive, but only of order 5% in the Standard Model, which is still below the 10-20% present accuracy of the total cross section prediction. We comment on the potential size of such effects in other Higgs models.

  18. Microstructure and Mechanical Properties of n-irradiated Fe-Cr Model Alloys

    SciTech Connect (OSTI)

    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)

  19. Dynamic and impact contact mechanics of geologic materials: Grain-scale experiments and modeling

    SciTech Connect (OSTI)

    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.

  20. Computational aspects of the continuum quaternionic wave functions for hydrogen

    SciTech Connect (OSTI)

    Morais, J.

    2014-10-15

    Over the past few years considerable attention has been given to the role played by the Hydrogen Continuum Wave Functions (HCWFs) in quantum theory. The HCWFs arise via the method of separation of variables for the time-independent Schrödinger equation in spherical coordinates. The HCWFs are composed of products of a radial part involving associated Laguerre polynomials multiplied by exponential factors and an angular part that is the spherical harmonics. In the present paper we introduce the continuum wave functions for hydrogen within quaternionic analysis ((R)QHCWFs), a result which is not available in the existing literature. In particular, the underlying functions are of three real variables and take on either values in the reduced and full quaternions (identified, respectively, with R{sup 3} and R{sup 4}). We prove that the (R)QHCWFs are orthonormal to one another. The representation of these functions in terms of the HCWFs are explicitly given, from which several recurrence formulae for fast computer implementations can be derived. A summary of fundamental properties and further computation of the hydrogen-like atom transforms of the (R)QHCWFs are also discussed. We address all the above and explore some basic facts of the arising quaternionic function theory. As an application, we provide the reader with plot simulations that demonstrate the effectiveness of our approach. (R)QHCWFs are new in the literature and have some consequences that are now under investigation.

  1. Nano-mechanics of Tunable Adhesion using Non Covalent Forces

    SciTech Connect (OSTI)

    Kenneth Liechti

    2012-09-08

    The objective of this program was to examine, via experiment and atomistic and continuum analysis, coordinated noncovalent bonding over a range of length scales with a view to obtaining modulated, patterned and reversible bonding at the molecular level. The first step in this project was to develop processes for depositing self-assembled monolayers (SAMs) bearing carboxylic acid and amine moieties on Si (111) surfaces and probe tips of an interfacial force microscope (IFM). This allowed the adhesive portion of the interactions between functionalized surfaces to be fully captured in the force-displacement response (force profiles) that are measured by the IFM. The interactionswere extracted in the form of traction-separation laws using combined molecular and continuum stress analyses. In this approach, the results of molecular dynamics analyses of SAMs subjected to simple stress states are used to inform continuum models of their stress-strain behavior. Continuum analyses of the IFM experiment were then conducted, which incorporate the stress-strain behavior of the SAMs and traction-separation relations that represent the interactions between the tip and functionalized Si surface. Agreement between predicted and measured force profiles was taken to imply that the traction-separation relations have been properly extracted. Scale up to larger contact areas was considered by forming Si/SAM/Si sandwiches and then separating them via fracture experiments. The mode 1 traction-separation relations have been extracted using fracture mechanics concepts under mode 1 and mixed-mode conditions. Interesting differences were noted between the three sets of traction-separation relations.

  2. Multiscale modeling of beryllium: quantum mechanics and laser-driven shock experiments using novel diagnostics.

    SciTech Connect (OSTI)

    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.

  3. High strain-rate model for fiber-reinforced composites

    SciTech Connect (OSTI)

    Aidun, J.B.; Addessio, F.L.

    1995-07-01

    Numerical simulations of dynamic uniaxial strain loading of fiber-reinforced composites are presented that illustrate the wide range of deformation mechanisms that can be captured using a micromechanics-based homogenization technique as the material model in existing continuum mechanics computer programs. Enhancements to the material model incorporate high strain-rate plastic response, elastic nonlinearity, and rate-dependent strength degradation due to material damage, fiber debonding, and delamination. These make the model relevant to designing composite structural components for crash safety, armor, and munitions applications.

  4. The abelian confinement mechanism revisited: New aspects of the GeorgiGlashow model

    SciTech Connect (OSTI)

    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?Tmodel. Using a heat kernel expansion that takes into account the non-trivial thermal holonomy, we show that the partition function describes a three-dimensional two-component Coulomb gas. We repeat our analysis using the many-body description which yields the same result and provides a check on our formalism. At temperatures close to the deconfinement temperature, the gas becomes essentially two-dimensional recovering the partition function of the dual sine-Gordon model that was considered in a previous work. -- Highlights: We consider the problem of abelian confinement in the GeorgiGlashow model from a new perspective. We develop a many-body description of the

  5. Improvement of Stent Retriever Design and Efficacy of Mechanical Thrombectomy in a Flow Model

    SciTech Connect (OSTI)

    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.

  6. On the use of Extreme Value Theory in analyses of continuum gamma decay

    SciTech Connect (OSTI)

    Garcia-Ruiz, R. F.; Cristancho, F.

    2010-08-04

    Extreme Value theory seems to be a promising tool for analysing experimental continuum gamma decay spectra in order to obtain physical parameters at high excitation energy.

  7. Measurements of continuum lowering in solid-density plasmas created from elements and compounds

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

    Ciricosta, O.; Vinko, S. M.; Barbrel, B.; Rackstraw, D. S.; Preston, T. R.; Burian, T.; Chalupský, J.; Cho, B. I.; Chung, H. -K.; Dakovski, G. L.; et al

    2016-05-23

    The effect of a dense plasma environment on the energy levels of an embedded ion is usually described in terms of the lowering of its continuum level. For strongly coupled plasmas, the phenomenon is intimately related to the equation of state; hence, an accurate treatment is crucial for most astrophysical and inertial-fusion applications, where the case of plasma mixtures is of particular interest. In this study, we present an experiment showing that the standard density-dependent analytical models are inadequate to describe solid-density plasmas at the temperatures studied, where the reduction of the binding energies for a given species is unaffectedmore » by the different plasma environment (ion density) in either the element or compounds of that species, and can be accurately estimated by calculations only involving the energy levels of an isolated neutral atom. Lastly, the results have implications for the standard approaches to the equation of state calculations.« less

  8. Sierra/solid mechanics 4.22 user's guide.

    SciTech Connect (OSTI)

    Thomas, Jesse David

    2011-10-01

    Sierra/SolidMechanics (Sierra/SM) is a Lagrangian, three-dimensional code for the analysis of solids and structures. It provides capabilities for explicit dynamic and implicit quasistatic and dynamic analyses. The explicit dynamics capabilities allow for the efficient and robust solution of models subjected to large, suddenly applied loads. For implicit problems, Sierra/SM uses a multi-level iterative solver, which enables it to effectively solve problems with large deformations, nonlinear material behavior, and contact. Sierra/SM has a versatile library of continuum and structural elements, and an extensive library of material models. The code is written for parallel computing environments, and it allows for scalable solutions of very large problems for both implicit and explicit analyses. It is built on the SIERRA Framework, which allows for coupling with other SIERRA mechanics codes. This document describes the functionality and input structure for Sierra/SM.

