National Library of Energy BETA

Sample records for dynamics cfd simulations

  1. Magnetic resonance imaging and computational fluid dynamics (CFD) simulations of rabbit nasal airflows for the development of hybrid CFD/PBPK models

    SciTech Connect (OSTI)

    Corley, Richard A.; Minard, Kevin R.; Kabilan, Senthil; Einstein, Daniel R.; Kuprat, Andrew P.; harkema, J. R.; Kimbell, Julia; Gargas, M. L.; Kinzell, John H.

    2009-06-01

    The percentages of total air?ows over the nasal respiratory and olfactory epithelium of female rabbits were cal-culated from computational ?uid dynamics (CFD) simulations of steady-state inhalation. These air?ow calcula-tions, along with nasal airway geometry determinations, are critical parameters for hybrid CFD/physiologically based pharmacokinetic models that describe the nasal dosimetry of water-soluble or reactive gases and vapors in rabbits. CFD simulations were based upon three-dimensional computational meshes derived from magnetic resonance images of three adult female New Zealand White (NZW) rabbits. In the anterior portion of the nose, the maxillary turbinates of rabbits are considerably more complex than comparable regions in rats, mice, mon-keys, or humans. This leads to a greater surface area to volume ratio in this region and thus the potential for increased extraction of water soluble or reactive gases and vapors in the anterior portion of the nose compared to many other species. Although there was considerable interanimal variability in the ?ne structures of the nasal turbinates and air?ows in the anterior portions of the nose, there was remarkable consistency between rabbits in the percentage of total inspired air?ows that reached the ethmoid turbinate region (~50%) that is presumably lined with olfactory epithelium. These latter results (air?ows reaching the ethmoid turbinate region) were higher than previous published estimates for the male F344 rat (19%) and human (7%). These di?erences in regional air?ows can have signi?cant implications in interspecies extrapolations of nasal dosimetry.

  2. Computational Fluid Dynamics (CFD) Modeling for High Rate Pulverized Coal Injection (PCI) into the Blast Furnace

    SciTech Connect (OSTI)

    Dr. Chenn Zhou

    2008-10-15

    Pulverized coal injection (PCI) into the blast furnace (BF) has been recognized as an effective way to decrease the coke and total energy consumption along with minimization of environmental impacts. However, increasing the amount of coal injected into the BF is currently limited by the lack of knowledge of some issues related to the process. It is therefore important to understand the complex physical and chemical phenomena in the PCI process. Due to the difficulty in attaining trus BF measurements, Computational fluid dynamics (CFD) modeling has been identified as a useful technology to provide such knowledge. CFD simulation is powerful for providing detailed information on flow properties and performing parametric studies for process design and optimization. In this project, comprehensive 3-D CFD models have been developed to simulate the PCI process under actual furnace conditions. These models provide raceway size and flow property distributions. The results have provided guidance for optimizing the PCI process.

  3. Thermal hydraulic simulations, error estimation and parameter sensitivity studies in Drekar::CFD

    SciTech Connect (OSTI)

    Smith, Thomas Michael; Shadid, John N.; Pawlowski, Roger P.; Cyr, Eric C.; Wildey, Timothy Michael

    2014-01-01

    This report describes work directed towards completion of the Thermal Hydraulics Methods (THM) CFD Level 3 Milestone THM.CFD.P7.05 for the Consortium for Advanced Simulation of Light Water Reactors (CASL) Nuclear Hub effort. The focus of this milestone was to demonstrate the thermal hydraulics and adjoint based error estimation and parameter sensitivity capabilities in the CFD code called Drekar::CFD. This milestone builds upon the capabilities demonstrated in three earlier milestones; THM.CFD.P4.02 [12], completed March, 31, 2012, THM.CFD.P5.01 [15] completed June 30, 2012 and THM.CFD.P5.01 [11] completed on October 31, 2012.

  4. Development of CFD-Based Simulation Tools for In-Situ Thermal...

    Office of Scientific and Technical Information (OSTI)

    CFD-Based Simulation Tools for In-Situ Thermal Processing of Oil ShaleSands None 04 OIL SHALES AND TAR SANDS In our research, we are taking the novel approach of developing and...

  5. Development of CFD-Based Simulation Tools for In-Situ Thermal...

    Office of Scientific and Technical Information (OSTI)

    Processing of Oil ShaleSands Citation Details In-Document Search Title: Development of CFD-Based Simulation Tools for In-Situ Thermal Processing of Oil ShaleSands In our ...

  6. Coupling DAEM and CFD for simulating biomass fast pyrolysis in fluidized beds

    SciTech Connect (OSTI)

    Xiong, Qingang; Zhang, Jingchao; Wiggins, Gavin; Daw, C. Stuart; Xu, Fei

    2015-12-03

    We report results from computational simulations of an experimental, lab-scale bubbling bed biomass pyrolysis reactor that include a distributed activation energy model (DAEM) for the kinetics. In this study, we utilized multiphase computational fluid dynamics (CFD) to account for the turbulent hydrodynamics, and this was combined with the DAEM kinetics in a multi-component, multi-step reaction network. Our results indicate that it is possible to numerically integrate the coupled CFD–DAEM system without significantly increasing computational overhead. It is also clear, however, that reactor operating conditions, reaction kinetics, and multiphase flow dynamics all have major impacts on the pyrolysis products exiting the reactor. We find that, with the same pre-exponential factors and mean activation energies, inclusion of distributed activation energies in the kinetics can shift the predicted average value of the exit vapor-phase tar flux and its statistical distribution, compared to single-valued activation-energy kinetics. Perhaps the most interesting observed trend is that increasing the diversity of the DAEM activation energies appears to increase the mean tar yield, all else being equal. As a result, these findings imply that accurate resolution of the reaction activation energy distributions will be important for optimizing biomass pyrolysis processes.

  7. Designing high power targets with computational fluid dynamics (CFD)

    SciTech Connect (OSTI)

    Covrig, S. D.

    2013-11-07

    High power liquid hydrogen (LH2) targets, up to 850 W, have been widely used at Jefferson Lab for the 6 GeV physics program. The typical luminosity loss of a 20 cm long LH2 target was 20% for a beam current of 100 ?A rastered on a square of side 2 mm on the target. The 35 cm long, 2500 W LH2 target for the Qweak experiment had a luminosity loss of 0.8% at 180 ?A beam rastered on a square of side 4 mm at the target. The Qweak target was the highest power liquid hydrogen target in the world and with the lowest noise figure. The Qweak target was the first one designed with CFD at Jefferson Lab. A CFD facility is being established at Jefferson Lab to design, build and test a new generation of low noise high power targets.

  8. A Study of the Role of Adjoint-Equipped CFD in VUQ Analysis of Channel Boiling Simulations -Slides

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

    Study of the Role of Adjoint- Equipped CFD in VUQ Analysis of Channel Boiling Simulations Krzysztof Fidkowski University of Michigan Milestone L3:THM.CFD.P7.08 November 21, 2013 CASL-U-2013-0192-000-b L3-THM-CFD-P7-08 A Study of the Role of Adjoint-Equipped CFD in VUQ Analysis of Channel Boiling Simulations Milestone owner: Krzysztof Fidkowski, U. Michigan Additional personnel: Isaac Asher, U. Michigan 2 CASL-U-2013-0192-000-b Milestone Execution Responsibility & Personnel * Contact:

  9. Coupling DAEM and CFD for simulating biomass fast pyrolysis in fluidized beds

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

    Xiong, Qingang; Zhang, Jingchao; Wiggins, Gavin; Daw, C. Stuart; Xu, Fei

    2015-12-03

    We report results from computational simulations of an experimental, lab-scale bubbling bed biomass pyrolysis reactor that include a distributed activation energy model (DAEM) for the kinetics. In this study, we utilized multiphase computational fluid dynamics (CFD) to account for the turbulent hydrodynamics, and this was combined with the DAEM kinetics in a multi-component, multi-step reaction network. Our results indicate that it is possible to numerically integrate the coupled CFD–DAEM system without significantly increasing computational overhead. It is also clear, however, that reactor operating conditions, reaction kinetics, and multiphase flow dynamics all have major impacts on the pyrolysis products exiting themore »reactor. We find that, with the same pre-exponential factors and mean activation energies, inclusion of distributed activation energies in the kinetics can shift the predicted average value of the exit vapor-phase tar flux and its statistical distribution, compared to single-valued activation-energy kinetics. Perhaps the most interesting observed trend is that increasing the diversity of the DAEM activation energies appears to increase the mean tar yield, all else being equal. As a result, these findings imply that accurate resolution of the reaction activation energy distributions will be important for optimizing biomass pyrolysis processes.« less

  10. Vehicle Technologies Office Merit Review 2014: CFD Simulations and Experiments to Determine the Feasibility of Various Alternate Fuels for Compression Ignition Engine Applications

    Broader source: Energy.gov [DOE]

    Presentation given by Argonne National Laboratory at 2014 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about CFD simulations...

  11. COMPUTATIONAL FLUID DYNAMICS MODELING OF SCALED HANFORD DOUBLE SHELL TANK MIXING - CFD MODELING SENSITIVITY STUDY RESULTS

    SciTech Connect (OSTI)

    JACKSON VL

    2011-08-31

    The primary purpose of the tank mixing and sampling demonstration program is to mitigate the technical risks associated with the ability of the Hanford tank farm delivery and celtification systems to measure and deliver a uniformly mixed high-level waste (HLW) feed to the Waste Treatment and Immobilization Plant (WTP) Uniform feed to the WTP is a requirement of 24590-WTP-ICD-MG-01-019, ICD-19 - Interface Control Document for Waste Feed, although the exact definition of uniform is evolving in this context. Computational Fluid Dynamics (CFD) modeling has been used to assist in evaluating scaleup issues, study operational parameters, and predict mixing performance at full-scale.

  12. CFD Simulation of 3D Flow field in a Gas Centrifuge

    SciTech Connect (OSTI)

    Dongjun Jiang; Shi Zeng

    2006-07-01

    A CFD method was used to study the whole flow field in a gas centrifuge. In this paper, the VSM (Vector Splitting Method) of the FVM (Finite Volume Method) was used to solve the 3D Navier-Stokes equations. An implicit second-order upwind scheme was adopted. The numerical simulation was successfully performed on a parallel cluster computer and a convergence result was obtained. The simulation shows that: in the withdrawal chamber, a strong detached shock wave is formed in front of the scoop; as the radial position increases, the shock becomes stronger and the distance to scoop front surface is smaller. An oblique shock forms in the clearance between the scoop and the centrifuge wall; behind the shock-wave, the radially-inward motion of gas is induced because of the imbalance of the pressure gradient and the centrifugal force. In the separation chamber, a countercurrent is introduced. This indicates that CFD method can be used to study the complex three-dimensional flow field of gas centrifuges. (authors)

  13. CFD [computational fluid dynamics] And Safety Factors. Computer modeling of complex processes needs old-fashioned experiments to stay in touch with reality.

    SciTech Connect (OSTI)

    Leishear, Robert A.; Lee, Si Y.; Poirier, Michael R.; Steeper, Timothy J.; Ervin, Robert C.; Giddings, Billy J.; Stefanko, David B.; Harp, Keith D.; Fowley, Mark D.; Van Pelt, William B.

    2012-10-07

    Computational fluid dynamics (CFD) is recognized as a powerful engineering tool. That is, CFD has advanced over the years to the point where it can now give us deep insight into the analysis of very complex processes. There is a danger, though, that an engineer can place too much confidence in a simulation. If a user is not careful, it is easy to believe that if you plug in the numbers, the answer comes out, and you are done. This assumption can lead to significant errors. As we discovered in the course of a study on behalf of the Department of Energy's Savannah River Site in South Carolina, CFD models fail to capture some of the large variations inherent in complex processes. These variations, or scatter, in experimental data emerge from physical tests and are inadequately captured or expressed by calculated mean values for a process. This anomaly between experiment and theory can lead to serious errors in engineering analysis and design unless a correction factor, or safety factor, is experimentally validated. For this study, blending times for the mixing of salt solutions in large storage tanks were the process of concern under investigation. This study focused on the blending processes needed to mix salt solutions to ensure homogeneity within waste tanks, where homogeneity is required to control radioactivity levels during subsequent processing. Two of the requirements for this task were to determine the minimum number of submerged, centrifugal pumps required to blend the salt mixtures in a full-scale tank in half a day or less, and to recommend reasonable blending times to achieve nearly homogeneous salt mixtures. A full-scale, low-flow pump with a total discharge flow rate of 500 to 800 gpm was recommended with two opposing 2.27-inch diameter nozzles. To make this recommendation, both experimental and CFD modeling were performed. Lab researchers found that, although CFD provided good estimates of an average blending time, experimental blending times varied significantly from the average.

  14. Cantera Aerosol Dynamics Simulator

    Energy Science and Technology Software Center (OSTI)

    2004-09-01

    The Cantera Aerosol Dynamics Simulator (CADS) package is a general library for aerosol modeling to address aerosol general dynamics, including formation from gas phase reactions, surface chemistry (growth and oxidation), bulk particle chemistry, transport by Brownian diffusion, thermophoresis, and diffusiophoresis with linkage to DSMC studies, and thermal radiative transport. The library is based upon Cantera, a C++ Cal Tech code that handles gas phase species transport, reaction, and thermodynamics. The method uses a discontinuous galerkinmore » formulation for the condensation and coagulation operator that conserves particles, elements, and enthalpy up to round-off error. Both O-D and 1-D time dependent applications have been developed with the library. Multiple species in the solid phase are handled as well. The O-D application, called Tdcads (Time Dependent CADS) is distributed with the library. Tdcads can address both constant volume and constant pressure adiabatic homogeneous problems. An extensive set of sample problems for Tdcads is also provided.« less

  15. Dynamic Power Grid Simulation

    Energy Science and Technology Software Center (OSTI)

    2015-09-14

    GridDyn is a part of power grid simulation toolkit. The code is designed using modern object oriented C++ methods utilizing C++11 and recent Boost libraries to ensure compatibility with multiple operating systems and environments.