  9. A Mathematical Analysis of Atomistic-to-Continuum (AtC) Multiscale Coupling Methods

    SciTech Connect (OSTI)

    Gunzburger, Max

    2013-11-13

    We have worked on several projects aimed at improving the efficiency and understanding of multiscale methods, especially those applicable to problems involving atomistic-to-continuum coupling. Activities include blending methods for AtC coupling and efficient quasi-continuum methods for problems with long-range interactions.

  10. DUST CONTINUUM EMISSION AS A TRACER OF GAS MASS IN GALAXIES

    SciTech Connect (OSTI)

    Groves, Brent A.; Schinnerer, Eva; Walter, Fabian; Leroy, Adam; Galametz, Maud; Bolatto, Alberto; Hunt, Leslie; Dale, Daniel; Calzetti, Daniela; Croxall, Kevin; Kennicutt, Robert Jr.

    2015-01-20

    We use a sample of 36 galaxies from the KINGFISH (Herschel IR), HERACLES (IRAM CO), and THINGS (Very Large Array H I) surveys to study empirical relations between Herschel infrared (IR) luminosities and the total mass of the interstellar gas (H{sub 2} + H I). Such a comparison provides a simple empirical relationship without introducing the uncertainty of dust model fitting. We find tight correlations, and provide fits to these relations, between Herschel luminosities and the total gas mass integrated over entire galaxies, with the tightest, almost linear, correlation found for the longest wavelength data (SPIRE 500). However, we find that accounting for the gas-phase metallicity (affecting the dust to gas ratio) is crucial when applying these relations to low-mass, and presumably high-redshift, galaxies. The molecular (H{sub 2}) gas mass is found to be better correlated with the peak of the IR emission (e.g., PACS160), driven mostly by the correlation of stellar mass and mean dust temperature. When examining these relations as a function of galactocentric radius, we find the same correlations, albeit with a larger scatter, up to a radius of r ∼ 0.7 r {sub 25} (containing most of a galaxy's baryonic mass). However, beyond that radius, the same correlations no longer hold, with increasing gas (predominantly H I) mass relative to the infrared emission. The tight relations found for the bulk of the galaxy's baryonic content suggest that total gas masses of disk-like (non-merging/ULIRG) galaxies can be inferred from far-infrared continuum measurements in situations where only the latter are available, e.g., in ALMA continuum observations of high-redshift galaxies.

  11. Critical review: Radionuclide transport, sediment transport, and water quality mathematical modeling; and radionuclide adsorption/desorption mechanisms

    SciTech Connect (OSTI)

    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.

  12. NREL Analysis: Reimagining What's Possible for Clean Energy, Continuum Magazine, Summer 2015 / Issue 8; NREL (National Renewable Energy Laboratory)

    SciTech Connect (OSTI)

    2015-08-01

    This issue of Continuum Magazine covers the depth and breadth of NREL's ever-expanding analytical capabilities. For example, in one project we are leading national efforts to create a computer model of one of the most complex systems ever built. This system, the eastern part of the North American power grid, will likely host an increasing percentage of renewable energy in years to come. Understanding how this system will work is important to its success - and NREL analysis is playing a major role. We are also identifying the connections among energy, the environment and the economy through analysis that will point us toward a 'water smart' future.

  13. Thermo-mechanical Modelling of Pebble Beds in Fusion Blankets and its Implementation by a Return-Mapping Algorithm

    SciTech Connect (OSTI)

    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)

  14. Cosmic reionization on computers. Ultraviolet continuum slopes and dust opacities in high redshift galaxies

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

    Khakhaleva-Li, Zimu; Gnedin, Nickolay Y.

    2016-03-30

    In this study, we compare the properties of stellar populations of model galaxies from the Cosmic Reionization On Computers (CROC) project with the exiting UV and IR data. Since CROC simulations do not follow cosmic dust directly, we adopt two variants of the dust-follows-metals ansatz to populate model galaxies with dust. Using the dust radiative transfer code Hyperion, we compute synthetic stellar spectra, UV continuum slopes, and IR fluxes for simulated galaxies. We find that the simulation results generally match observational measurements, but, perhaps, not in full detail. The differences seem to indicate that our adopted dust-follows-metals ansatzes are notmore » fully sufficient. While the discrepancies with the exiting data are marginal, the future JWST data will be of much higher precision, rendering highly significant any tentative difference between theory and observations. It is, therefore, likely, that in order to fully utilize the precision of JWST observations, fully dynamical modeling of dust formation, evolution, and destruction may be required.« less

  15. CGILS: Results from the First Phase of an International Project to Understand the Physical Mechanisms of Low Cloud Feedbacks in Single Column Models

    SciTech Connect (OSTI)

    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.

  16. Meta-analysis of high-latitude nitrogen-addition and warming studies implies ecological mechanisms overlooked by land models

    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

  17. Meta-analysis of high-latitude nitrogen-addition and warming studies imply ecological mechanisms overlooked by land models

    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

  18. Controlling the width of a femtosecond continuum generated in a small-diameter fibre

    SciTech Connect (OSTI)

    Kobtsev, Sergey M; Kukarin, S V; Fateev, N V

    2002-01-31

    The control of the width of a continuum generated in a tapered germanium-doped silica fibre with the waist diameter of {approx}3 {mu}m is experimentally demonstrated for the first time. The width of the continuum was controlled by varying the wavelength of chirped femtosecond pump pulses near the zero-point of the group velocity dispersion of the fibre. The width of the continuum at the -20-dB level was varied from 98 to 790 nm by tuning the central wavelength of 80-fs, 0.6-nJ input pulses from 789 to 847 nm. (control of laser radiation parameters)

  19. Identification and design of novel polymer-based mechanical transducers: A nano-structural model for thin film indentation

    SciTech Connect (OSTI)

    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.

  20. Reputation mechanism: From resolution for truthful online auctions to the model of optimal one-gambler problem

    SciTech Connect (OSTI)

    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.

  1. General quantitative model for coal liquefaction kinetics: the thermal cleavage/hydrogen donor capping mechanism. [59 references

    SciTech Connect (OSTI)

    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.

  2. NARROWBAND IMAGING OF ESCAPING LYMAN-CONTINUUM EMISSION IN THE SSA22 FIELD

    SciTech Connect (OSTI)

    Nestor, Daniel B.; Shapley, Alice E.; Steidel, Charles C.; Siana, Brian

    2011-07-20

    We present the results of an ultradeep, narrowband imaging survey for Lyman-continuum (LyC) emission at z {approx} 3 in the SSA22a field. We employ a custom narrowband filter centered at {lambda} = 3640 A (NB3640), which probes the LyC region for galaxies at z {>=} 3.06. We also analyze new and archival NB4980 imaging tuned to the wavelength of the Ly{alpha} emission line at z = 3.09, and archival broadband B, V, and R images of the non-ionizing UV continuum. Our NB3640 images contain 26 z {>=} 3.06 Lyman break galaxies (LBGs) as well as a set of 130 Ly{alpha} emitters (LAEs), identified by their excess NB4980 flux relative to the BV continuum. Six LBGs and 28 LAEs are detected in the NB3640 image. LBGs appear to span a range of NB3640-R colors, while LAEs appear bimodal in their NB3640-R properties. We estimate average UV-to-LyC flux density ratios, corrected for foreground contamination and intergalactic medium absorption, finding (F{sub UV}/F{sub LyC}){sup LBG}{sub corr} = 11.3{sup +10.3}{sub -5.4}, which implies an LBG LyC escape fraction f{sup LyC}{sub esc} {approx} 0.1, and (F{sub UV}/F{sub LyC}){sup LAE}{sub corr} = 2.2{sup +0.9}{sub -0.6}. The strikingly blue LAE flux density ratios defy interpretation in terms of standard stellar population models. Assuming (F{sub UV}/F{sub LyC}){sup LBG}{sub corr} applies down to L = 0.1L*, we estimate a galaxy contribution to the intergalactic hydrogen ionization rate that is consistent with independent estimates based on the Ly{alpha} forest opacity at z {approx_equal} 3. If we assume that (F{sub UV}/F{sub LyC}){sup LAE}{sub corr} holds at the faintest luminosities, the galaxy contribution significantly exceeds that inferred from the Ly{alpha} forest. We interpret our results in terms of a model where LyC photons escape over only {approx}10%-20% of solid angle. When advantageously oriented, a galaxy will exhibit a low UV-to-LyC ratio, an effect enhanced for more compact galaxies. This model, however, does not adequately

  3. From coherent to incoherent mismatched interfaces. A generalized continuum formulation of surface stresses

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

    Dingreville, Rémi; Hallil, Abdelmalek; Berbenni, Stéphane

    2014-08-19

    The equilibrium of coherent and incoherent mismatched interfaces is reformulated in the context of continuum mechanics based on the Gibbs dividing surface concept. Two surface stresses are introduced: a coherent surface stress and an incoherent surface stress, as well as a transverse excess strain. Additionally, the coherent surface stress and the transverse excess strain represent the thermodynamic driving forces of stretching the interface while the incoherent surface stress represents the driving force of stretching one crystal while holding the other fixed and thereby altering the structure of the interface. These three quantities fully characterize the elastic behavior of coherent andmore » incoherent interfaces as a function of the in-plane strain, the transverse stress and the mismatch strain. The isotropic case is developed in detail and particular attention is paid to the case of interfacial thermo-elasticity. This exercise provides an insight on the physical significance of the interfacial elastic constants introduced in the formulation and illustrates the obvious coupling between the interface structure and its associated thermodynamics quantities. Finally, an example based on atomistic simulations of Cu/Cu2O interfaces is given to demonstrate the relevance of the generalized interfacial formulation and to emphasize the dependence of the interfacial thermodynamic quantities on the incoherency strain with an actual material system.« less

  4. Mechanical properties and modeling of seal-forming lithologies. Technical progress report No. 3, March 15, 1992--June 14, 1993

    SciTech Connect (OSTI)

    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.

  5. Momentum Images of Continuum Electrons from He{sup +} and He{sup 2+} on He: Ubiquity of {pi} Structure in the Continuum

    SciTech Connect (OSTI)

    Abdallah, M.A.; Cocke, C.L.; Wolff, W.; Wolf, H.; Kravis, S.D.; Stoeckli, M.; Kamber, E.; Wolff, W.; Wolf, H.; Kravis, S.D.; Kamber, E.

    1998-10-01

    Cold target recoil ion momentum spectroscopy has been used to image the momentum distributions of continuum electrons liberated in the impact of slow He{sup +} and He{sup 2+} ions on He. The distributions were measured for fully determined vector impact parameter. The spectra show that the electron momenta lie mainly in the collision plane and display a structure which strongly suggests that it is {pi} states which are dominantly promoted into the continuum in such collisions, but that interfering {sigma} and perhaps {delta} amplitudes are also important. {copyright} {ital 1998} {ital The American Physical Society }

  6. Lifetime measurements of 17C excited states and three-body and continuum effects

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

    Smalley, D.; Iwasaki, H.; Navratil, P.; Roth, R.; Langhammer, J.; Bader, V. M.; Bazin, D.; Barryman, J. S.; Campbell, C. M.; Dohet-Eraly, J.; et al

    2015-12-18

    We studied transition rates for the lowest 1/2+ and 5/2+ excited states of 17C through lifetime measurements with the GRETINA array using the recoil-distance method. The present measurements provide a model-independent determination of transition strengths giving the values of B(M1;1/2+ → 3/2+g.s.) = 1.04+0.03–0.12 × 10–2μ2N and B(M1;5/2+ → 3/2+g.s.) = 7.12+1.27–0.96 × 10–2μ2N. The quenched M1 transition strength for the 1/2+ → 3/2+g.s. transition, with respect to the 5/2+ → 3/2+g.s. transition, has been confirmed with greater precision. Furthermore, the current data are compared to importance-truncated no-core shell model calculations addressing effects due to continuum and three-body forces.

  7. DEM Particle Fracture Model

    SciTech Connect (OSTI)

    Zhang, Boning; Herbold, Eric B.; Homel, Michael A.; Regueiro, Richard A.

    2015-12-01

    An adaptive particle fracture model in poly-ellipsoidal Discrete Element Method is developed. The poly-ellipsoidal particle will break into several sub-poly-ellipsoids by Hoek-Brown fracture criterion based on continuum stress and the maximum tensile stress in contacts. Also Weibull theory is introduced to consider the statistics and size effects on particle strength. Finally, high strain-rate split Hopkinson pressure bar experiment of silica sand is simulated using this newly developed model. Comparisons with experiments show that our particle fracture model can capture the mechanical behavior of this experiment very well, both in stress-strain response and particle size redistribution. The effects of density and packings o the samples are also studied in numerical examples.

  8. THE RADIO CONTINUUM STRUCTURE OF CENTAURUS A AT 1.4 GHz

    SciTech Connect (OSTI)

    Feain, I. J.; Cornwell, T. J.; Ekers, R. D.; Calabretta, M. R.; Norris, R. P.; O'Sullivan, S.; McClure-Griffiths, N. M.; Johnston-Hollitt, M.; Ott, J.; Lindley, E.; Gaensler, B. M.; Murphy, T.; Bland-Hawthorn, J.; Middelberg, E.; Jiraskova, S.

    2011-10-10

    A 45 deg{sup 2} radio continuum imaging campaign of the nearest radio galaxy, Centaurus A, is reported. Using the Australia Telescope Compact Array and the Parkes 64 m radio telescope at 1.4 GHz, the spatial resolution of the resultant image is {approx}600 pc ({approx}50''), resolving the {approx}>500 kpc giant radio lobes with approximately five times better physical resolution compared to any previous image, and making this the most detailed radio continuum image of any radio galaxy to date. In this paper, we present these new data and discuss briefly some of the most interesting morphological features that we have discovered in the images. The two giant outer lobes are highly structured and considerably distinct. The southern part of the giant northern lobe naturally extends out from the northern middle lobe with uniformly north-streaming emission. The well known northern loop is resolved into a series of semi-regular shells with a spacing of approximately 25 kpc. The northern part of the giant northern lobe also contains identifiable filaments and partial ring structures. As seen in previous single-dish images at lower angular resolution, the giant southern lobe is not physically connected to the core at radio wavelengths. Almost the entirety of the giant southern lobe is resolved into a largely chaotic and mottled structure which appears considerably different (morphologically) to the diffuse regularity of the northern lobe. We report the discovery of a vertex and a vortex near the western boundary of the southern lobe, two striking, high surface brightness features that are named based on their morphology and not their dynamics (which are presently unknown). The vortex and vertex are modeled as reaccelerated lobe emission due to shocks from the active galactic nucleus itself or from the passage of a dwarf elliptical galaxy through the lobe. Preliminary polarimetric and spectral index studies support a plasma reacceleration model and could explain the origin

  9. Representative-Sandwich Model for Mechanical-Crush and Short-Circuit Simulation of Lithium-ion Batteries

    SciTech Connect (OSTI)

    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.