  16. Dynamic Simulation Nuclear Power Plants

    Energy Science and Technology Software Center (OSTI)

    1992-03-03

    DSNP (Dynamic Simulator for Nuclear Power-Plants) is a system of programs and data files by which a nuclear power plant, or part thereof, can be simulated. The acronym DSNP is used interchangeably for the DSNP language, the DSNP libraries, the DSNP precompiler, and the DSNP document generator. The DSNP language is a special-purpose, block-oriented, digital-simulation language developed to facilitate the preparation of dynamic simulations of a large variety of nuclear power plants. It is amore » user-oriented language that permits the user to prepare simulation programs directly from power plant block diagrams and flow charts by recognizing the symbolic DSNP statements for the appropriate physical components and listing these statements in a logical sequence according to the flow of physical properties in the simulated power plant. Physical components of nuclear power plants are represented by functional blocks, or modules. Many of the more complex components are represented by several modules. The nuclear reactor, for example, has a kinetic module, a power distribution module, a feedback module, a thermodynamic module, a hydraulic module, and a radioactive heat decay module. These modules are stored in DSNP libraries in the form of a DSNP subroutine or function, a block of statements, a macro, or a combination of the above. Basic functional blocks such as integrators, pipes, function generators, connectors, and many auxiliary functions representing properties of materials used in nuclear power plants are also available. The DSNP precompiler analyzes the DSNP simulation program, performs the appropriate translations, inserts the requested modules from the library, links these modules together, searches necessary data files, and produces a simulation program in FORTRAN.« less

  17. Dynamics of Molecular Clouds: Observations, Simulations, and...

    Office of Scientific and Technical Information (OSTI)

    Conference: Dynamics of Molecular Clouds: Observations, Simulations, and NIF Experiments Citation Details In-Document Search Title: Dynamics of Molecular Clouds: Observations,...

  18. Dynamics of Molecular Clouds: Observations, Simulations, and...

    Office of Scientific and Technical Information (OSTI)

    Simulations, and NIF Experiments Citation Details In-Document Search Title: Dynamics of Molecular Clouds: Observations, Simulations, and NIF Experiments Authors: Kane, J ...

  19. Simulation and sequential dynamical systems

    SciTech Connect (OSTI)

    Mortveit, H.S.; Reidys, C.M.

    1999-06-01

    Computer simulations have a generic structure. Motivated by this the authors present a new class of discrete dynamical systems that captures this structure in a mathematically precise way. This class of systems consists of (1) a loopfree graph {Upsilon} with vertex set {l_brace}1,2,{hor_ellipsis},n{r_brace} where each vertex has a binary state, (2) a vertex labeled set of functions (F{sub i,{Upsilon}}:F{sub 2}{sup n} {yields} F{sub 2}{sup n}){sub i} and (3) a permutation {pi} {element_of} S{sub n}. The function F{sub i,{Upsilon}} updates the state of vertex i as a function of the states of vertex i and its {Upsilon}-neighbors and leaves the states of all other vertices fixed. The permutation {pi} represents the update ordering, i.e., the order in which the functions F{sub i,{Upsilon}} are applied. By composing the functions F{sub i,{Upsilon}} in the order given by {pi} one obtains the dynamical system (equation given in paper), which the authors refer to as a sequential dynamical system, or SDS for short. The authors will present bounds for the number of functionally different systems and for the number of nonisomorphic digraphs {Gamma}[F{sub {Upsilon}},{pi}] that can be obtained by varying the update order and applications of these to specific graphs and graph classes.

  20. Molecular Dynamics Simulation Studies of Electrolytes and

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

    Electrolyte/Electrode Interfaces | Department of Energy Dynamics Simulation Studies of Electrolytes and Electrolyte/Electrode Interfaces Molecular Dynamics Simulation Studies of Electrolytes and Electrolyte/Electrode Interfaces 2010 DOE Vehicle Technologies and Hydrogen Programs Annual Merit Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C. PDF icon es058_smith_2010_p.pdf More Documents & Publications Molecular dynamics simulation and ab intio studies of electrolytes

  1. Thermoacoustic engine simulations with lattice Boltzmann CFD. Tasks 3, 4 and 5 progress report

    SciTech Connect (OSTI)

    1995-02-06

    Advanced Projects Research Incorporated has completed tasks number 3, 4 and 5 of the specified tasks in the LANL subcontract. Task 3 required measurement of the acoustic attenuation for various thermoacoustic conditions and Task 4 involved the analysis of the energy transfer mechanisms for the geometries of Task 3. Finally, Task 5 specified that simulations of thermoacoustic engine configurations used at LANL were to be performed. Discussion of all 3 task results is presented.

  2. Communication: Quantum molecular dynamics simulation of liquid...

    Office of Scientific and Technical Information (OSTI)

    Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach Citation Details In-Document Search Title: Communication:...

  3. Barracuda® Computational Particle Fluid Dynamics (CPFD®) Software |

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

    Department of Energy Barracuda® Computational Particle Fluid Dynamics (CPFD®) Software Barracuda® Computational Particle Fluid Dynamics (CPFD®) Software Innovative Software Program Extends the Capabilities of CFD by Modeling Solid Particle Movement Invented at the Los Alamos Scientific Laboratory in the 1950s and '60s, computational fluid dynamics (CFD) is a mathematical expression of the physics of the movements of fluids (liquids and gases). CFD computer software simulates real-world

  4. Parallel Implementation of Power System Dynamic Simulation

    SciTech Connect (OSTI)

    Jin, Shuangshuang; Huang, Zhenyu; Diao, Ruisheng; Wu, Di; Chen, Yousu

    2013-07-21

    Dynamic simulation of power system transient stability is important for planning, monitoring, operation, and control of electrical power systems. However, modeling the system dynamics and network involves the computationally intensive time-domain solution of numerous differential and algebraic equations (DAE). This results in a transient stability implementation that may not maintain the real-time constraints of an online security assessment. This paper presents a parallel implementation of the dynamic simulation on a high-performance computing (HPC) platform using parallel simulation algorithms and computation architectures. It enables the simulation to run even faster than real time, enabling the “look-ahead” capability of upcoming stability problems in the power grid.

  5. Combined statistical and dynamical assessment of simulated

    Office of Scientific and Technical Information (OSTI)

    vegetation-rainfall in North Africa during the mid-Holocene* (Journal Article) | SciTech Connect Combined statistical and dynamical assessment of simulated vegetation-rainfall in North Africa during the mid-Holocene* Citation Details In-Document Search Title: Combined statistical and dynamical assessment of simulated vegetation-rainfall in North Africa during the mid-Holocene* A negative feedback of vegetation cover on subsequent annual precipitation is simulated for the mid-Holocene over

  6. Collaborating CPU and GPU for large-scale high-order CFD simulations with complex grids on the TianHe-1A supercomputer

    SciTech Connect (OSTI)

    Xu, Chuanfu, E-mail: xuchuanfu@nudt.edu.cn [College of Computer Science, National University of Defense Technology, Changsha 410073 (China); Deng, Xiaogang; Zhang, Lilun [College of Computer Science, National University of Defense Technology, Changsha 410073 (China); Fang, Jianbin [Parallel and Distributed Systems Group, Delft University of Technology, Delft 2628CD (Netherlands); Wang, Guangxue; Jiang, Yi [State Key Laboratory of Aerodynamics, P.O. Box 211, Mianyang 621000 (China); Cao, Wei; Che, Yonggang; Wang, Yongxian; Wang, Zhenghua; Liu, Wei; Cheng, Xinghua [College of Computer Science, National University of Defense Technology, Changsha 410073 (China)

    2014-12-01

    Programming and optimizing complex, real-world CFD codes on current many-core accelerated HPC systems is very challenging, especially when collaborating CPUs and accelerators to fully tap the potential of heterogeneous systems. In this paper, with a tri-level hybrid and heterogeneous programming model using MPI + OpenMP + CUDA, we port and optimize our high-order multi-block structured CFD software HOSTA on the GPU-accelerated TianHe-1A supercomputer. HOSTA adopts two self-developed high-order compact definite difference schemes WCNS and HDCS that can simulate flows with complex geometries. We present a dual-level parallelization scheme for efficient multi-block computation on GPUs and perform particular kernel optimizations for high-order CFD schemes. The GPU-only approach achieves a speedup of about 1.3 when comparing one Tesla M2050 GPU with two Xeon X5670 CPUs. To achieve a greater speedup, we collaborate CPU and GPU for HOSTA instead of using a naive GPU-only approach. We present a novel scheme to balance the loads between the store-poor GPU and the store-rich CPU. Taking CPU and GPU load balance into account, we improve the maximum simulation problem size per TianHe-1A node for HOSTA by 2.3×, meanwhile the collaborative approach can improve the performance by around 45% compared to the GPU-only approach. Further, to scale HOSTA on TianHe-1A, we propose a gather/scatter optimization to minimize PCI-e data transfer times for ghost and singularity data of 3D grid blocks, and overlap the collaborative computation and communication as far as possible using some advanced CUDA and MPI features. Scalability tests show that HOSTA can achieve a parallel efficiency of above 60% on 1024 TianHe-1A nodes. With our method, we have successfully simulated an EET high-lift airfoil configuration containing 800M cells and China's large civil airplane configuration containing 150M cells. To our best knowledge, those are the largest-scale CPU–GPU collaborative simulations that solve realistic CFD problems with both complex configurations and high-order schemes.

  7. Molecular dynamics simulation studies of electrolytes andelectrolyte...

    Broader source: Energy.gov (indexed) [DOE]

    Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. PDF icon es40smith.pdf More Documents & Publications Molecular Dynamics Simulation Studies of Electrolytes ...

  8. CFD analysis of laminar oscillating flows

    SciTech Connect (OSTI)

    Booten, C. W. Charles W.); Konecni, S.; Smith, B. L.; Martin, R. A.

    2001-01-01

    This paper describes a numerical simulations of oscillating flow in a constricted duct and compares the results with experimental and theoretical data. The numerical simulations were performed using the computational fluid dynamics (CFD) code CFX4.2. The numerical model simulates an experimental oscillating flow facility that was designed to test the properties and characteristics of oscillating flow in tapered ducts, also known as jet pumps. Jet pumps are useful devices in thermoacoustic machinery because they produce a secondary pressure that can counteract an unwanted effect called streaming, and significantly enhance engine efficiency. The simulations revealed that CFX could accurately model velocity, shear stress and pressure variations in laminar oscillating flow. The numerical results were compared to experimental data and theoretical predictions with varying success. The least accurate numerical results were obtained when laminar flow approached transition to turbulent flow.

  9. Molecular dynamics simulation studies of electrolytes and

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

    electrolyte/electrode interfaces | Department of Energy studies of electrolytes and electrolyte/electrode interfaces Molecular dynamics simulation studies of electrolytes and electrolyte/electrode interfaces 2009 DOE Hydrogen Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. PDF icon es_40_smith.pdf More Documents & Publications Molecular Dynamics Simulation Studies of Electrolytes and Electrolyte/Electrode

  10. Sandia Energy - Molecular Dynamics Simulations Predict Fate of...

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

    Molecular Dynamics Simulations Predict Fate of Uranium in Sediments Home Highlights - Energy Research Molecular Dynamics Simulations Predict Fate of Uranium in Sediments Previous...

  11. Predicting aerodynamic characteristic of typical wind turbine airfoils using CFD

    SciTech Connect (OSTI)

    Wolfe, W.P. [Sandia National Labs., Albuquerque, NM (United States); Ochs, S.S. [Iowa State Univ., Ames, IA (United States). Aerospace Engineering Dept.

    1997-09-01

    An investigation was conducted into the capabilities and accuracy of a representative computational fluid dynamics code to predict the flow field and aerodynamic characteristics of typical wind-turbine airfoils. Comparisons of the computed pressure and aerodynamic coefficients were made with wind tunnel data. This work highlights two areas in CFD that require further investigation and development in order to enable accurate numerical simulations of flow about current generation wind-turbine airfoils: transition prediction and turbulence modeling. The results show that the laminar-to turbulent transition point must be modeled correctly to get accurate simulations for attached flow. Calculations also show that the standard turbulence model used in most commercial CFD codes, the k-e model, is not appropriate at angles of attack with flow separation. 14 refs., 28 figs., 4 tabs.

  12. Wind Plant Power Optimization through Yaw Control using a Parametric Model for Wake Effects -- A CFD Simulation Study

    SciTech Connect (OSTI)

    Gebraad, P. M. O.; Teeuwisse, F. W.; van Wingerden, J. W.; Fleming, Paul A.; Ruben, S. D.; Marden, J. R.; Pao, L. Y.

    2016-01-01

    This article presents a wind plant control strategy that optimizes the yaw settings of wind turbines for improved energy production of the whole wind plant by taking into account wake effects. The optimization controller is based on a novel internal parametric model for wake effects, called the FLOw Redirection and Induction in Steady-state (FLORIS) model. The FLORIS model predicts the steady-state wake locations and the effective flow velocities at each turbine, and the resulting turbine electrical energy production levels, as a function of the axial induction and the yaw angle of the different rotors. The FLORIS model has a limited number of parameters that are estimated based on turbine electrical power production data. In high-fidelity computational fluid dynamics simulations of a small wind plant, we demonstrate that the optimization control based on the FLORIS model increases the energy production of the wind plant, with a reduction of loads on the turbines as an additional effect.

  13. CFD Combustion Modeling with Conditional Moment Closure using...

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

    on Combustion and Emissions in Engines Using CFD Simulations With Detailed Fuel Chemistry Advanced Combustion Modeling with STAR-CD using Transient Flemelet Models: TIF and TPV

  14. Wind Plant Power Optimization through Yaw Control using a Parametric Model for Wake Effects -- A CFD Simulation Study

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

    Gebraad, P. M. O.; Teeuwisse, F. W.; van Wingerden, J. W.; Fleming, Paul A.; Ruben, S. D.; Marden, J. R.; Pao, L. Y.

    2016-01-01

    This article presents a wind plant control strategy that optimizes the yaw settings of wind turbines for improved energy production of the whole wind plant by taking into account wake effects. The optimization controller is based on a novel internal parametric model for wake effects, called the FLOw Redirection and Induction in Steady-state (FLORIS) model. The FLORIS model predicts the steady-state wake locations and the effective flow velocities at each turbine, and the resulting turbine electrical energy production levels, as a function of the axial induction and the yaw angle of the different rotors. The FLORIS model has a limitedmore » number of parameters that are estimated based on turbine electrical power production data. In high-fidelity computational fluid dynamics simulations of a small wind plant, we demonstrate that the optimization control based on the FLORIS model increases the energy production of the wind plant, with a reduction of loads on the turbines as an additional effect.« less

  15. Dynamics Simulation in a Wave Environment

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

    Coupled Dynamic Simulation in a Wave Environment (Navatek, AEGIR, and WECs) Marine and Hydrokinetics Instrumentation Workshop 9 July 2012 David Kring, Navatek Ltd. Presentation Overview * Introduction to Navatek * AEGIR brief: resistance, seakeeping, global and local loads a 3D, NURBS-based, high-order, Rankine boundary element method ... from same lab as at MIT as WAMIT and SWAN, with pFFT acceleration coupling with controls, structures, aerodynamics, power take-offs * Some WEC applications at

  16. Multi-Phase CFD Modeling of Solid Sorbent Carbon Capture System

    SciTech Connect (OSTI)

    Ryan, Emily M.; DeCroix, David; Breault, Ronald W.; Xu, Wei; Huckaby, E. D.; Saha, Kringan; Darteville, Sebastien; Sun, Xin

    2013-07-30

    Computational fluid dynamics (CFD) simulations are used to investigate a low temperature post-combustion carbon capture reactor. The CFD models are based on a small scale solid sorbent carbon capture reactor design from ADA-ES and Southern Company. The reactor is a fluidized bed design based on a silica-supported amine sorbent. CFD models using both Eulerian-Eulerian and Eulerian-Lagrangian multi-phase modeling methods are developed to investigate the hydrodynamics and adsorption of carbon dioxide in the reactor. Models developed in both FLUENT® and BARRACUDA are presented to explore the strengths and weaknesses of state of the art CFD codes for modeling multi-phase carbon capture reactors. The results of the simulations show that the FLUENT® Eulerian-Lagrangian simulations (DDPM) are unstable for the given reactor design; while the BARRACUDA Eulerian-Lagrangian model is able to simulate the system given appropriate simplifying assumptions. FLUENT® Eulerian-Eulerian simulations also provide a stable solution for the carbon capture reactor given the appropriate simplifying assumptions.

  17. Multi-phase CFD modeling of solid sorbent carbon capture system

    SciTech Connect (OSTI)

    Ryan, E. M.; DeCroix, D.; Breault, Ronald W.; Xu, W.; Huckaby, E. David

    2013-01-01

    Computational fluid dynamics (CFD) simulations are used to investigate a low temperature post-combustion carbon capture reactor. The CFD models are based on a small scale solid sorbent carbon capture reactor design from ADA-ES and Southern Company. The reactor is a fluidized bed design based on a silica-supported amine sorbent. CFD models using both Eulerian–Eulerian and Eulerian–Lagrangian multi-phase modeling methods are developed to investigate the hydrodynamics and adsorption of carbon dioxide in the reactor. Models developed in both FLUENT® and BARRACUDA are presented to explore the strengths and weaknesses of state of the art CFD codes for modeling multi-phase carbon capture reactors. The results of the simulations show that the FLUENT® Eulerian–Lagrangian simulations (DDPM) are unstable for the given reactor design; while the BARRACUDA Eulerian–Lagrangian model is able to simulate the system given appropriate simplifying assumptions. FLUENT® Eulerian–Eulerian simulations also provide a stable solution for the carbon capture reactor given the appropriate simplifying assumptions.

  18. A texture-based framework for improving CFD data visualization in a virtual environment

    SciTech Connect (OSTI)

    Gerrick O'Ron Bivins

    2005-05-05

    In the field of computational fluid dynamics (CFD) accurate representations of fluid phenomena can be simulated hut require large amounts of data to represent the flow domain. Most datasets generated from a CFD simulation can be coarse, {approx}10,000 nodes or cells, or very fine with node counts on the order of 1,000,000. A typical dataset solution can also contain multiple solutions for each node, pertaining to various properties of the flow at a particular node. Scalar properties such as density, temperature, pressure, and velocity magnitude are properties that are typically calculated and stored in a dataset solution. Solutions are not limited to just scalar properties. Vector quantities, such as velocity, are also often calculated and stored for a CFD simulation. Accessing all of this data efficiently during runtime is a key problem for visualization in an interactive application. Understanding simulation solutions requires a post-processing tool to convert the data into something more meaningful. Ideally, the application would present an interactive visual representation of the numerical data for any dataset that was simulated while maintaining the accuracy of the calculated solution. Most CFD applications currently sacrifice interactivity for accuracy, yielding highly detailed flow descriptions hut limiting interaction for investigating the field.

  19. Computational simulation of dynamic impact problems

    SciTech Connect (OSTI)

    Muenz, T.W.; Rix, K.S.; Willam, K.J.

    1996-12-31

    Recent advances of computing methods make it possible to examine dynamic failure and complicated contact-impact load scenarios in time and space. The response simulation for these extreme load conditions needs to capture dynamic contact between the impactor and the deformable target and progressive failure in the target. Independently from the impact scenario, two basic approaches may be used to describe the failure process in an appropriate manner, namely the Discrete Failure Approach and the Smeared Failure Approach. In the contribution the dynamic impact of a pendulum test and the failure scenario in notched cylindrical specimens (Charpy-type IZOD test) are examined using the explicit dynamic finite element code DYNA3D. The study focuses on the question, whether the smeared crack approach is able to capture the dynamic failure process using von Mises plasticity with a plastic strain-based failure limiter. The computational results indicate that upon consistent mesh refinement the overall energy dissipation approaches the value observed in laboratory experiments.

  20. Brownian Dynamics Simulation of Protein Solutions: Structural and Dynamical Properties

    SciTech Connect (OSTI)

    Mereghetti, Paolo; Gabdoulline, Razif; Wade, Rebecca C.

    2010-12-01

    The study of solutions of biomacromolecules provides an important basis for understanding the behavior of many fundamental cellular processes, such as protein folding, self-assembly, biochemical reactions, and signal transduction. Here, we describe a Brownian dynamics simulation procedure and its validation for the study of the dynamic and structural properties of protein solutions. In the model used, the proteins are treated as atomically detailed rigid bodies moving in a continuum solvent. The protein-protein interaction forces are described by the sum of electrostatic interaction, electrostatic desolvation, nonpolar desolvation, and soft-core repulsion terms. The linearized Poisson-Boltzmann equation is solved to compute electrostatic terms. Simulations of homogeneous solutions of three different proteins with varying concentrations, pH, and ionic strength were performed. The results were compared to experimental data and theoretical values in terms of long-time self-diffusion coefficients, second virial coefficients, and structure factors. The results agree with the experimental trends and, in many cases, experimental values are reproduced quantitatively. There are no parameters specific to certain protein types in the interaction model, and hence the model should be applicable to the simulation of the behavior of mixtures of macromolecules in cell-like crowded environments.

  1. SDI CFD MODELING ANALYSIS

    SciTech Connect (OSTI)

    Lee, S.

    2011-05-05

    The Savannah River Remediation (SRR) Organization requested that Savannah River National Laboratory (SRNL) develop a Computational Fluid Dynamics (CFD) method to mix and blend the miscible contents of the blend tanks to ensure the contents are properly blended before they are transferred from the blend tank; such as, Tank 50H, to the Salt Waste Processing Facility (SWPF) feed tank. The work described here consists of two modeling areas. They are the mixing modeling analysis during miscible liquid blending operation, and the flow pattern analysis during transfer operation of the blended liquid. The transient CFD governing equations consisting of three momentum equations, one mass balance, two turbulence transport equations for kinetic energy and dissipation rate, and one species transport were solved by an iterative technique until the species concentrations of tank fluid were in equilibrium. The steady-state flow solutions for the entire tank fluid were used for flow pattern analysis, for velocity scaling analysis, and the initial conditions for transient blending calculations. A series of the modeling calculations were performed to estimate the blending times for various jet flow conditions, and to investigate the impact of the cooling coils on the blending time of the tank contents. The modeling results were benchmarked against the pilot scale test results. All of the flow and mixing models were performed with the nozzles installed at the mid-elevation, and parallel to the tank wall. From the CFD modeling calculations, the main results are summarized as follows: (1) The benchmark analyses for the CFD flow velocity and blending models demonstrate their consistency with Engineering Development Laboratory (EDL) and literature test results in terms of local velocity measurements and experimental observations. Thus, an application of the established criterion to SRS full scale tank will provide a better, physically-based estimate of the required mixing time, and elevation of transfer pump for minimum sludge disturbance. (2) An empirical equation for a tank with no cooling coils agrees reasonably with the current modeling results for the dual jet. (3) From the sensitivity study of the cooling coils, it was found that the tank mixing time for the coiled tank was about two times longer than that of the tank fluid with no coils under the 1/10th scale, while the coiled tank required only 50% longer than the one without coils under the full scale Tank 50H. In addition, the time difference is reduced when the pumping U{sub o}d{sub o} value is increased for a given tank. (4) The blending time for T-shape dual jet pump is about 20% longer than that of 15{sup o} upward V-shape pump under the 1/10th pilot-scale tank, while the time difference between the two pumps is about 12% for the full-scale Tank 50H. These results are consistent with the literature information. (5) A transfer pump with a solid-plate suction screen operating at 130 gpm can be located 9.5 inches above settled sludge for 2 in screen height in a 85 ft waste tank without disturbing any sludge. Detailed results are summarized in Table 13. Final pump performance calculations were made by using the established CW pump design, and operating conditions to satisfy the two requirements of minimum sludge disturbance, and adequate blending of tank contents. The final calculation results show that the blending times for the coiled and uncoiled tanks coupled with the CW pump design are 159 and 83 minutes, respectively. All the results are provided in Table 16.

  2. On sequential dynamical systems and simulation

    SciTech Connect (OSTI)

    Barrett, C.L.; Mortveit, H.S.; Reidys, C.M.

    1999-06-01

    The generic structure of computer simulations motivates a new class of discrete dynamical systems that captures this structure in a mathematically precise way. This class of systems consists of (1) a loopfree graph {Upsilon} with vertex set {l_brace}1,2,{hor_ellipsis},n{r_brace} where each vertex has a binary state, (2) a vertex labeled set of functions (F{sub i,{Upsilon}}:F{sub 2}{sup n} {r_arrow} F{sub 2}{sup n}){sub i} and (3) a permutation {pi} {element_of} S{sub n}. The function F{sub i,{Upsilon}} updates the state of vertex i as a function of the states of vertex i and its {Upsilon}-neighbors and leaves the states of all other vertices fixed. The permutation {pi} represents the update ordering, i.e., the order in which the functions F{sub i,{Upsilon}} are applied. By composing the functions F{sub i,{Upsilon}} in the order given by {pi} one obtains the dynamical system (equation given in paper) which the authors refer to as a sequential dynamical system, or SDS for short. The authors will present bounds for the number of functionally different systems and for the number of nonisomorphic digraphs {Gamma}[F{sub {Upsilon}},{pi}] that can be obtained by varying the update order and applications of these to specific graphs and graph classes. This will be done using both combinatorial/algebraic techniques and probabilistic techniques. Finally the authors give results on dynamical system properties for some special systems.

  3. Computational fluid dynamics simulation of the air/suppressant flow in an uncluttered F18 engine nacelle

    SciTech Connect (OSTI)

    Lopez, A.R.; Gritzo, L.A.; Hassan, B.

    1997-06-01

    For the purposes of designing improved Halon-alternative fire suppression strategies for aircraft applications, Computational Fluid Dynamics (CFD) simulations of the air flow, suppressant transport, and air-suppressant mixing within an uncluttered F18 engine nacelle were performed. The release of inert gases from a Solid Propellant Gas Generator (SPGG) was analyzed at two different injection locations in order to understand the effect of injection position on the flow patterns and the mixing of air and suppression agent. An uncluttered engine nacelle was simulated to provide insight into the global flow features as well as to promote comparisons with previous nacelle fire tests and recent water tunnel tests which included little or no clutter. Oxygen concentration levels, fuel/air residence times that would exist if a small fuel leak were present, velocity contours, and streamline patterns are presented inside the engine nacelle. The numerical results show the influence of the gent release location on regions of potential flame extinction due to oxygen inerting and high flame strain. The occurrence of inflow through the exhaust ducts on the aft end of the nacelle is also predicted. As expected, the predicted oxygen concentration levels were consistently higher than the measured levels since a fire was not modeled in this analysis. Despite differences in the conditions of these simulations and the experiments, good agreement was obtained between the CFD predictions and the experimental measurements.

  4. Nonequilibrium molecular dynamics simulations of confined fluids...

    Office of Scientific and Technical Information (OSTI)

    ... SIMULATION; RHEOLOGY; GOLD; SHEAR; PRESSURE DEPENDENCE; SPATIAL DISTRIBUTION; LUBRICANTS DECANE; COMPUTERIZED SIMULATION; RHEOLOGY; GOLD; COMPRESSION; SHEAR; PRESSURE ...

  5. Nonequilibrium molecular dynamics simulations of confined fluids in contact

    Office of Scientific and Technical Information (OSTI)

    with the bulk (Journal Article) | SciTech Connect Nonequilibrium molecular dynamics simulations of confined fluids in contact with the bulk Citation Details In-Document Search Title: Nonequilibrium molecular dynamics simulations of confined fluids in contact with the bulk A nonequilibrium molecular dynamics (MD) simulation study is reported of the structural and rheological properties of confined n-decane between two Au(111) surfaces in contact with its bulk under constant normal loads or

  6. Sandia Energy - Simulations Reveal Ion Dynamics in Polymer Electrolyte

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

    and their effects on material properties is important for improved design. Recent molecular-dynamics simulations have revealed new details of ion motion in model ionomers....

  7. Molecular dynamics simulation and ab intio studies of electrolytes...

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

    Vehicle Technologies Program Annual Merit Review and Peer Evaluation PDF icon es058smith2011o.pdf More Documents & Publications Molecular Dynamics Simulation Studies of ...

  8. First-principles molecular dynamics simulations of condensed...

    Office of Scientific and Technical Information (OSTI)

    First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers Citation Details In-Document Search Title:...

  9. Dynamic simulation of kinematic Stirling engines: Coupled and...

    Office of Scientific and Technical Information (OSTI)

    Dynamic simulation of kinematic Stirling engines: Coupled and decoupled analysis Citation ... Subject: 42 ENGINEERING NOT INCLUDED IN OTHER CATEGORIES; STIRLING ENGINES; MATHEMATICAL ...

  10. Molecular dynamics simulation and ab intio studies of electrolytes...

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

    Evaluation Meeting PDF icon es058bedrov2012p.pdf More Documents & Publications High Voltage Electrolytes for Li-ion Batteries Molecular Dynamics Simulation Studies of ...

  11. Simulation of spray drying in superheated steam using computational fluid dynamics

    SciTech Connect (OSTI)

    Frydman, A.; Vasseur, J.; Ducept, F.; Sionneau, M.; Moureh, J.