  10. Vehicle Technologies Office Merit Review 2014: Coupled Hierarchical Models for Thermal, Mechanical, Electrical and Electrochemical Processes

    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...

  11. A simplified model for estimating population-scale energy impacts of building envelope air-tightening and mechanical ventilation retrofits

    SciTech Connect (OSTI)

    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.

  12. Coupling of Mechanical Behavior of Cell Components to Electrochemical-Thermal Models for Computer- Aided Engineering of Batteries under Abuse

    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

  13. A Model Incorporating Some of the Mechanical and Biochemical Factors Underlying Clot Formation and Dissolution in Flowing Blood

    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

  14. Coupled Mechanical-Electrochemical-Thermal Modeling for Accelerated Design of EV Batteries; NREL (National Renewable Energy Laboratory)

    SciTech Connect (OSTI)

    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.

  15. Cleavage Fracture Modeling of Pressure Vessels under Transient Thermo-Mechanical Loading

    SciTech Connect (OSTI)

    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

  16. Experimental and Modeling Characterization of PETN Mobilization Mechanisms During Recrystallization at Ambient Conditions

    SciTech Connect (OSTI)

    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.

  17. Probing primordial non-Gaussianity via iSW measurements with SKA continuum surveys

    SciTech Connect (OSTI)

    Raccanelli, Alvise; Dor, Olivier E-mail: olivier.dore@caltech.edu; Bacon, David J.; Maartens, Roy E-mail: roy.maartens@gmail.com; and others

    2015-01-01

    The Planck CMB experiment has delivered the best constraints so far on primordial non-Gaussianity, ruling out early-Universe models of inflation that generate large non-Gaussianity. Although small improvements in the CMB constraints are expected, the next frontier of precision will come from future large-scale surveys of the galaxy distribution. The advantage of such surveys is that they can measure many more modes than the CMBin particular, forthcoming radio surveys with the Square Kilometre Array will cover huge volumes. Radio continuum surveys deliver the largest volumes, but with the disadvantage of no redshift information. In order to mitigate this, we use two additional observables. First, the integrated Sachs-Wolfe effectthe cross-correlation of the radio number counts with the CMB temperature anisotropieshelps to reduce systematics on the large scales that are sensitive to non-Gaussianity. Second, optical data allows for cross-identification in order to gain some redshift information. We show that, while the single redshift bin case can provide a ?(f{sub NL})?20, and is therefore not competitive with current and future constraints on non-Gaussianity, a tomographic analysis could improve the constraints by an order of magnitude, even with only two redshift bins. A huge improvement is provided by the addition of high-redshift sources, so having cross-ID for high-z galaxies and an even higher-z radio tail is key to enabling very precise measurements of f{sub NL}. We use Fisher matrix forecasts to predict the constraining power in the case of no redshift information and the case where cross-ID allows a tomographic analysis, and we show that the constraints do not improve much with 3 or more bins. Our results show that SKA continuum surveys could provide constraints competitive with CMB and forthcoming optical surveys, potentially allowing a measurement of ?(f{sub NL})?1 to be made. Moreover, these measurements would act as a useful check of results

  18. A simplified model for estimating population-scale energy impacts of building envelope air-tightening and mechanical ventilation retrofits

    SciTech Connect (OSTI)

    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.

  19. 4He+n+n continuum within an ab initio framework

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

    Romero-Redondo, Carolina; Quaglioni, Sofia; Navratil, Petr; Hupin, Guillaume

    2014-07-16

    In this study, the low-lying continuum spectrum of the 6He nucleus is investigated for the first time within an ab initio framework that encompasses the 4He+n+n three-cluster dynamics characterizing its lowest decay channel. This is achieved through an extension of the no-core shell model combined with the resonating-group method, in which energy-independent nonlocal interactions among three nuclear fragments can be calculated microscopically, starting from realistic nucleon-nucleon interactions and consistent ab initio many-body wave functions of the clusters. The three-cluster Schrödinger equation is solved with three-body scattering boundary conditions by means of the hyperspherical-harmonics method on a Lagrange mesh. Using amore » soft similarity-renormalization-group evolved chiral nucleon-nucleon potential, we find the known Jπ = 2+ resonance as well as a result consistent with a new low-lying second 2+ resonance recently observed at GANIL at ~2.6 MeV above the He6 ground state. We also find resonances in the 2–, 1+, and 0– channels, while no low-lying resonances are present in the 0+ and 1– channels.« less

  20. Particle-scale CO2 adsorption kinetics modeling considering three reaction mechanisms

    SciTech Connect (OSTI)

    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.

  1. Constriction model of actomyosin ring for cytokinesis by fission yeast using a two-state sliding filament mechanism

    SciTech Connect (OSTI)

    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.

  2. Modeling and laboratory investigations of microbial oil recovery mechanisms in porous media

    SciTech Connect (OSTI)

    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.

  3. Modeling and laboratory investigations of microbial oil recovery mechanisms in porous media

    SciTech Connect (OSTI)

    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.

  4. Used Fuel Degradation: Experimental and Modeling Report

    Office of Energy Efficiency and Renewable Energy (EERE)

    The report describes the strategy for coupling process level models to produce an integrated Used Fuel Degradation Model (FDM), and addresses fractional degradation rate, instant release fractions, other continuum modeling approaches, and experimental support.

  5. Development of Advanced Thermal-Hydrological-Mechanical-Chemical (THMC) Modeling Capabilities for Enhanced Geothermal Systems

    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.

  6. A quantum mechanical model for the relationship between stock price and stock ownership

    SciTech Connect (OSTI)

    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.

  7. Characterizing the mechanism of thiazolidinedione-induced hepatotoxicity: An in vitro model in mitochondria

    SciTech Connect (OSTI)

    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.

  8. Melanin, a promising radioprotector: Mechanisms of actions in a mice model

    SciTech Connect (OSTI)

    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

  9. A SPECTROSCOPIC SEARCH FOR LEAKING LYMAN CONTINUUM AT z {approx} 0.7

    SciTech Connect (OSTI)

    Bridge, Carrie R.; Siana, Brian; Salvato, Mara; Rudie, Gwen C.; Teplitz, Harry I.; Scarlata, Claudia; Colbert, James; Armus, Lee; Conselice, Christopher J.; Ferguson, Henry C.; Brown, Thomas M.; Giavalisco, Mauro; De Mello, Duilia F.; Gardner, Jonathan P.