    1999-09-01

    This paper presents a numerical simulation and experimental validation of a spray dryer using superheated steam instead of air as drying medium, modeled with a computational fluid dynamics (CFD) code. The model describes momentum, heat and mass transfer between two phases--a discrete phase of droplets, and a continuous gas phase--through a finite volume method. For the simulation, droplet size distribution is represented by 6 discrete classes of diameter, fitting to the experimental distribution injected from the nozzle orifice, taking into account their peculiar shrinkage during drying. This model is able to predict the most important features of the dryer: fields of gas temperature and gas velocity inside the chamber, droplets trajectories and eventual deposits on to the wall. The results of simulation are compared to a pilot scale dryer, using water. In the absence of risk of power ignition in steam, the authors have tested rather high steam inlet temperature (973K), thus obtaining a high volumic efficiency. The model is validated by comparison between experimental and predicted values of temperature inside the chamber, verifying the coupling between the 3 different types of transfer without adjustment. This type of model can be used for chamber design, or scale up. Using superheated steam instead of air in a spray dryer can allow a high volumic evaporation rate (20 k.h.m{sup 3}), high energy recovery and better environment control.

  12. Expansion techniques for collisionless stellar dynamical simulations

    SciTech Connect (OSTI)

    Meiron, Yohai; Li, Baile; Holley-Bockelmann, Kelly; Spurzem, Rainer

    2014-09-10

    We present graphics processing unit (GPU) implementations of two fast force calculation methods based on series expansions of the Poisson equation. One method is the self-consistent field (SCF) method, which is a Fourier-like expansion of the density field in some basis set; the other method is the multipole expansion (MEX) method, which is a Taylor-like expansion of the Green's function. MEX, which has been advocated in the past, has not gained as much popularity as SCF. Both are particle-field methods and optimized for collisionless galactic dynamics, but while SCF is a 'pure' expansion, MEX is an expansion in just the angular part; thus, MEX is capable of capturing radial structure easily, while SCF needs a large number of radial terms. We show that despite the expansion bias, these methods are more accurate than direct techniques for the same number of particles. The performance of our GPU code, which we call ETICS, is profiled and compared to a CPU implementation. On the tested GPU hardware, a full force calculation for one million particles took ?0.1 s (depending on expansion cutoff), making simulations with as many as 10{sup 8} particles fast for a comparatively small number of nodes.

  13. Kinetic simulations of plasmoid chain dynamics

    SciTech Connect (OSTI)

    Markidis, S. [High Performance Computing and Visualization (HPCViz) Department, KTH Royal Institute of Technology, Stockholm (Sweden)] [High Performance Computing and Visualization (HPCViz) Department, KTH Royal Institute of Technology, Stockholm (Sweden); Henri, P. [Université de Nice Sophia Antipolis, CNRS, Observatoire de la Côte d'Azur, Nice (France)] [Université de Nice Sophia Antipolis, CNRS, Observatoire de la Côte d'Azur, Nice (France); Lapenta, G. [Centrum voor Plasma-Astrofysica, Department Wiskunde, Katholieke Universiteit Leuven, Leuven (Belgium)] [Centrum voor Plasma-Astrofysica, Department Wiskunde, Katholieke Universiteit Leuven, Leuven (Belgium); Divin, A. [Swedish Institute of Space Physics, Uppsala (Sweden)] [Swedish Institute of Space Physics, Uppsala (Sweden); Goldman, M.; Newman, D. [Department of Physics and CIPS, University of Colorado, Boulder 80309-0390 (United States)] [Department of Physics and CIPS, University of Colorado, Boulder 80309-0390 (United States); Laure, E. [PDC and High Performance Computing and Visualization (HPCViz) Department, KTH Royal Institute of Technology, Stockholm (Sweden)] [PDC and High Performance Computing and Visualization (HPCViz) Department, KTH Royal Institute of Technology, Stockholm (Sweden)

    2013-08-15

    The dynamics of a plasmoid chain is studied with three dimensional Particle-in-Cell simulations. The evolution of the system with and without a uniform guide field, whose strength is 1/3 the asymptotic magnetic field, is investigated. The plasmoid chain forms by spontaneous magnetic reconnection: the tearing instability rapidly disrupts the initial current sheet generating several small-scale plasmoids that rapidly grow in size coalescing and kinking. The plasmoid kink is mainly driven by the coalescence process. It is found that the presence of guide field strongly influences the evolution of the plasmoid chain. Without a guide field, a main reconnection site dominates and smaller reconnection regions are included in larger ones, leading to an hierarchical structure of the plasmoid-dominated current sheet. On the contrary in presence of a guide field, plasmoids have approximately the same size and the hierarchical structure does not emerge, a strong core magnetic field develops in the center of the plasmoid in the direction of the existing guide field, and bump-on-tail instability, leading to the formation of electron holes, is detected in proximity of the plasmoids.

  14. Dynamic Simulation over Long Time Periods with 100% Solar Generation.

    SciTech Connect (OSTI)

    Concepcion, Ricky James; Elliott, Ryan Thomas

    2015-12-01

    This project aimed to identify the path forward for dynamic simulation tools to accommodate these needs by characterizing the properties of power systems (with high PV penetration), analyzing how these properties affect dynamic simulation software, and offering solutions for potential problems.

  15. Molecular dynamics simulation and ab intio studies of electrolytes and

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

    electrolyte/electrode interfaces | Department of Energy 1 DOE Hydrogen and Fuel Cells Program, and Vehicle Technologies Program Annual Merit Review and Peer Evaluation PDF icon es058_smith_2011_o.pdf More Documents & Publications Molecular Dynamics Simulation Studies of Electrolytes and Electrolyte/Electrode Interfaces Molecular dynamics simulation studies of electrolytes and electrolyte/electrode interfaces

  16. Software Framework for Advanced Power Plant Simulations

    SciTech Connect (OSTI)

    John Widmann; Sorin Munteanu; Aseem Jain; Pankaj Gupta; Mark Moales; Erik Ferguson; Lewis Collins; David Sloan; Woodrow Fiveland; Yi-dong Lang; Larry Biegler; Michael Locke; Simon Lingard; Jay Yun

    2010-08-01

    This report summarizes the work accomplished during the Phase II development effort of the Advanced Process Engineering Co-Simulator (APECS). The objective of the project is to develop the tools to efficiently combine high-fidelity computational fluid dynamics (CFD) models with process modeling software. During the course of the project, a robust integration controller was developed that can be used in any CAPE-OPEN compliant process modeling environment. The controller mediates the exchange of information between the process modeling software and the CFD software. Several approaches to reducing the time disparity between CFD simulations and process modeling have been investigated and implemented. These include enabling the CFD models to be run on a remote cluster and enabling multiple CFD models to be run simultaneously. Furthermore, computationally fast reduced-order models (ROMs) have been developed that can be 'trained' using the results from CFD simulations and then used directly within flowsheets. Unit operation models (both CFD and ROMs) can be uploaded to a model database and shared between multiple users.

  17. Validation of Hydrodynamic Load Models Using CFD for the OC4-DeepCwind Semisubmersible: Preprint

    SciTech Connect (OSTI)

    Benitz, M. A.; Schmidt, D. P.; Lackner, M. A.; Stewart, G. M.; Jonkman, J.; Robertson, A.

    2015-03-01

    Computational fluid dynamics (CFD) simulations were carried out on the OC4-DeepCwind semi-submersible to obtain a better understanding of how to set hydrodynamic coefficients for the structure when using an engineering tool such as FAST to model the system. The focus here was on the drag behavior and the effects of the free-surface, free-ends and multi-member arrangement of the semi-submersible structure. These effects are investigated through code-to-code comparisons and flow visualizations. The implications on mean load predictions from engineering tools are addressed. The work presented here suggests that selection of drag coefficients should take into consideration a variety of geometric factors. Furthermore, CFD simulations demonstrate large time-varying loads due to vortex shedding, which FAST's hydrodynamic module, HydroDyn, does not model. The implications of these oscillatory loads on the fatigue life needs to be addressed.

  18. TANK48 CFD MODELING ANALYSIS

    SciTech Connect (OSTI)

    Lee, S.

    2011-05-17

    The process of recovering the waste in storage tanks at the Savannah River Site (SRS) typically requires mixing the contents of the tank to ensure uniformity of the discharge stream. Mixing is accomplished with one to four dual-nozzle slurry pumps located within the tank liquid. For the work, a Tank 48 simulation model with a maximum of four slurry pumps in operation has been developed to estimate flow patterns for efficient solid mixing. The modeling calculations were performed by using two modeling approaches. One approach is a single-phase Computational Fluid Dynamics (CFD) model to evaluate the flow patterns and qualitative mixing behaviors for a range of different modeling conditions since the model was previously benchmarked against the test results. The other is a two-phase CFD model to estimate solid concentrations in a quantitative way by solving the Eulerian governing equations for the continuous fluid and discrete solid phases over the entire fluid domain of Tank 48. The two-phase results should be considered as the preliminary scoping calculations since the model was not validated against the test results yet. A series of sensitivity calculations for different numbers of pumps and operating conditions has been performed to provide operational guidance for solids suspension and mixing in the tank. In the analysis, the pump was assumed to be stationary. Major solid obstructions including the pump housing, the pump columns, and the 82 inch central support column were included. The steady state and three-dimensional analyses with a two-equation turbulence model were performed with FLUENT{trademark} for the single-phase approach and CFX for the two-phase approach. Recommended operational guidance was developed assuming that local fluid velocity can be used as a measure of sludge suspension and spatial mixing under single-phase tank model. For quantitative analysis, a two-phase fluid-solid model was developed for the same modeling conditions as the single-phase model. The modeling results show that the flow patterns driven by four pump operation satisfy the solid suspension requirement, and the average solid concentration at the plane of the transfer pump inlet is about 12% higher than the tank average concentrations for the 70 inch tank level and about the same as the tank average value for the 29 inch liquid level. When one of the four pumps is not operated, the flow patterns are satisfied with the minimum suspension velocity criterion. However, the solid concentration near the tank bottom is increased by about 30%, although the average solid concentrations near the transfer pump inlet have about the same value as the four-pump baseline results. The flow pattern results show that although the two-pump case satisfies the minimum velocity requirement to suspend the sludge particles, it provides the marginal mixing results for the heavier or larger insoluble materials such as MST and KTPB particles. The results demonstrated that when more than one jet are aiming at the same position of the mixing tank domain, inefficient flow patterns are provided due to the highly localized momentum dissipation, resulting in inactive suspension zone. Thus, after completion of the indexed solids suspension, pump rotations are recommended to avoid producing the nonuniform flow patterns. It is noted that when tank liquid level is reduced from the highest level of 70 inches to the minimum level of 29 inches for a given number of operating pumps, the solid mixing efficiency becomes better since the ratio of the pump power to the mixing volume becomes larger. These results are consistent with the literature results.

  19. First-principles molecular dynamics simulations of condensed...

    Office of Scientific and Technical Information (OSTI)

    phase V-type nerve agent reaction pathways and energy barriers Citation Details In-Document Search Title: First-principles molecular dynamics simulations of condensed phase V-type ...

  20. Molecular Dynamics Simulation Studies of Electrolytes andElectrolyte...

    Broader source: Energy.gov (indexed) [DOE]

    Review and Peer Evaluation Meeting, June 7-11, 2010 -- Washington D.C. PDF icon es058smith2010p.pdf More Documents & Publications Molecular dynamics simulation and ab intio ...

  1. Large-Scale First-Principles Molecular Dynamics Simulations on...

    Office of Scientific and Technical Information (OSTI)

    Conference: Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGeneL Platform using the Qbox Code Citation Details In-Document Search Title: Large-Scale...

  2. Nonequilibrium Molecular Dynamics Simulations of the Rheology...

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

    Classical Molecular Dynamics Codes and Coupling of Length Scales Peter T. Cummings 1,2 , Normand Modine 3 and Randy Cygan 4 1 Chemical and Biomolecular Engineering, Vanderbilt U. 2...

  3. Dynamic simulation of kinematic Stirling engines: Coupled and decoupled

    Office of Scientific and Technical Information (OSTI)

    analysis (Conference) | SciTech Connect Dynamic simulation of kinematic Stirling engines: Coupled and decoupled analysis Citation Details In-Document Search Title: Dynamic simulation of kinematic Stirling engines: Coupled and decoupled analysis A coupled analysis modelling method of Stirling engines is presented. The main feature of this modelling method is the use of a software package combining the capabilities of a pre-/post-processor with a differential algebraic equations solver. As a

  4. Dynamics of Molecular Clouds: Observations, Simulations, and NIF

    Office of Scientific and Technical Information (OSTI)

    Experiments (Conference) | SciTech Connect Conference: Dynamics of Molecular Clouds: Observations, Simulations, and NIF Experiments Citation Details In-Document Search Title: Dynamics of Molecular Clouds: Observations, Simulations, and NIF Experiments Authors: Kane, J O ; Martinez, D A ; Pound, M W ; Heeter, R F ; Casner, A ; Mancini, R C Publication Date: 2015-01-16 OSTI Identifier: 1179389 Report Number(s): LLNL-CONF-666498 DOE Contract Number: DE-AC52-07NA27344 Resource Type: Conference

  5. Sandia Energy - Computational Fluid Dynamics Simulations Provide...

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

    from a VWiS large-eddy simulation. One of the primary roles of Sandia's Scaled Wind Farm Technology (SWiFT) facility will be to conduct detailed experiments on turbine wakes and...

  6. CFD Combustion Modeling with Conditional Moment Closure using Tabulated

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

    Chemistry | Department of Energy Combustion Modeling with Conditional Moment Closure using Tabulated Chemistry CFD Combustion Modeling with Conditional Moment Closure using Tabulated Chemistry A method is presented that allows for efficient conditional moment closure combustion simulations through the use of a progress variable based parameterization of the combustion chemistry. PDF icon p-15_borg.pdf More Documents & Publications Advanced CFD Models for High Efficiency Compression

  7. Numerical simulation of undersea cable dynamics

    SciTech Connect (OSTI)

    Ablow, C.M.; Schechter, S.

    1983-01-01

    A fully three-dimensional code has been written to compute the motion of a towed cable. The code is based on a robust and stable finite difference approximation to the differential equations derived from basic dynamics. A 3500-ft cable pulled at 18.5 knots (hr/sup -1/) through a circular turn of 700 yd radius has been computed in about half of the real time of the maneuver. The computed displacements are close to the measured ones; the changes in depth are within 2%.