    2010-09-01

    We present the results of rest-frame, UV slitless spectroscopic observations of a sample of 32 z {approx} 0.7 Lyman break galaxy (LBG) analogs in the COSMOS field. The spectroscopic search was performed with the Solar Blind Channel on the Hubble Space Telescope. We report the detection of leaking Lyman continuum (LyC) radiation from an active galactic nucleus-starburst composite. While we find no direct detections of LyC emission in the remainder of our sample, we achieve individual lower limits (3{sigma}) of the observed non-ionizing UV-to-LyC flux density ratios, f{sub {nu}} (1500 A)/f{sub {nu}}(830 A) of 20 to 204 (median of 73.5) and 378.7 for the stack. Assuming an intrinsic Lyman break of 3.4 and an intergalactic medium transmission of LyC photons along the line of sight to the galaxy of 85%, we report an upper limit for the relative escape fraction in individual galaxies of 0.02-0.19 and a stacked 3{sigma} upper limit of 0.01. We find no indication of a relative escape fraction near unity as seen in some LBGs at z {approx} 3. Our UV spectra achieve the deepest limits to date at any redshift for the escape fraction in individual sources. The contrast between these z {approx} 0.7 low escape fraction LBG analogs with z {approx} 3 LBGs suggests that either the processes conducive to high f{sub esc} are not being selected for in the z {approx}< 1 samples or the average escape fraction is decreasing from z {approx} 3 to z {approx} 1. We discuss possible mechanisms that could affect the escape of LyC photons.

  10. Chapter 8: Pyrolysis Mechanisms of Lignin Model Compounds Using a Heated Micro-Reactor

    SciTech Connect (OSTI)

    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.

  11. Injection-Molded Long-Fiber Thermoplastic Composites: From Process Modeling to Prediction of Mechanical Properties

    SciTech Connect (OSTI)

    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.

  12. Continuum absorption in the vicinity of the toroidicity-induced Alfvén gap

    SciTech Connect (OSTI)

    Li, M.; Breizman, B. N.; Zheng, L. J.; Chen, Eugene Y.

    2015-12-04

    Excitation of Alfvén modes is commonly viewed as a concern for energetic particle confinement in burning plasmas. The 3.5 MeValpha particles produced by fusion may be affected as well as other fast ions in both present and future devices. Continuum damping of such modes is one of the key factors that determine their excitation thresholds and saturation levels. This work examines the resonant dissipative response of the Alfvén continuum to an oscillating driving current when the driving frequency is slightly outside the edges of the toroidicity-induced spectral gap. The problem is largely motivated by the need to describe the continuum absorption in the frequency sweeping events. Akey element of this problem is the negative interference of the two closely spaced continuum crossing points.Weexplain why the lower and upper edges of the gap can have very different continuum absorption features. Lastly, the difference is associated with an eigenmode whose frequency can be arbitrarily close to the upper edge of the gap whereas the lower edge of the gap is always a finite distance away from the closest eigenmode.

  13. Modeling the hydro-mechanical responses of strip and circular punch loadings on water-saturated collapsible geomaterials

    SciTech Connect (OSTI)

    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.

  14. Modeling oscillatory dynamics in brain microcircuits as a way to help uncover neurological disease mechanisms: A proposal

    SciTech Connect (OSTI)

    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.

  15. Training and Research on Probabilistic Hydro-Thermo-Mechanical Modeling of Carbon Dioxide Geological Sequestration in Fractured Porous Rocks

    SciTech Connect (OSTI)

    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

  16. A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

    SciTech Connect (OSTI)

    Scherlis, D A; Fattebert, J; Gygi, F; Cococcioni, M; Marzari, N

    2005-11-14

    The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute. Despite its simplicity, the cavitation contribution calculated by this approach is found to be in remarkable agreement with that obtained by more complex algorithms relying on a large set of parameters. The model allows for very efficient Car-Parrinello simulations of finite or extended systems in solution, and demonstrates a level of accuracy as good as that of established quantum-chemistry continuum solvent methods. They apply this approach to the study of tetracyanoethylene dimers in dichloromethane, providing valuable structural and dynamical insights on the dimerization phenomenon.

  17. SEACAS Theory Manuals: Part III. Finite Element Analysis in Nonlinear Solid Mechanics

    SciTech Connect (OSTI)

    Laursen, T.A.; Attaway, S.W.; Zadoks, R.I.

    1999-03-01

    This report outlines the application of finite element methodology to large deformation solid mechanics problems, detailing also some of the key technological issues that effective finite element formulations must address. The presentation is organized into three major portions: first, a discussion of finite element discretization from the global point of view, emphasizing the relationship between a virtual work principle and the associated fully discrete system, second, a discussion of finite element technology, emphasizing the important theoretical and practical features associated with an individual finite element; and third, detailed description of specific elements that enjoy widespread use, providing some examples of the theoretical ideas already described. Descriptions of problem formulation in nonlinear solid mechanics, nonlinear continuum mechanics, and constitutive modeling are given in three companion reports.

  18. A Process and Environment Aware Sierra/SolidMechanics Cohesive Zone Modeling Capability for Polymer/Solid Interfaces

    SciTech Connect (OSTI)

    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.

  19. Class of model problems in three-body quantum mechanics that admit exact solutions

    SciTech Connect (OSTI)

    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.

  20. Discriminating binding mechanisms of an intrinsically disordered protein via a multi-state coarse-grained model

    SciTech Connect (OSTI)

    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.

  1. Adsorption of small weak organic acids on goethite: Modeling of mechanisms

    SciTech Connect (OSTI)

    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.

  2. Electron density and temperature measurement by continuum radiation emitted from weakly ionized atmospheric pressure plasmas

    SciTech Connect (OSTI)

    Park, Sanghoo; Choe, Wonho, E-mail: wchoe@kaist.ac.kr [Department of Physics, Korea Advanced Institute of Science and Technology, 291 Daehak-ro, Yuseong-gu, Daejeon 305-701 (Korea, Republic of); Youn Moon, Se [High-enthalpy Plasma Research Center, Chonbuk National University, 567 Baekje-daero, Deokjin-gu, Jeonju 561-756 (Korea, Republic of); Park, Jaeyoung [5771 La Jolla Corona Drive, La Jolla, CA 92037 (United States)

    2014-02-24

    The electron-atom neutral bremsstrahlung continuum radiation emitted from weakly ionized plasmas is investigated for electron density and temperature diagnostics. The continuum spectrum in 4501000?nm emitted from the argon atmospheric pressure plasma is found to be in excellent agreement with the neutral bremsstrahlung formula with the electron-atom momentum transfer cross-section given by Popovi?. In 280450?nm, however, a large discrepancy between the measured and the neutral bremsstrahlung emissivities is observed. We find that without accounting for the radiative H{sub 2} dissociation continuum, the temperature, and density measurements would be largely wrong, so that it should be taken into account for accurate measurement.

  3. Adaptive Breast Radiation Therapy Using Modeling of Tissue Mechanics: A Breast Tissue Segmentation Study

    SciTech Connect (OSTI)

    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

  4. Adsorption Mechanisms of Trivalent Gold onto Iron Oxy-Hydroxides: From the Molecular Scale to the Model

    SciTech Connect (OSTI)

    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.

  5. Development Status of the PEBBLES Code for Pebble Mechanics: Improved Physical Models and Speed-up

    SciTech Connect (OSTI)

    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

  6. Development Status of the PEBBLES Code for Pebble Mechanics: Improved Physical Models and Speed-up

    SciTech Connect (OSTI)

    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

  7. Performance Evaluation of K-DEMO Cable-in-conduit Conductors Using the Florida Electro-Mechanical Cable Model

    SciTech Connect (OSTI)

    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.

  8. THERMO-HYDRO-MECHANICAL MODELING OF WORKING FLUID INJECTION AND THERMAL ENERGY EXTRACTION IN EGS FRACTURES AND ROCK MATRIX

    SciTech Connect (OSTI)

    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

  9. Deliberate Science, Continuum Magazine: Clean Energy Innovation at NREL, Winter 2012 (Book)

    SciTech Connect (OSTI)

    Not Available

    2012-02-01

    This quarterly magazine is dedicated to stepping beyond the technical journals to reveal NREL's vital work in a real-world context for our stakeholders. Continuum provides insights into the latest and most impactful clean energy innovations, while spotlighting those talented researchers and unique facilities that make it all happen. This edition focuses on deliberate science.

  10. NEAR-INFRARED H{sub 2} AND CONTINUUM SURVEY OF EXTENDED GREEN OBJECTS

    SciTech Connect (OSTI)

    Lee, Hsu-Tai; Takami, Michihiro; Duan, Hao-Yuan; Karr, Jennifer; Su, Yu-Nung; Liu, Sheng-Yuan; Yeh, Cosmos C.; Froebrich, Dirk

    2012-05-01

    The Spitzer GLIMPSE survey has revealed a number of 'Extended Green Objects' (EGOs) that display extended emission at 4.5 {mu}m. These EGOs are potential candidates for high-mass protostellar outflows. We used high-resolution (<1'') H{sub 2} 1-0 S(1) line, K-, and H-band images from the United Kingdom Infrared Telescope to study 34 EGOs to investigate their nature. We found that 12 EGOs exhibit H{sub 2} outflows (two with chains of H{sub 2} knotty structures, five with extended H{sub 2} bipolar structures, three with extended H{sub 2} lobes, and two with pairs of H{sub 2} knots). Of the 12 EGOs with H{sub 2} outflows, three exhibit similar morphologies between the 4.5 {mu}m and H{sub 2} emission. However, the remaining nine EGOs show that the H{sub 2} features are more extended than the continuum features, and the H{sub 2} emission is seldom associated with continuum emission. Furthermore, the morphologies of the near-infrared continuum and 4.5 {mu}m emission are similar to each other for those EGOs with K-band emission, implying that at least part of the IRAC-band continuum emission of EGOs comes from scattered light from the embedded young stellar objects.

  11. Partnering: An Engine for Innovation, Continuum Magazine, Fall 2014 / Issue 7; NREL (National Renewable Energy Laboratory)

    SciTech Connect (OSTI)

    2014-10-01

    This issue of Continuum highlights the many ways NREL partners with private industry and other research institutions. You will find references to many of the partnerships and examples of the scope of our engagement with industry leaders, government organizations, and startups.

  12. Continuum absorption in the vicinity of the toroidicity-induced Alfvén gap

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

    Li, M.; Breizman, B. N.; Zheng, L. J.; Chen, Eugene Y.

    2015-12-04

    Excitation of Alfvén modes is commonly viewed as a concern for energetic particle confinement in burning plasmas. The 3.5 MeValpha particles produced by fusion may be affected as well as other fast ions in both present and future devices. Continuum damping of such modes is one of the key factors that determine their excitation thresholds and saturation levels. This work examines the resonant dissipative response of the Alfvén continuum to an oscillating driving current when the driving frequency is slightly outside the edges of the toroidicity-induced spectral gap. The problem is largely motivated by the need to describe the continuummore » absorption in the frequency sweeping events. Akey element of this problem is the negative interference of the two closely spaced continuum crossing points.Weexplain why the lower and upper edges of the gap can have very different continuum absorption features. Lastly, the difference is associated with an eigenmode whose frequency can be arbitrarily close to the upper edge of the gap whereas the lower edge of the gap is always a finite distance away from the closest eigenmode.« less

  13. Characterization and modeling of mechanical behavior of single crystal titanium deformed by split-Hopkinson pressure bar

    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

  14. A coupled transport and solid mechanics formulation with improved reaction kinetics parameters for modeling oxidation and decomposition in a uranium hydride bed.

    SciTech Connect (OSTI)

    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.

  15. Adsorption Mechanisms of Trivalent Gold onto Iron Oxy-Hydroxides: From the Molecular Scale to the Model

    SciTech Connect (OSTI)

    Cances, Benjamin; Benedetti, Marc; Farges, Francois; Brown, Gordon E.., Jr.; /Stanford U., Geo. Environ. Sci. /SLAC, SSRL

    2006-12-13

    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 oxyhydroxides 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 L{sub III}-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){sub 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.

  16. OBSERVATIONAL STUDY OF THE CONTINUUM AND WATER MASER EMISSION IN THE IRAS 19217+1651 REGION

    SciTech Connect (OSTI)

    Rodriguez-Esnard, T.; Trinidad, M. A.; Migenes, V. E-mail: trinidad@astro.ugto.mx

    2012-12-20

    We report interferometric observations of the high-mass star-forming region IRAS 19217+1651. We observed the radio continuum (1.3 cm and 3.6 cm) and water maser emission using the Very Large Array (VLA-EVLA) in transition mode (configuration A). Two radio continuum sources were detected at both wavelengths, I19217-A and I19217-B. In addition, 17 maser spots were observed distributed mainly in two groups, M1 and M2, and one isolated maser. This latter could be indicating the relative position of another continuum source which we did not detect. The results indicate that I19217-A appears to be consistent with an ultracompact H II region associated with a zero-age main-sequence B0-type star. Furthermore, the 1.3 cm continuum emission of this source suggests a cometary morphology. In addition, I19217-B appears to be an H II region consisting of at least two stars, which may be contributing to its complex structure. It was also found that the H{sub 2}O masers of the group M1 are apparently associated with the continuum source I19217-A. These are tracing motions which are not gravitationally bound according to their spatial distribution and kinematics. They also seem to be describing outflows in the direction of the elongated cometary region. On the other hand, the second maser group, M2, could be tracing the base of a jet. Finally, infrared data from Spitzer, Midcourse Space Experiment, and IRIS show that IRAS 19217+1651 is embedded inside a large open bubble, like a broken ring, which possibly has affected the morphology of the cometary H II region observed at 1.3 cm.

  17. CONTINUUM CONTRIBUTIONS TO THE SDO/AIA PASSBANDS DURING SOLAR FLARES

    SciTech Connect (OSTI)

    Milligan, Ryan O.; McElroy, Sarah A.