  8. Processes and Procedures for Application of CFD to Nuclear Reactor Safety Analysis

    SciTech Connect (OSTI)

    Richard W. Johnson; Richard R. Schultz; Patrick J. Roache; Ismail B. Celik; William D. Pointer; Yassin A. Hassan

    2006-09-01

    Traditionally, nuclear reactor safety analysis has been performed using systems analysis codes such as RELAP5, which was developed at the INL. However, goals established by the Generation IV program, especially the desire to increase efficiency, has lead to an increase in operating temperatures for the reactors. This increase pushes reactor materials to operate towards their upper temperature limits relative to structural integrity. Because there will be some finite variation of the power density in the reactor core, there will be a potential for local hot spots to occur in the reactor vessel. Hence, it has become apparent that detailed analysis will be required to ensure that local ‘hot spots’ do not exceed safety limits. It is generally accepted that computational fluid dynamics (CFD) codes are intrinsically capable of simulating fluid dynamics and heat transport locally because they are based on ‘first principles.’ Indeed, CFD analysis has reached a fairly mature level of development, including the commercial level. However, CFD experts are aware that even though commercial codes are capable of simulating local fluid and thermal physics, great care must be taken in their application to avoid errors caused by such things as inappropriate grid meshing, low-order discretization schemes, lack of iterative convergence and inaccurate time-stepping. Just as important is the choice of a turbulence model for turbulent flow simulation. Turbulence models model the effects of turbulent transport of mass, momentum and energy, but are not necessarily applicable for wide ranges of flow types. Therefore, there is a well-recognized need to establish practices and procedures for the proper application of CFD to simulate flow physics accurately and establish the level of uncertainty of such computations. The present document represents contributions of CFD experts on what the basic practices, procedures and guidelines should be to aid CFD analysts to obtain accurate estimates of the flow and energy transport as applied to nuclear reactor safety. However, it is expected that these practices and procedures will require updating from time to time as research and development affect them or replace them with better procedures. The practices and procedures are categorized into five groups. These are: 1.Code Verification 2.Code and Calculation Documentation 3.Reduction of Numerical Error 4.Quantification of Numerical Uncertainty (Calculation Verification) 5.Calculation Validation. These five categories have been identified from procedures currently required of CFD simulations such as those required for publication of a paper in the ASME Journal of Fluids Engineering and from the literature such as Roache [1998]. Code verification refers to the demonstration that the equations of fluid and energy transport have been correctly coded in the CFD code. Code and calculation documentation simply means that the equations and their discretizations, etc., and boundary and initial conditions used to pose the fluid flow problem are fully described in available documentation. Reduction of numerical error refers to practices and procedures to lower numerical errors to negligible or very low levels as is reasonably possible (such as avoiding use of first-order discretizations). The quantification of numerical uncertainty is also known as calculation verification. This means that estimates are made of numerical error to allow the characterization of the numerical

  9. Modeling and simulation of consumer response to dynamic pricing.

    SciTech Connect (OSTI)

    Valenzuela, J.; Thimmapuram, P.; Kim, J (Decision and Information Sciences); (Auburn Univ.)

    2012-08-01

    Assessing the impacts of dynamic-pricing under the smart grid concept is becoming extremely important for deciding its full deployment. In this paper, we develop a model that represents the response of consumers to dynamic pricing. In the model, consumers use forecasted day-ahead prices to shift daily energy consumption from hours when the price is expected to be high to hours when the price is expected to be low while maintaining the total energy consumption as unchanged. We integrate the consumer response model into the Electricity Market Complex Adaptive System (EMCAS). EMCAS is an agent-based model that simulates restructured electricity markets. We explore the impacts of dynamic-pricing on price spikes, peak demand, consumer energy bills, power supplier profits, and congestion costs. A simulation of an 11-node test network that includes eight generation companies and five aggregated consumers is performed for a period of 1 month. In addition, we simulate the Korean power system.

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

    SciTech Connect (OSTI)

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

    2007-01-01

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

  11. Molecular dynamics simulation and ab intio studies of electrolytes and

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

    electrolyte/electrode interfaces | Department of Energy 2 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting PDF icon es058_bedrov_2012_p.pdf More Documents & Publications High Voltage Electrolytes for Li-ion Batteries Molecular Dynamics Simulation Studies of Electrolytes and Electrolyte/Electrode Interfaces

  12. Generic solar photovoltaic system dynamic simulation model specification.

    SciTech Connect (OSTI)

    Ellis, Abraham; Behnke, Michael Robert; Elliott, Ryan Thomas

    2013-10-01

    This document is intended to serve as a specification for generic solar photovoltaic (PV) system positive-sequence dynamic models to be implemented by software developers and approved by the WECC MVWG for use in bulk system dynamic simulations in accordance with NERC MOD standards. Two specific dynamic models are included in the scope of this document. The first, a Central Station PV System model, is intended to capture the most important dynamic characteristics of large scale (> 10 MW) PV systems with a central Point of Interconnection (POI) at the transmission level. The second, a Distributed PV System model, is intended to represent an aggregation of smaller, distribution-connected systems that comprise a portion of a composite load that might be modeled at a transmission load bus.

  13. V&V Of CFD Modeling Of The Argonne Bubble Experiment: FY15 Summary Report

    SciTech Connect (OSTI)

    Hoyt, Nathaniel C.; Wardle, Kent E.; Bailey, James L.; Basavarajappa, Manjunath

    2015-09-30

    In support of the development of accelerator-driven production of the fission product Mo 99, computational fluid dynamics (CFD) simulations of an electron-beam irradiated, experimental-scale bubble chamber have been conducted in order to aid in interpretation of existing experimental results, provide additional insights into the physical phenomena, and develop predictive thermal hydraulic capabilities that can be applied to full-scale target solution vessels. Toward that end, a custom hybrid Eulerian-Eulerian-Lagrangian multiphase solver was developed, and simulations have been performed on high-resolution meshes. Good agreement between experiments and simulations has been achieved, especially with respect to the prediction of the maximum temperature of the uranyl sulfate solution in the experimental vessel. These positive results suggest that the simulation methodology that has been developed will prove to be suitable to assist in the development of full-scale production hardware.

  14. ITP Chemicals: Technology Roadmap for Computational Fluid Dynamics, January

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

    1999 | Department of Energy Fluid Dynamics, January 1999 ITP Chemicals: Technology Roadmap for Computational Fluid Dynamics, January 1999 PDF icon cfd_roadmap.pdf More Documents & Publications 3-D Combustion Simulation Strategy Status, Future Potential, and Application Issues A Workshop to Identify Research Needs and Impacts in Predictive Simulation for Internal Combustion Engines (PreSICE) Vehicle Technologies Office Merit Review 2015: Large Eddy Simulation (LES) Applied to Advanced

  15. Beam Dynamics Design and Simulation in Ion Linear Accelerators (

    Energy Science and Technology Software Center (OSTI)

    2006-08-01

    Orginally, the ray tracing code TRACK has been developed to fulfill the many special requirements for the Rare Isotope Accelerator Facility known as RIA. Since no available beam-dynamics code met all the necessary requirements, modifications to the code TRACK were introduced to allow end-to-end (from the ion souce to the production target) simulations of the RIA machine, TRACK is a general beam-dynamics code and can be applied for the design, commissioning and operation of modernmore » ion linear accelerators and beam transport systems.« less

  16. Simulating the Dynamic Coupling of Market and Physical System Operations

    SciTech Connect (OSTI)

    Widergren, Steven E.; Roop, Joseph M.; Guttromson, Ross T.; Huang, Zhenyu

    2004-06-01

    Abstract-As energy trading products cover shorter time periods and demand response programs move toward real-time pricing, financial market-based activity impacts ever more directly the physical operation of the system. To begin to understand the complex interactions between the market-driven operation signals, the engineered controlled schemes, and the laws of physics, new system modeling and simulation techniques must be explored. This discussion describes requirements for new simulation tools to address such market transaction control interactions and an approach to capture the dynamic coupling between energy markets and the physical operation of the power system appropriate for dispatcher reaction time frames.

  17. Dislocation dynamics simulations of plasticity at small scales

    SciTech Connect (OSTI)

    Zhou, Caizhi

    2010-12-15

    As metallic structures and devices are being created on a dimension comparable to the length scales of the underlying dislocation microstructures, the mechanical properties of them change drastically. Since such small structures are increasingly common in modern technologies, there is an emergent need to understand the critical roles of elasticity, plasticity, and fracture in small structures. Dislocation dynamics (DD) simulations, in which the dislocations are the simulated entities, offer a way to extend length scales beyond those of atomistic simulations and the results from DD simulations can be directly compared with the micromechanical tests. The primary objective of this research is to use 3-D DD simulations to study the plastic deformation of nano- and micro-scale materials and understand the correlation between dislocation motion, interactions and the mechanical response. Specifically, to identify what critical events (i.e., dislocation multiplication, cross-slip, storage, nucleation, junction and dipole formation, pinning etc.) determine the deformation response and how these change from bulk behavior as the system decreases in size and correlate and improve our current knowledge of bulk plasticity with the knowledge gained from the direct observations of small-scale plasticity. Our simulation results on single crystal micropillars and polycrystalline thin films can march the experiment results well and capture the essential features in small-scale plasticity. Furthermore, several simple and accurate models have been developed following our simulation results and can reasonably predict the plastic behavior of small scale materials.

  18. simulate the dynamic distribution of lithium in the electrode

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

    simulate the dynamic distribution of lithium in the electrode - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle

  19. Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous

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

    Molecular Solids | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids Previous Next List Shan Jiang, Kim E. Jelfs, Daniel Holden, Tom Hasell, Samantha Y. Chong, Maciej Haranczyk, Abbie Trewin, and Andrew I. Cooper, J. Am. Chem. Soc., 135, 17818-17830 (2013) DOI: 10.1021/ja407374k Abstract Image Abstract: Some organic cage molecules have structures with protected, internal pore volume

  20. Development and Verification of a Computational Fluid Dynamics Model of a Horizontal-Axis Tidal Current Turbine

    SciTech Connect (OSTI)

    Lawson, M. J.; Li, Y.; Sale, D. C.

    2011-10-01

    This paper describes the development of a computational fluid dynamics (CFD) methodology to simulate the hydrodynamics of horizontal-axis tidal current turbines. Qualitative measures of the CFD solutions were independent of the grid resolution. Conversely, quantitative comparisons of the results indicated that the use of coarse computational grids results in an under prediction of the hydrodynamic forces on the turbine blade in comparison to the forces predicted using more resolved grids. For the turbine operating conditions considered in this study, the effect of the computational timestep on the CFD solution was found to be minimal, and the results from steady and transient simulations were in good agreement. Additionally, the CFD results were compared to corresponding blade element momentum method calculations and reasonable agreement was shown. Nevertheless, we expect that for other turbine operating conditions, where the flow over the blade is separated, transient simulations will be required.

  1. Molecular Dynamics Simulations from SNL's Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Plimpton, Steve; Thompson, Aidan; Crozier, Paul

    LAMMPS (http://lammps.sandia.gov/index.html) stands for Large-scale Atomic/Molecular Massively Parallel Simulator and is a code that can be used to model atoms or, as the LAMMPS website says, as a parallel particle simulator at the atomic, meso, or continuum scale. This Sandia-based website provides a long list of animations from large simulations. These were created using different visualization packages to read LAMMPS output, and each one provides the name of the PI and a brief description of the work done or visualization package used. See also the static images produced from simulations at http://lammps.sandia.gov/pictures.html The foundation paper for LAMMPS is: S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995), but the website also lists other papers describing contributions to LAMMPS over the years.

  2. Molecular Dynamics Simulation of Binary Fluid in a Nanochannel

    SciTech Connect (OSTI)

    Mullick, Shanta; Ahluwalia, P. K. [Department of Physics, Himachal Pradesh University, SummerHill, Shimla - 171005 (India); Pathania, Y. [Chitkara University, Atal Shiksha Kunj, Atal Nagar, Barotiwala, Dist Solan, Himachal Pradesh - 174103 (India)

    2011-12-12

    This paper presents the results from a molecular dynamics simulation of binary fluid (mixture of argon and krypton) in the nanochannel flow. The computational software LAMMPS is used for carrying out the molecular dynamics simulations. Binary fluids of argon and krypton with varying concentration of atom species were taken for two densities 0.65 and 0.45. The fluid flow takes place between two parallel plates and is bounded by horizontal walls in one direction and periodic boundary conditions are imposed in the other two directions. To drive the flow, a constant force is applied in one direction. Each fluid atom interacts with other fluid atoms and wall atoms through Week-Chandler-Anderson (WCA) potential. The velocity profile has been looked at for three nanochannel widths i.e for 12{sigma}, 14{sigma} and 16{sigma} and also for the different concentration of two species. The velocity profile of the binary fluid predicted by the simulations agrees with the quadratic shape of the analytical solution of a Poiseuille flow in continuum theory.

  3. Clustering effects in ionic polymers: Molecular dynamics simulations

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

    Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

    2015-08-18

    Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially reduces the mobility of the macromolecules in melts. Furthermore, these ionic groups often associate into random clusters in melts, where the distribution and morphology of the clusters impact the transport in these materials. Here, using molecular dynamic simulations we demonstrate a clear correlation between cluster size and morphology with the polymer mobility in melts of sulfonated polystyrene. We show that in low dielectric media ladderlike clusters that are lower in energy compared with spherical assemblies are formed. Reducing themore » electrostatic interactions by enhancing the dielectric constant leads to morphological transformation from ladderlike clusters to globular assemblies. Finally, decrease in electrostatic interaction significantly enhances the mobility of the polymer.« less

  4. Clustering effects in ionic polymers: Molecular dynamics simulations

    SciTech Connect (OSTI)

    Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

    2015-08-18

    Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially reduces the mobility of the macromolecules in melts. Furthermore, these ionic groups often associate into random clusters in melts, where the distribution and morphology of the clusters impact the transport in these materials. Here, using molecular dynamic simulations we demonstrate a clear correlation between cluster size and morphology with the polymer mobility in melts of sulfonated polystyrene. We show that in low dielectric media ladderlike clusters that are lower in energy compared with spherical assemblies are formed. Reducing the electrostatic interactions by enhancing the dielectric constant leads to morphological transformation from ladderlike clusters to globular assemblies. Finally, decrease in electrostatic interaction significantly enhances the mobility of the polymer.

  5. Dynamic simulation of the in-tank precipitation process

    SciTech Connect (OSTI)

    Hang, T.; Shanahan, K.L.; Gregory, M.V.; Walker, D.D.

    1993-12-31

    As part of the High-Level Waste Tank Farm at the Savannah River Site (SRS), the In-Tank Precipitation (ITP) facility was designed to decontaminate the radioactive waste supernate by removing cesium as precipitated cesium tetraphenylborate. A dynamic computer model of the ITP process was developed using SPEEDUP{sup TM} software to provide guidance in the areas of operation and production forecast, production scheduling, safety, air emission, and process improvements. The model performs material balance calculations in all phase (solid, liquid, and gas) for 50 key chemical constituents to account for inventory accumulation, depletion, and dilution. Calculations include precipitation, benzene radiolytic reactions, evaporation, dissolution, adsorption, filtration, and stripping. To control the ITP batch operation a customized FORTRAN program was generated and linked to SPEEDUP{sup TM} simulation This paper summarizes the model development and initial results of the simulation study.