    2013-11-01

    Data from the Multiple EUV Grating Spectrograph component of the Extreme-ultraviolet Variability Experiment (EVE) on board the Solar Dynamics Observatory (SDO) were used to quantify the contribution of continuum emission to each of the extreme ultraviolet (EUV) channels of the Atmospheric Imaging Assembly (AIA), also on SDO, during an X-class solar flare that occurred on 2011 February 15. Both the pre-flare-subtracted EVE spectra and fits to the associated free-free continuum were convolved with the AIA response functions of the seven EUV passbands at 10 s cadence throughout the course of the flare. It was found that 10%-25% of the total emission in the 94 Å, 131 Å, 193 Å, and 335 Å passbands throughout the main phase of the flare was due to free-free emission. Reliable measurements could not be made for the 171 Å channel, while the continuum contribution to the 304 Å channel was negligible due to the presence of the strong He II emission line. Up to 50% of the emission in the 211 Å channel was found to be due to free-free emission around the peak of the flare, while an additional 20% was due to the recombination continuum of He II. The analysis was extended to a number of M- and X-class flares and it was found that the level of free-free emission contributing to both the 171 Å and 211 Å passbands increased with increasing GOES class. These results suggest that the amount of continuum emission that contributes to AIA observations during flares is more significant than stated in previous studies which used synthetic, rather than observed, spectra. These findings highlight the importance of spectroscopic observations carried out in conjunction with those from imaging instruments so that the data are interpreted correctly.

  18. Analysis of fine structure in the nuclear continuum

    SciTech Connect (OSTI)

    Shevchenko, A.; Kalmykov, Y.; Neumann-Cosel, P. von; Ponomarev, V. Yu.; Richter, A.; Wambach, J.; Carter, J.; Usman, I.; Cooper, G. R. J.; Fearick, R. W.

    2008-02-15

    Fine structure has been shown to be a general phenomenon of nuclear giant resonances of different multipolarities over a wide mass range. In this article we assess various techniques that have been proposed to extract quantitative information from the fine structure in terms of characteristic scales. These include the so-called local scaling dimension, the entropy index method, Fourier analysis, and continuous and discrete wavelet transforms. As an example, results on the isoscalar giant quadrupole resonance in {sup 208}Pb from high-energy-resolution inelastic proton scattering and calculations with the quasiparticle-phonon model are analyzed. Wavelet analysis, both continuous and discrete, of the spectra is shown to be a powerful tool to extract the magnitude and localization of characteristic scales.

  19. Gradient Plasticity Model and its Implementation into MARMOT

    SciTech Connect (OSTI)

    Barker, Erin I.; Li, Dongsheng; Zbib, Hussein M.; Sun, Xin

    2013-08-01

    The influence of strain gradient on deformation behavior of nuclear structural materials, such as boby centered cubic (bcc) iron alloys has been investigated. We have developed and implemented a dislocation based strain gradient crystal plasticity material model. A mesoscale crystal plasticity model for inelastic deformation of metallic material, bcc steel, has been developed and implemented numerically. Continuum Dislocation Dynamics (CDD) with a novel constitutive law based on dislocation density evolution mechanisms was developed to investigate the deformation behaviors of single crystals, as well as polycrystalline materials by coupling CDD and crystal plasticity (CP). The dislocation density evolution law in this model is mechanism-based, with parameters measured from experiments or simulated with lower-length scale models, not an empirical law with parameters back-fitted from the flow curves.

  20. ALMA results of the pseudodisk, rotating disk, and jet in the continuum and HCO{sup +} in the protostellar system HH 212

    SciTech Connect (OSTI)

    Lee, Chin-Fei; Hirano, Naomi; Shang, Hsien; Ho, Paul T. P.; Krasnopolsky, Ruben; Zhang, Qizhou

    2014-05-10

    HH 212 is a nearby (400 pc) Class 0 protostellar system showing several components that can be compared with theoretical models of core collapse. We have mapped it in the 350 GHz continuum and HCO{sup +} J = 4-3 emission with ALMA at up to ?0.''4 resolution. A flattened envelope and a compact disk are seen in the continuum around the central source, as seen before. The HCO{sup +} kinematics shows that the flattened envelope is infalling with small rotation (i.e., spiraling) into the central source, and thus can be identified as a pseudodisk in the models of magnetized core collapse. Also, the HCO{sup +} kinematics shows that the disk is rotating and can be rotationally supported. In addition, to account for the missing HCO{sup +} emission at low-redshifted velocity, an extended infalling envelope is required, with its material flowing roughly parallel to the jet axis toward the pseudodisk. This is expected if it is magnetized with an hourglass B-field morphology. We have modeled the continuum and HCO{sup +} emission of the flattened envelope and disk simultaneously. We find that a jump in density is required across the interface between the pseudodisk and the disk. A jet is seen in HCO{sup +} extending out to ?500 AU away from the central source, with the peaks upstream of those seen before in SiO. The broad velocity range and high HCO{sup +} abundance indicate that the HCO{sup +} emission traces internal shocks in the jet.

  1. Narrowband Lyman-continuum imaging of galaxies at z ? 2.85

    SciTech Connect (OSTI)

    Mostardi, R. E.; Shapley, A. E.; Nestor, D. B.; Steidel, C. C.; Trainor, R. F.; Reddy, N. A.

    2013-12-10

    We present results from a survey for z ? 2.85 Lyman-continuum (LyC) emission in the HS1549+1933 field and place constraints on the amount of ionizing radiation escaping from star-forming galaxies. Using a custom narrowband filter (NB3420) tuned to wavelengths just below the Lyman limit at z ? 2.82, we probe the LyC spectral region of 49 Lyman break galaxies (LBGs) and 91 Ly? emitters (LAEs) spectroscopically confirmed at z ? 2.82. Four LBGs and seven LAEs are detected in NB3420. Using V-band data probing the rest-frame nonionizing UV, we observe that many NB3420-detected galaxies exhibit spatial offsets between their LyC and nonionizing UV emission and are characterized by extremely blue NB3420V colors, corresponding to low ratios of nonionizing to ionizing radiation (F {sub UV}/F {sub LyC}) that are in tension with current stellar population synthesis models. We measure average values of (F {sub UV}/F {sub LyC}) for our LBG and LAE samples, correcting for foreground galaxy contamination and H I absorption in the intergalactic medium. We find (F{sub UV}/F{sub LyC}){sub corr}{sup LBG}=8245 and (F{sub UV}/F{sub LyC}){sub corr}{sup LAE}=7.43.6. These flux density ratios correspond, respectively, to relative LyC escape fractions of f{sub esc,} {sub rel}{sup LBG}=5%--8% and f{sub esc,} {sub rel}{sup LAE}=18%--49%, absolute LyC escape fractions of f{sub esc}{sup LBG}=1%--2% and f{sub esc}{sup LAE}=5%--15%, and a comoving LyC emissivity from star-forming galaxies of 8.8-15.0 10{sup 24} erg s{sup 1} Hz{sup 1} Mpc{sup 3}. In order to study the differential properties of galaxies with and without LyC detections, we analyze narrowband Ly? imaging and rest-frame near-infrared imaging, finding that while LAEs with LyC detections have lower Ly? equivalent widths on average, there is no substantial difference in the rest-frame near-infrared colors of LBGs or LAEs with and without LyC detections. These preliminary results are consistent with an orientation-dependent model

  2. Model of fracture of metal melts and the strength of melts under dynamic conditions

    SciTech Connect (OSTI)

    Mayer, P. N. Mayer, A. E.