  6. Description of waste pretreatment and interfacing systems dynamic simulation model

    SciTech Connect (OSTI)

    Garbrick, D.J.; Zimmerman, B.D.

    1995-05-01

    The Waste Pretreatment and Interfacing Systems Dynamic Simulation Model was created to investigate the required pretreatment facility processing rates for both high level and low level waste so that the vitrification of tank waste can be completed according to the milestones defined in the Tri-Party Agreement (TPA). In order to achieve this objective, the processes upstream and downstream of the pretreatment facilities must also be included. The simulation model starts with retrieval of tank waste and ends with vitrification for both low level and high level wastes. This report describes the results of three simulation cases: one based on suggested average facility processing rates, one with facility rates determined so that approximately 6 new DSTs are required, and one with facility rates determined so that approximately no new DSTs are required. It appears, based on the simulation results, that reasonable facility processing rates can be selected so that no new DSTs are required by the TWRS program. However, this conclusion must be viewed with respect to the modeling assumptions, described in detail in the report. Also included in the report, in an appendix, are results of two sensitivity cases: one with glass plant water recycle steams recycled versus not recycled, and one employing the TPA SST retrieval schedule versus a more uniform SST retrieval schedule. Both recycling and retrieval schedule appear to have a significant impact on overall tank usage.

  7. A simple model simulating a fan as a source of axial and circumferential body forces

    Energy Science and Technology Software Center (OSTI)

    2002-07-01

    This software can be used in a computational fluids dynamics (CFD) code to represent a fan as a source of axial and circumferential body forces. The combined software can be used effectively in car design analyses that involve many underhood thermal management simulations. FANMOD uses as input the rotational speed of the fan, geometric fan data, and the lift and drag coefficients of the blades, and predicts the body forces generated by the fan inmore » the axial and circumferential directions. These forces can be used as momentum forces in a CFD code to simulate the effect of the fan in an underhood thermal management simulation.« less

  8. Standard Problems for CFD Validation for NGNP - Status Report

    SciTech Connect (OSTI)

    Richard W. Johnson; Richard R. Schultz

    2010-08-01

    The U.S. Department of Energy (DOE) is conducting research and development to support the resurgence of nuclear power in the United States for both electrical power generation and production of process heat required for industrial processes such as the manufacture of hydrogen for use as a fuel in automobiles. The project is called the Next Generation Nuclear Plant (NGNP) Project, which is based on a Generation IV reactor concept called the very high temperature reactor (VHTR). The VHTR will be of the prismatic or pebble bed type; the former is considered herein. The VHTR will use helium as the coolant at temperatures ranging from 250°C to perhaps 1000°C. While computational fluid dynamics (CFD) has not previously been used for the safety analysis of nuclear reactors in the United States, it is being considered for existing and future reactors. It is fully recognized that CFD simulation codes will have to be validated for flow physics reasonably close to actual fluid dynamic conditions expected in normal operational and accident situations. The “Standard Problem” is an experimental data set that represents an important physical phenomenon or phenomena, whose selection is based on a phenomena identification and ranking table (PIRT) for the reactor in question. It will be necessary to build a database that contains a number of standard problems for use to validate CFD and systems analysis codes for the many physical problems that will need to be analyzed. The first two standard problems that have been developed for CFD validation consider flow in the lower plenum of the VHTR and bypass flow in the prismatic core. Both involve scaled models built from quartz and designed to be installed in the INL’s matched index of refraction (MIR) test facility. The MIR facility employs mineral oil as the working fluid at a constant temperature. At this temperature, the index of refraction of the mineral oil is the same as that of the quartz. This provides an advantage to the optics used for data gathering. Particle image velocimetry (PIV) is used to take the data. The first standard problem represents several flow physics expected to be present in the lower plenum of the prismatic VHTR. In the lower plenum, heated helium coolant in the form of jets issues downward into the plenum and is then forced to turn ninety degrees and flow toward the exit duct. The lower plenum is filled with cylindrical graphite posts that hold up the core. Figure S-1 provides a plan view of the lower plenum. The red circles represent support posts holding up columns of heated blocks. Grey circles represent support posts under columns of reflector blocks. Helium enters the lower plenum at the junctions of the hexagonal blocks.

  9. Office Of Nuclear Energy Annual Review Meeting Dynamic Simulation Modeling Tool

    Energy Savers [EERE]

    Annual Review Meeting Dynamic Simulation Modeling Tool Lou Qualls ORNL September 16-18, 2014 2 Work Package SR-14OR130108 - Modeling Tools for Dynamic Behavior Simulations of SMRs 2 ü FY14 molten salt cooled model deliverable due. n FY15 web application deliverable due. n FY15 model repository establishment due. n FY15 working collaboration with University partners. n Simplified Dynamic Modeling for Advanced SMRs - Numerous dynamic models are needed to simulate plant behavior

  10. Microsoft Word - Advanced Solution Verification of CFD Solutions for LES of GTRF_Rider_August23.docx

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

    VUQ.VVDA.P4.03 Jim Stewart SNL Completed: 8/31/2012 CASL-U-2012-0132-000 Advanced Solution Verification of CFD Solutions for LES o f R elevance t o GTRF Estimates. William J. Rider and James R. Kamm Sandia N ational L aboratories Albuquerque, NM 87185 August 31, 2012 SAND 2 012---7199P Summary The purpose of this work is to d emonstrate advanced solution verification (i.e., numerical error estimation) techniques on computational fluid dynamics simulations of interest to CASL. The specific case

  11. Computational Fluid Dynamics

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

    scour-tracc-cfd TRACC RESEARCH Computational Fluid Dynamics Computational Structural Mechanics Transportation Systems Modeling Computational Fluid Dynamics Overview of CFD: Video Clip with Audio Computational fluid dynamics (CFD) research uses mathematical and computational models of flowing fluids to describe and predict fluid response in problems of interest, such as the flow of air around a moving vehicle or the flow of water and sediment in a river. Coupled with appropriate and prototypical

  12. Extensions to Dynamic System Simulation of Fissile Solution Systems

    SciTech Connect (OSTI)

    Klein, Steven Karl; Bernardin, John David; Kimpland, Robert Herbert; Spernjak, Dusan

    2015-08-24

    Previous reports have documented the results of applying dynamic system simulation (DSS) techniques to model a variety of fissile solution systems. The SUPO (Super Power) aqueous homogeneous reactor (AHR) was chosen as the benchmark for comparison of model results to experimental data for steadystate operation.1 Subsequently, DSS was applied to additional AHR to verify results obtained for SUPO and extend modeling to prompt critical excursions, ramp reactivity insertions of various magnitudes and rate, and boiling operations in SILENE and KEWB (Kinetic Experiment Water Boiler).2 Additional models for pressurized cores (HRE: Homogeneous Reactor Experiment), annular core geometries, and accelerator-driven subcritical systems (ADAHR) were developed and results reported.3 The focus of each of these models is core dynamics; neutron kinetics, thermal hydraulics, radiolytic gas generation and transport are coupled to examine the time-based evolution of these systems from start-up through transition to steady-state. A common characteristic of these models is the assumption that (a) core cooling system inlet temperature and flow and (b) plenum gas inlet pressure and flow are held constant; no external (to core) component operations that may result in dynamic change to these parameters are considered. This report discusses extension of models to include explicit reference to cooling structures and radiolytic gas handling. The accelerator-driven subcritical generic system model described in References 3 and 4 is used as a basis for this extension.

  13. Dynamic simulation models and performance of an OTEC power plant

    SciTech Connect (OSTI)

    Wormley, D.N.; Carmichael, D.A.; Umans, S.

    1983-08-01

    In this study, the aspects of plant performance which influence the potential for integration of an OTEC plant into a utility grid are considered. A set of simulation models have been developed for the evaluation of OTEC dynamic plant performance. A detailed nonlinear dynamic model has been forumlated which is useful for the assessment of component performance including heat exchangers, turbines, pumps and control systems. A reduced order linear model has been developed which is useful for studies of plant stability, control system development and transient performance of the plant connected to a utility grid. This model is particularly suitable for transient dynamic studies of an OTEC plant as a unit in a utility grid. A quasi-steady power availability model has also been developed which is useful to determine plant ouput power as a function of ocean thermal gradients so that the influence of daily and seasonal temperature variations may be easily computed. The study has found no fundamental technical barriers which would prohibit the interconnection of an OTEC plant into a utility grid. It has also shown that detailed consideration of turbine nozzle angle control is merited and such a control has the potential to provide superior performance in comparison to turbine bypass valve control.

  14. Beam dynamics simulations of the NML photoinjector at Fermilab

    SciTech Connect (OSTI)

    Piot, P.; Sun, Y.-E.; Church, M.; /Fermilab

    2010-08-01

    Fermilab is currently constructing a superconducting RF (SRF) test linear accelerator at the New Muon Lab (NML). Besides testing SRF accelerating modules for ILC and Project-X, NML will also eventually support a variety of advanced accelerator R&D experiments. The NML incorporates a 40 MeV photoinjector capable of providing electron bunches with variable parameters. The photoinjector is based on the 1+1/2 cell DESY-type gun followed by two superconducting cavities. It also includes a magnetic bunch compressor, a round-to-flat beam transformer and a low-energy experimental area for beam physics experiments and beam diagnostics R&D. In this paper, we explore, via beam dynamics simulations, the performance of the photoinjector for different operating scenarios.

  15. Molecular dynamics simulations of methane hydrate using polarizable force fields

    SciTech Connect (OSTI)

    Jiang, H.N.; Jordan, K.D.; Taylor, C.E.

    2007-03-01

    Molecular dynamics simulations of methane hydrate have been carried out using the AMOEBA and COS/G2 polarizable force fields. Properties examined include the temperature dependence of the lattice constant, the OC and OO radial distribution functions and the vibrational spectra. Both the AMOEBA and COS/G2 models are found to successfully account for the available experimental data, with overall slightly better agreement with experiment being found for the AMOEBA model. Several properties calculated using the AMOEBA and COS/G2 models differ appreciable from the corresponding results obtained previously using the polarizable TIP4P-FQ model. This appears to be due to the inadequacy of the treatment of polarization, especially, the restriction of polarization to in-plane only, in the TIP4P-FQ model.

  16. Relationship between nanocrystalline and amorphous microstructures by molecular dynamics simulation

    SciTech Connect (OSTI)

    Keblinski, P.; Phillpot, S.R.; Wolf, D.; Gleiter, H.

    1996-08-01

    A recent molecular dynamics simulation method for growth of fully dense nanocrystalline materials crystallized from melt was used with the Stillinger-Weber three-body potential to synthesize nanocrystalline Si with a grain size up to 75{Angstrom}. Structures of the highly constrained grain boundaries (GBs), triple lines, and point grain junctions were found to be highly disordered and similar to the structure of amorphous Si. These and earlier results for fcc metals suggest that a nanocrystalline microstructure may be viewed as a two-phase system, namely an ordered crystalline phase in the grain interiors connected by an amorphous, intergranular, glue-like phase. Analysis of the structures of bicrystalline GBs in the same materials reveals the presence of an amorphous intergranular equilibrium phase only in the high-energy but not the low-energy GBs, suggesting that only high-energy boundaries are present in nanocrystalline microstructures.

  17. Application of computational fluid dynamics for the simulation of cryogenic molecular sieve bed absorber of hydrogen isotopes recovery system for Indian LLCB-TBM

    SciTech Connect (OSTI)

    Gayathri Devi, V.; Sircar, A.; Sarkar, B.

    2015-03-15

    One of the most challenging tasks in the design of the fuel cycle system lies in the effective design of Tritium Extraction System (TES) which involves proper extraction and purification of tritium in the fuel cycle of the fusion reactor. Indian Lead Lithium cooled Ceramic Breeder Test Blanket Module (LLCB-TBM) would extract hydrogen isotopes through Cryogenic Molecular Sieve Bed (CMSB) adsorber system. A prototype Hydrogen Isotopes Recovery System (HIRS) is being developed to validate the concepts for tritium extraction by adsorption mass transfer mechanism. In this study, a design model has been developed and analyzed to simulate the adsorption mass transfer kinetics in a fixed bed adsorption column. The simulation leads primarily to effective design of HIRS, which is a state-of-the-art technology. The paper describes the process simulation approach and the results of Computational Fluid Dynamics (CFD) analysis. The effects of different operating conditions are studied to investigate their influence on the hydrogen isotopes adsorption capacity. The results of the present simulation study would be used to understand the best optimized transport phenomenon before realizing the TES as a system for LLCB-TBM. (authors)

  18. Technical Review of the CENWP Computational Fluid Dynamics Model of the John Day Dam Forebay

    SciTech Connect (OSTI)

    Rakowski, Cynthia L.; Serkowski, John A.; Richmond, Marshall C.

    2010-12-01

    The US Army Corps of Engineers Portland District (CENWP) has developed a computational fluid dynamics (CFD) model of the John Day forebay on the Columbia River to aid in the development and design of alternatives to improve juvenile salmon passage at the John Day Project. At the request of CENWP, Pacific Northwest National Laboratory (PNNL) Hydrology Group has conducted a technical review of CENWP's CFD model run in CFD solver software, STAR-CD. PNNL has extensive experience developing and applying 3D CFD models run in STAR-CD for Columbia River hydroelectric projects. The John Day forebay model developed by CENWP is adequately configured and validated. The model is ready for use simulating forebay hydraulics for structural and operational alternatives. The approach and method are sound, however CENWP has identified some improvements that need to be made for future models and for modifications to this existing model.

  19. Molecular Dynamics Simulation of Thermodynamic Properties in Uranium Dioxide

    SciTech Connect (OSTI)

    Wang, Xiangyu; Wu, Bin; Gao, Fei; Li, Xin; Sun, Xin; Khaleel, Mohammad A.; Akinlalu, Ademola V.; Liu, L.

    2014-03-01

    In the present study, we investigated the thermodynamic properties of uranium dioxide (UO2) by molecular dynamics (MD) simulations. As for solid UO2, the lattice parameter, density, and enthalpy obtained by MD simulations were in good agreement with existing experimental data and previous theoretical predictions. The calculated thermal conductivities matched the experiment results at the midtemperature range but were underestimated at very low and very high temperatures. The calculation results of mean square displacement represented the stability of uranium at all temperatures and the high mobility of oxygen toward 3000 K. By fitting the diffusivity constant of oxygen with the Vogel-Fulcher-Tamman law, we noticed a secondary phase transition near 2006.4 K, which can be identified as a ‘‘strong’’ to ‘‘fragile’’ supercooled liquid or glass phase transition in UO2. By fitting the oxygen diffusion constant with the Arrhenius equation, activation energies of 2.0 and 2.7 eV that we obtained were fairly close to the recommended values of 2.3 to 2.6 eV. Xiangyu Wang, Bin Wu, Fei Gao, Xin Li, Xin Sun, Mohammed A. Khaleel, Ademola V. Akinlalu and Li Liu

  20. Enhanced molecular dynamics for simulating porous interphase layers in batteries.

    SciTech Connect (OSTI)

    Zimmerman, Jonathan A.; Wong, Bryan Matthew; Jones, Reese E.; Templeton, Jeremy Alan; Lee, Jonathan

    2009-10-01

    Understanding charge transport processes at a molecular level using computational techniques is currently hindered by a lack of appropriate models for incorporating anistropic electric fields in molecular dynamics (MD) simulations. An important technological example is ion transport through solid-electrolyte interphase (SEI) layers that form in many common types of batteries. These layers regulate the rate at which electro-chemical reactions occur, affecting power, safety, and reliability. In this work, we develop a model for incorporating electric fields in MD using an atomistic-to-continuum framework. This framework provides the mathematical and algorithmic infrastructure to couple finite element (FE) representations of continuous data with atomic data. In this application, the electric potential is represented on a FE mesh and is calculated from a Poisson equation with source terms determined by the distribution of the atomic charges. Boundary conditions can be imposed naturally using the FE description of the potential, which then propagates to each atom through modified forces. The method is verified using simulations where analytical or theoretical solutions are known. Calculations of salt water solutions in complex domains are performed to understand how ions are attracted to charged surfaces in the presence of electric fields and interfering media.

  1. Nucleation Rate Analysis of Methane Hydrate from Molecular Dynamics Simulations

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

    Yuhara, Daisuke; Barnes, Brian C.; Suh, Donguk; Knott, Brandon C.; Beckham, Gregg T.; Yasuoka, Kenji; Wu, David T.; Amadeu K. Sum

    2015-01-06

    Clathrate hydrates are solid crystalline structures most commonly formed from solutions that have nucleated to form a mixed solid composed of water and gas. Understanding the mechanism of clathrate hydrate nucleation is essential to grasp the fundamental chemistry of these complex structures and their applications. Molecular dynamics (MD) simulation is an ideal method to study nucleation at the molecular level because the size of the critical nucleus and formation rate occur on the nano scale. Moreover, various analysis methods for nucleation have been developed through MD to analyze nucleation. In particular, the mean first-passage time (MFPT) and survival probability (SP)more » methods have proven to be effective in procuring the nucleation rate and critical nucleus size for monatomic systems. This study assesses the MFPT and SP methods, previously used for monatomic systems, when applied to analyzing clathrate hydrate nucleation. Because clathrate hydrate nucleation is relatively difficult to observe in MD simulations (due to its high free energy barrier), these methods have yet to be applied to clathrate hydrate systems. In this study, we have analyzed the nucleation rate and critical nucleus size of methane hydrate using MFPT and SP methods from data generated by MD simulations at 255 K and 50 MPa. MFPT was modified for clathrate hydrate from the original version by adding the maximum likelihood estimate and growth effect term. The nucleation rates were calculated by MFPT and SP methods and are within 5%; the critical nucleus size estimated by the MFPT method was 50% higher, than values obtained through other more rigorous but computationally expensive estimates. These methods can also be extended to the analysis of other clathrate hydrates.« less

  2. Office Of Nuclear Energy Annual Review Meeting Dynamic Simulation...

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

    models with user friendly interfaces (Excel Web) allow common simulation environment ... PRISM (first) plant model completed n Excel Based Simulation Tool Completed (see ...

  3. On theoretical issues of computer simulations sequential dynamical systems

    SciTech Connect (OSTI)

    Barrett, C.L.; Mortveit, H.S.; Reidys, C.M.

    1998-12-01

    The authors study a class of discrete dynamical systems that is motivated by the generic structure of simulations. The systems consist of the following data: (a) a finite graph Y with vertex set {l_brace}1,...,n{r_brace} where each vertex has a binary state, (b) functions F{sub i}:F{sub 2}{sup n} {r_arrow} F{sub 2}{sup n} and (c) an update ordering {pi}. The functions F{sub i} update the binary state of vertex i as a function of the state of vertex i and its Y-neighbors and leave the states of all other vertices fixed. The update ordering is a permutation of the Y-vertices. They derive a decomposition result, characterize invertible SDS and study fixed points. In particular they analyze how many different SDS that can be obtained by reordering a given multiset of update functions and give a criterion for when one can derive concentration results on this number. Finally, some specific SDS are investigated.

  4. SciDAC advances in beam dynamics simulation: from light sources to colliders

    SciTech Connect (OSTI)

    Qiang, Ji; Qiang, J.; Borland, M.; Kabel, A.; Li, R.; Ryne, R.; Stern, E.; Wang, Y.; Wasserman, H.; Zhang, Y.

    2008-06-16

    In this paper, we report on progress that has been made in beam dynamics simulation, from light sources to colliders, during the first year of SciDAC-II accelerator project,"Community Petascale Project for Accelerator Science and Simulation (ComPASS)." Several parallel computational tools for beam dynamics simulation will be described. A number of applications in current and future accelerator facilities, e.g., LCLS, RHIC, Tevatron, LHC, ELIC, are presented.

  5. Development and Verification of a Computational Fluid Dynamics Model of a Horizontal-Axis Tidal Current Turbine

    SciTech Connect (OSTI)

    Lawson, Mi. J.; Li, Y.; Sale, D. C.

    2011-01-01

    This paper describes the development of a computational fluid dynamics (CFD) methodology to simulate the hydrodynamics of horizontal-axis tidal current turbines (HATTs). First, an HATT blade was designed using the blade element momentum method in conjunction with a genetic optimization algorithm. Several unstructured computational grids were generated using this blade geometry and steady CFD simulations were used to perform a grid resolution study. Transient simulations were then performed to determine the effect of time-dependent flow phenomena and the size of the computational timestep on the numerical solution. Qualitative measures of the CFD solutions were independent of the grid resolution. Conversely, quantitative comparisons of the results indicated that the use of coarse computational grids results in an under prediction of the hydrodynamic forces on the turbine blade in comparison to the forces predicted using more resolved grids. For the turbine operating conditions considered in this study, the effect of the computational timestep on the CFD solution was found to be minimal, and the results from steady and transient simulations were in good agreement. Additionally, the CFD results were compared to corresponding blade element momentum method calculations and reasonable agreement was shown. Nevertheless, we expect that for other turbine operating conditions, where the flow over the blade is separated, transient simulations will be required.

  6. CFD Modeling of Thermal Effects of Nuclear Waste Vitrification Processes

    SciTech Connect (OSTI)

    Rayner, Chris; Soltani, Mehdi; Barringer, Chris; Knight, Kelly

    2006-07-01

    The Waste Treatment Plant (WTP) at Hanford, WA will vitrify nuclear waste stored at the DOE Hanford facility. The vitrification process will take place in two large concrete buildings where the glass is poured into stainless steel canisters or containers and allowed to cool. Computational Fluid Dynamics (CFD) was used extensively to calculate the effects of the heat released by molten glass as it is poured and cooled, on the HVAC system and the building structure. CFD studies of the glass cooling in these facilities were used to predict canister temperatures, HVAC air temperatures, concrete temperatures and insulation requirements, and design temperatures for canister handling equipment and instrumentation at various stages of the process. These predictions provided critical input in the design of the HVAC system, specification of insulation, the design of canister handling equipment, and the selection of instrumentation. (authors)

  7. The legacy and future of CFD at Los Alamos

    SciTech Connect (OSTI)

    Johnson, N.L.

    1996-06-01

    The early history is presented of the prolific development of CFD methods in the Fluid Dynamics Group (T-3) at Los Alamos National Laboratory in the years from 1958 to the late 1960`s. Many of the currently used numerical methods--PIC, MAC, vorticity-stream-function, ICE, ALE methods and the {kappa}-{var_epsilon} method for turbulence--originated during this time. The rest of the paper summarizes the current research in T-3 for CFD, turbulence and solids modeling. The research areas include reactive flows, multimaterial flows, multiphase flows and flows with spatial discontinuities. Also summarized are modern particle methods and techniques developed for large scale computing on massively parallel computing platforms and distributed processors.

  8. A New CFD Model for understanding and Managing Diesel Particulate...

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

    CFD Model for understanding and Managing Diesel Particulate Filter Regeneration A New CFD Model for understanding and Managing Diesel Particulate Filter Regeneration PDF icon...

  9. Eulerian CFD Models to Predict Thermophoretic Deposition of Soot...

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

    Eulerian CFD Models to Predict Thermophoretic Deposition of Soot Particles in EGR Coolers Eulerian CFD Models to Predict Thermophoretic Deposition of Soot Particles in EGR Coolers...

  10. Comparison of Homogeneous and Heterogeneous CFD Fuel Models for Phase I of the IAEA CRP on HTR Uncertainties Benchmark

    SciTech Connect (OSTI)

    Gerhard Strydom; Su-Jong Yoon

    2014-04-01

    Computational Fluid Dynamics (CFD) evaluation of homogeneous and heterogeneous fuel models was performed as part of the Phase I calculations of the International Atomic Energy Agency (IAEA) Coordinate Research Program (CRP) on High Temperature Reactor (HTR) Uncertainties in Modeling (UAM). This study was focused on the nominal localized stand-alone fuel thermal response, as defined in Ex. I-3 and I-4 of the HTR UAM. The aim of the stand-alone thermal unit-cell simulation is to isolate the effect of material and boundary input uncertainties on a very simplified problem, before propagation of these uncertainties are performed in subsequent coupled neutronics/thermal fluids phases on the benchmark. In many of the previous studies for high temperature gas cooled reactors, the volume-averaged homogeneous mixture model of a single fuel compact has been applied. In the homogeneous model, the Tristructural Isotropic (TRISO) fuel particles in the fuel compact were not modeled directly and an effective thermal conductivity was employed for the thermo-physical properties of the fuel compact. On the contrary, in the heterogeneous model, the uranium carbide (UCO), inner and outer pyrolytic carbon (IPyC/OPyC) and silicon carbide (SiC) layers of the TRISO fuel particles are explicitly modeled. The fuel compact is modeled as a heterogeneous mixture of TRISO fuel kernels embedded in H-451 matrix graphite. In this study, a steady-state and transient CFD simulations were performed with both homogeneous and heterogeneous models to compare the thermal characteristics. The nominal values of the input parameters are used for this CFD analysis. In a future study, the effects of input uncertainties in the material properties and boundary parameters will be investigated and reported.

  11. Simulation studies on the standing and traveling wave thermoacoustic prime movers

    SciTech Connect (OSTI)

    Skaria, Mathew; Rasheed, K. K. Abdul; Shafi, K. A.; Kasthurirengan, S.; Behera, Upendra

    2014-01-29

    Thermoacoustic systems have been a focus of recent research due to its structural simplicity, high reliability due to absence of moving parts, and can be driven by low grade energy such as fuel, gas, solar energy, waste heat etc. There has been extensive research on both standing wave and traveling wave systems. Towards the development of such systems, simulations can be carried out by several methods such as (a) solving the energy equation, (b) enthalpy flow model, (c) DeltaEC, a free software available from LANL, USA (d) Computational Fluid Dynamics (CFD) etc. We present here the simulation studies of standing wave and traveling wave thermoacoustic prime movers using CFD and DeltaEC. The CFD analysis is carried out using Fluent 6.3.26, incorporating the necessary boundary conditions with different working fluids at different operating pressures. The results obtained by CFD are compared with those obtained using DeltaEC. Also, the CFD simulation of the thermoacoustically driven refrigerator is presented.

  12. Extended-Term Dynamic Simulations with High Penetrations of Photovoltaic Generation.

    SciTech Connect (OSTI)

    Concepcion, Ricky James; Elliott, Ryan Thomas; Donnelly, Matt; Sanchez-Gasca, Juan

    2016-01-01

    The uncontrolled intermittent availability of renewable energy sources makes integration of such devices into today's grid a challenge. Thus, it is imperative that dynamic simulation tools used to analyze power system performance are able to support systems with high amounts of photovoltaic (PV) generation. Additionally, simulation durations expanding beyond minutes into hours must be supported. This report aims to identify the path forward for dynamic simulation tools to accom- modate these needs by characterizing the properties of power systems (with high PV penetration), analyzing how these properties affect dynamic simulation software, and offering solutions for po- tential problems. We present a study of fixed time step, explicit numerical integration schemes that may be more suitable for these goals, based on identified requirements for simulating high PV penetration systems. We also present the alternative of variable time step integration. To help determine the characteristics of systems with high PV generation, we performed small signal sta- bility studies and time domain simulations of two representative systems. Along with feedback from stakeholders and vendors, we identify the current gaps in power system modeling including fast and slow dynamics and propose a new simulation framework to improve our ability to model and simulate longer-term dynamics.

  13. ParaDiS-FEM dislocation dynamics simulation code primer (Technical...

    Office of Scientific and Technical Information (OSTI)

    When we try to perform discrete dislocation dynamics simulations for finite systems such as thin films or cylinders, the ParaDiS code must be extended. First, dislocations need to ...

  14. ParaDiS-FEM dislocation dynamics simulation code primer (Technical...

    Office of Scientific and Technical Information (OSTI)

    we try to perform discrete dislocation dynamics simulations for finite systems such as thin films or cylinders, the ParaDiS code must be extended. First, dislocations need to be...

  15. First-principles molecular dynamics simulations of condensed phase V-type

    Office of Scientific and Technical Information (OSTI)

    nerve agent reaction pathways and energy barriers (Journal Article) | SciTech Connect First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers Citation Details In-Document Search Title: First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers Authors: Gee, R H ; Kuo, I W ; Chinn, S C ; Raber, E Publication Date: 2011-07-11 OSTI Identifier: 1184114 Report

  16. L3:THM.CFD.P5.02 J.N. Shadid, T.M. Smith, R.P. Pawlowski, E....

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

    Smith, R.P. Pawlowski, E. C. Cyr, P.D. Weber SNL Completed: October 31, 2012 CASL-U-2012-0164-000 RANS CFD SIMULATIONS FOR CASL THM USING DREKAR::CFD J. N. Shadid, T. M. Smith, R. ...