    2015-07-15

    The development of a continuum model of deformation and fracture of melts is needed for the description of the behavior of metals in extreme states, in particular, under high-current electron and ultrashort laser irradiation. The model proposed includes the equations of mechanics of a two-phase continuum and the equations of the kinetics of phase transitions. The change (exchange) of the volumes of dispersed and carrier phases and of the number of dispersed particles is described, and the energy and mass exchange between the phases due to phase transitions is taken into account. Molecular dynamic (MD) calculations are carried out with the use of the LAMMPS program. The continuum model is verified by MD, computational, and experimental data. The strength of aluminum, copper, and nickel is determined at various temperatures and strain rates. It is shown that an increase in the strain rate leads to an increase in the strength of a liquid metal, while an increase in temperature leads to a decrease in its strength.

  3. Incorporating physically-based microstructures in materials modeling: Bridging phase field and crystal plasticity frameworks

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

    Lim, Hojun; Abdeljawad, Fadi; Owen, Steven J.; Hanks, Byron W.; Foulk, James W.; Battaile, Corbett C.

    2016-04-25

    Here, the mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FEmore » meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.« less

  4. Studying methane migration mechanisms at Walker Ridge, Gulf of Mexico, via 3D methane hydrate reservoir modeling

    SciTech Connect (OSTI)

    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.

  5. Computational mechanics

    SciTech Connect (OSTI)

    Goudreau, G.L.

    1993-03-01

    The Computational Mechanics thrust area sponsors research into the underlying solid, structural and fluid mechanics and heat transfer necessary for the development of state-of-the-art general purpose computational software. The scale of computational capability spans office workstations, departmental computer servers, and Cray-class supercomputers. The DYNA, NIKE, and TOPAZ codes have achieved world fame through our broad collaborators program, in addition to their strong support of on-going Lawrence Livermore National Laboratory (LLNL) programs. Several technology transfer initiatives have been based on these established codes, teaming LLNL analysts and researchers with counterparts in industry, extending code capability to specific industrial interests of casting, metalforming, and automobile crash dynamics. The next-generation solid/structural mechanics code, ParaDyn, is targeted toward massively parallel computers, which will extend performance from gigaflop to teraflop power. Our work for FY-92 is described in the following eight articles: (1) Solution Strategies: New Approaches for Strongly Nonlinear Quasistatic Problems Using DYNA3D; (2) Enhanced Enforcement of Mechanical Contact: The Method of Augmented Lagrangians; (3) ParaDyn: New Generation Solid/Structural Mechanics Codes for Massively Parallel Processors; (4) Composite Damage Modeling; (5) HYDRA: A Parallel/Vector Flow Solver for Three-Dimensional, Transient, Incompressible Viscous How; (6) Development and Testing of the TRIM3D Radiation Heat Transfer Code; (7) A Methodology for Calculating the Seismic Response of Critical Structures; and (8) Reinforced Concrete Damage Modeling.

  6. Continuum resonance induced electromagnetic torque by a rotating plasma response to static resonant magnetic perturbation field

    SciTech Connect (OSTI)

    Liu Yueqiang; Connor, J. W.; Cowley, S. C.; Ham, C. J.; Hastie, R. J.; Hender, T. C.

    2012-10-15

    A numerical study is carried out, based on a simple toroidal tokamak equilibrium, to demonstrate the radial re-distribution of the electromagnetic torque density, as a result of a rotating resistive plasma (linear) response to a static resonant magnetic perturbation field. The computed electromagnetic torque peaks at several radial locations even in the presence of a single rational surface, due to resonances between the rotating response, in the plasma frame, and both Alfven and sound continuum waves. These peaks tend to merge together to form a rather global torque distribution, when the plasma resistivity is large. The continuum resonance induced net electromagnetic torque remains finite even in the limit of an ideal plasma.

  7. Fano-type coupling of a bound paramagnetic state with 2D continuum

    SciTech Connect (OSTI)

    Rozhansky, I. V.; Averkiev, N. S.; Lhderanta, E.

    2013-12-04

    We analyze an effect of a bound impurity state located at a tunnel distance from a quantum well (QW). The study is focused on the resonance case when the bound state energy lies within the continuum of the QW states. Using the developed theory we calculate spin polarization of 2D holes induced by paramagnetic (Mn) delta-layer in the vicinity of the QW and indirect exchange interaction between two impurities located at a tunnel distance from electron gas.

  8. Polycyclic aromatic hydrocarbon and mid-infrared continuum emission in a z > 4 submillimeter galaxy

    SciTech Connect (OSTI)

    Riechers, Dominik A.; Pope, Alexandra; Daddi, Emanuele; Elbaz, David; Carilli, Christopher L.; Walter, Fabian; Hodge, Jacqueline; Morrison, Glenn E.; Dickinson, Mark; Dannerbauer, Helmut

    2014-05-01

    We report the detection of 6.2 μm polycyclic aromatic hydrocarbon (PAH) and rest-frame 4-7 μm continuum emission in the z = 4.055 submillimeter galaxy GN20, using the Infrared Spectrograph on board the Spitzer Space Telescope. This represents the first detection of PAH emission at z > 4. The strength of the PAH emission feature is consistent with a very high star formation rate of ∼1600 M {sub ☉} yr{sup –1}. We find that this intense starburst powers at least ∼1/3 of the faint underlying 6 μm continuum emission, with an additional, significant (and perhaps dominant) contribution due to a power-law-like hot dust source, which we interpret to likely be a faint, dust-obscured active galactic nucleus (AGN). The inferred 6 μm AGN continuum luminosity is consistent with a sensitive upper limit on the hard X-ray emission as measured by the Chandra X-Ray Observatory if the previously undetected AGN is Compton-thick. This is in agreement with the finding at optical/infrared wavelengths that the galaxy and its nucleus are heavily dust-obscured. Despite the strong power-law component enhancing the mid-infrared continuum emission, the intense starburst associated with the photon-dominated regions that give rise to the PAH emission appears to dominate the total energy output in the infrared. GN20 is one of the most luminous starburst galaxies known at any redshift, embedded in a rich protocluster of star-forming galaxies. This investigation provides an improved understanding of the energy sources that power such exceptional systems, which represent the extreme end of massive galaxy formation at early cosmic times.

  9. Vehicle Technologies Office Merit Review 2015: Continuum Modeling as a Guide to Developing New Battery Materials

    Office of Energy Efficiency and Renewable Energy (EERE)

    Presentation given by Lawrence Berkley National Laboratory at 2015 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about...

  10. An Effective Continuum Model for the Gas Evolution in Internal Steam Drives

    SciTech Connect (OSTI)

    Tsimpanogiannis, Ioannis N.; Yortsos, Yanis C.

    2002-06-11

    This report examines the gas phase growth from a supersaturated, slightly compressible, liquid in a porous medium, driven by heat transfer and controlled by the application of a constant-rate decline of the system pressure.