  17. Large-Scale First-Principles Molecular Dynamics Simulations on the

    Office of Scientific and Technical Information (OSTI)

    BlueGene/L Platform using the Qbox Code (Conference) | SciTech Connect Conference: Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code Citation Details In-Document Search Title: Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code We demonstrate that the Qbox code supports unprecedented large-scale First-Principles Molecular Dynamics (FPMD) applications on the BlueGene/L

  18. Consortium for Advanced Simulation of Light Water Reactors

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

    An essential part of developing a closed form set of equations (closures) for prediction of two-phase flow with computational fluid dynamics (CFD) is understanding how the bubbles generat- ed by boiling interact. An accurate prediction of moderator and fuel performance once boiling has begun is needed to simulate CASL Challenge Problems related to boiling water reactors (BWRs), departure from nucleate boiling (DNB) behavior in pressurized water reactors (PWRs), loss of coolant accidents (LOCAs),

  19. CFD Modeling for Mercury Control Technology

    SciTech Connect (OSTI)

    Madsen, J.I.

    2006-12-01

    Compliance with the Clean Air Mercury Rule will require implementation of dedicated mercury control solutions at a significant portion of the U.S. coal-fired utility fleet. Activated Carbon Injection (ACI) upstream of a particulate control device (ESP or baghouse) remains one of the most promising near-term mercury control technologies. The DOE/NETL field testing program has advanced the understanding of mercury control by ACI, but a persistent need remains to develop predictive models that may improve the understanding and practical implementation of this technology. This presentation describes the development of an advanced model of in-flight mercury capture based on Computational Fluid Dynamics (CFD). The model makes detailed predictions of the induct spatial distribution and residence time of sorbent, as well as predictions of mercury capture efficiency for particular sorbent flow rates and injection grid configurations. Hence, CFD enables cost efficient optimization of sorbent injection systems for mercury control to a degree that would otherwise be impractical both for new and existing plants. In this way, modeling tools may directly address the main cost component of operating an ACI system – the sorbent expense. A typical 300 MW system is expected to require between $1 and $2 million of sorbent per year, and so even modest reductions (say 10-20%) in necessary sorbent feed injection rates will quickly make any optimization effort very worthwhile. There are few existing models of mercury capture, and these typically make gross assumptions of plug gas flow, zero velocity slip between particle and gas phase, and uniform sorbent dispersion. All of these assumptions are overcome with the current model, which is based on first principles and includes mass transfer processes occurring at multiple scales, ranging from the large-scale transport in the duct to transport within the porous structure of a sorbent particle. In principle any single one of these processes could limit the overall capture of mercury. For example, capture may be severely limited in situations where the dispersion of sorbent is poor, or where adsorption rates are low because of relatively high temperatures. Application examples taken from the DOE/NETL field test program were considered. The sites considered include Brayton Point, Meramec, Monroe, and Yates. Some general lessons learned concerning the impact of turbulence and flow stratification on dispersion and capture will be presented.

  20. CFD Calculations of S809 Aerodynamic Characteristics

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

    pressure and aerodynamic coefficients were made with wind tunnel data from the Delft University 1.8m x 1.25m low-turbulence wind tunnel. This work highlights two areas in CFD...

  1. Growth of bi- and tri-layered graphene on silicon carbide substrate via molecular dynamics simulation

    SciTech Connect (OSTI)

    Min, Tjun Kit; Yoon, Tiem Leong; Lim, Thong Leng

    2015-04-24

    Molecular dynamics (MD) simulation with simulated annealing method is used to study the growth process of bi- and tri-layered graphene on a 6H-SiC (0001) substrate via molecular dynamics simulation. Tersoff-Albe-Erhart (TEA) potential is used to describe the inter-atomic interactions among the atoms in the system. The formation temperature, averaged carbon-carbon bond length, pair correlation function, binding energy and the distance between the graphene formed and the SiC substrate are quantified. The growth mechanism, graphitization of graphene on the SiC substrate and characteristics of the surface morphology of the graphene sheet obtained in our MD simulation compare well to that observed in epitaxially grown graphene experiments and other simulation works.

  2. Fast Dynamic Simulation-Based Small Signal Stability Assessment and Control

    SciTech Connect (OSTI)

    Acharya, Naresh; Baone, Chaitanya; Veda, Santosh; Dai, Jing; Chaudhuri, Nilanjan; Leonardi, Bruno; Sanches-Gasca, Juan; Diao, Ruisheng; Wu, Di; Huang, Zhenyu; Zhang, Yu; Jin, Shuangshuang; Zheng, Bin; Chen, Yousu

    2014-12-31

    Power grid planning and operation decisions are made based on simulation of the dynamic behavior of the system. Enabling substantial energy savings while increasing the reliability of the aging North American power grid through improved utilization of existing transmission assets hinges on the adoption of wide-area measurement systems (WAMS) for power system stabilization. However, adoption of WAMS alone will not suffice if the power system is to reach its full entitlement in stability and reliability. It is necessary to enhance predictability with "faster than real-time" dynamic simulations that will enable the dynamic stability margins, proactive real-time control, and improve grid resiliency to fast time-scale phenomena such as cascading network failures. Present-day dynamic simulations are performed only during offline planning studies, considering only worst case conditions such as summer peak, winter peak days, etc. With widespread deployment of renewable generation, controllable loads, energy storage devices and plug-in hybrid electric vehicles expected in the near future and greater integration of cyber infrastructure (communications, computation and control), monitoring and controlling the dynamic performance of the grid in real-time would become increasingly important. The state-of-the-art dynamic simulation tools have limited computational speed and are not suitable for real-time applications, given the large set of contingency conditions to be evaluated. These tools are optimized for best performance of single-processor computers, but the simulation is still several times slower than real-time due to its computational complexity. With recent significant advances in numerical methods and computational hardware, the expectations have been rising towards more efficient and faster techniques to be implemented in power system simulators. This is a natural expectation, given that the core solution algorithms of most commercial simulators were developed decades ago, when High Performance Computing (HPC) resources were not commonly available.

  3. Dynamic simulation of kinematic Stirling engines: Coupled and decoupled analysis

    SciTech Connect (OSTI)

    Fischer, K.; Lemrani, H.; Stouffs, P.

    1995-12-31

    A coupled analysis modelling method of Stirling engines is presented. The main feature of this modelling method is the use of a software package combining the capabilities of a pre-/post-processor with a differential algebraic equations solver. As a result, modelling is merely a matter of linking appropriate objects from a model library and the outcoming tool is very flexible and powerful. Some simulation results are presented and compared with those obtained from a decoupled analysis. It clearly appears that the main imperfection of the model does not come from the modelling process itself but from their incomplete knowledge of the physics behind the Stirling engine operation.

  4. A dynamic process model of a natural gas combined cycle -- Model development with startup and shutdown simulations

    SciTech Connect (OSTI)

    Liese, Eric; Zitney, Stephen E.

    2013-01-01

    Research in dynamic process simulation for integrated gasification combined cycles (IGCC) with carbon capture has been ongoing at the National Energy Technology Laboratory (NETL), culminating in a full operator training simulator (OTS) and immersive training simulator (ITS) for use in both operator training and research. A derivative work of the IGCC dynamic simulator has been a modification of the combined cycle section to more closely represent a typical natural gas fired combined cycle (NGCC). This paper describes the NGCC dynamic process model and highlights some of the simulator’s current capabilities through a particular startup and shutdown scenario.

  5. Computational fluid dynamics modeling of coal gasification in a pressurized spout-fluid bed

    SciTech Connect (OSTI)

    Zhongyi Deng; Rui Xiao; Baosheng Jin; He Huang; Laihong Shen; Qilei Song; Qianjun Li

    2008-05-15

    Computational fluid dynamics (CFD) modeling, which has recently proven to be an effective means of analysis and optimization of energy-conversion processes, has been extended to coal gasification in this paper. A 3D mathematical model has been developed to simulate the coal gasification process in a pressurized spout-fluid bed. This CFD model is composed of gas-solid hydrodynamics, coal pyrolysis, char gasification, and gas phase reaction submodels. The rates of heterogeneous reactions are determined by combining Arrhenius rate and diffusion rate. The homogeneous reactions of gas phase can be treated as secondary reactions. A comparison of the calculated and experimental data shows that most gasification performance parameters can be predicted accurately. This good agreement indicates that CFD modeling can be used for complex fluidized beds coal gasification processes. 37 refs., 7 figs., 5 tabs.

  6. Modeling ramp compression experiments using large-scale molecular dynamics simulation.

    SciTech Connect (OSTI)

    Mattsson, Thomas Kjell Rene; Desjarlais, Michael Paul; Grest, Gary Stephen; Templeton, Jeremy Alan; Thompson, Aidan Patrick; Jones, Reese E.; Zimmerman, Jonathan A.; Baskes, Michael I.; Winey, J. Michael; Gupta, Yogendra Mohan; Lane, J. Matthew D.; Ditmire, Todd; Quevedo, Hernan J.

    2011-10-01

    Molecular dynamics simulation (MD) is an invaluable tool for studying problems sensitive to atomscale physics such as structural transitions, discontinuous interfaces, non-equilibrium dynamics, and elastic-plastic deformation. In order to apply this method to modeling of ramp-compression experiments, several challenges must be overcome: accuracy of interatomic potentials, length- and time-scales, and extraction of continuum quantities. We have completed a 3 year LDRD project with the goal of developing molecular dynamics simulation capabilities for modeling the response of materials to ramp compression. The techniques we have developed fall in to three categories (i) molecular dynamics methods (ii) interatomic potentials (iii) calculation of continuum variables. Highlights include the development of an accurate interatomic potential describing shock-melting of Beryllium, a scaling technique for modeling slow ramp compression experiments using fast ramp MD simulations, and a technique for extracting plastic strain from MD simulations. All of these methods have been implemented in Sandia's LAMMPS MD code, ensuring their widespread availability to dynamic materials research at Sandia and elsewhere.

  7. SciDAC Advances in Beam Dynamics Simulation: From Light Sources to Colliders

    SciTech Connect (OSTI)

    Qiang, J.; Borland, M.; Kabel, A.; Li, R.; Ryne, R.; Stern, E.; Wang, Y.; Wasserman, H.; Zhang, Y.; /SLAC

    2011-11-14

    In this paper, we report on progress that has been made in beam dynamics simulation, from light sources to colliders, during the first year of the SciDAC-2 accelerator project 'Community Petascale Project for Accelerator Science and Simulation (ComPASS).' Several parallel computational tools for beam dynamics simulation are described. Also presented are number of applications in current and future accelerator facilities (e.g., LCLS, RHIC, Tevatron, LHC, and ELIC). Particle accelerators are some of most important tools of scientific discovery. They are widely used in high-energy physics, nuclear physics, and other basic and applied sciences to study the interaction of elementary particles, to probe the internal structure of matter, and to generate high-brightness radiation for research in materials science, chemistry, biology, and other fields. Modern accelerators are complex and expensive devices that may be several kilometers long and may consist of thousands of beamline elements. An accelerator may transport trillions of charged particles that interact electromagnetically among themselves, that interact with fields produced by the accelerator components, and that interact with beam-induced fields. Large-scale beam dynamics simulations on massively parallel computers can help provide understanding of these complex physical phenomena, help minimize design cost, and help optimize machine operation. In this paper, we report on beam dynamics simulations in a variety of accelerators ranging from next generation light sources to high-energy ring colliders that have been studied during the first year of the SciDAC-2 accelerator project.

  8. Impact of Resolution on Simulation of Closed Mesoscale Cellular Convection Identified by Dynamically Guided Watershed Segmentation

    SciTech Connect (OSTI)

    Martini, Matus; Gustafson, William I.; Yang, Qing; Xiao, Heng

    2014-11-27

    Organized mesoscale cellular convection (MCC) is a common feature of marine stratocumulus that forms in response to a balance between mesoscale dynamics and smaller scale processes such as cloud radiative cooling and microphysics. We use the Weather Research and Forecasting model with chemistry (WRF-Chem) and fully coupled cloud-aerosol interactions to simulate marine low clouds during the VOCALS-REx campaign over the southeast Pacific. A suite of experiments with 3- and 9-km grid spacing indicates resolution-dependent behavior. The simulations with finer grid spacing have smaller liquid water paths and cloud fractions, while cloud tops are higher. The observed diurnal cycle is reasonably well simulated. To isolate organized MCC characteristics we develop a new automated method, which uses a variation of the watershed segmentation technique that combines the detection of cloud boundaries with a test for coincident vertical velocity characteristics. This ensures that the detected cloud fields are dynamically consistent for closed MCC, the most common MCC type over the VOCALS-REx region. We demonstrate that the 3-km simulation is able to reproduce the scaling between horizontal cell size and boundary layer height seen in satellite observations. However, the 9-km simulation is unable to resolve smaller circulations corresponding to shallower boundary layers, instead producing invariant MCC horizontal scale for all simulated boundary layers depths. The results imply that climate models with grid spacing of roughly 3 km or smaller may be needed to properly simulate the MCC structure in the marine stratocumulus regions.

  9. Accelerated molecular dynamics and equation-free methods for simulating diffusion in solids.

    SciTech Connect (OSTI)

    Deng, Jie; Zimmerman, Jonathan A.; Thompson, Aidan Patrick; Brown, William Michael; Plimpton, Steven James; Zhou, Xiao Wang; Wagner, Gregory John; Erickson, Lindsay Crowl

    2011-09-01

    Many of the most important and hardest-to-solve problems related to the synthesis, performance, and aging of materials involve diffusion through the material or along surfaces and interfaces. These diffusion processes are driven by motions at the atomic scale, but traditional atomistic simulation methods such as molecular dynamics are limited to very short timescales on the order of the atomic vibration period (less than a picosecond), while macroscale diffusion takes place over timescales many orders of magnitude larger. We have completed an LDRD project with the goal of developing and implementing new simulation tools to overcome this timescale problem. In particular, we have focused on two main classes of methods: accelerated molecular dynamics methods that seek to extend the timescale attainable in atomistic simulations, and so-called 'equation-free' methods that combine a fine scale atomistic description of a system with a slower, coarse scale description in order to project the system forward over long times.

  10. Strategic Plan for Nuclear Energy -- Knowledge Base for Advanced Modeling and Simulation (NE-KAMS)

    SciTech Connect (OSTI)

    Kimberlyn C. Mousseau

    2011-10-01

    The Nuclear Energy Computational Fluid Dynamics Advanced Modeling and Simulation (NE-CAMS) system is being developed at the Idaho National Laboratory (INL) in collaboration with Bettis Laboratory, Sandia National Laboratory (SNL), Argonne National Laboratory (ANL), Utah State University (USU), and other interested parties with the objective of developing and implementing a comprehensive and readily accessible data and information management system for computational fluid dynamics (CFD) verification and validation (V&V) in support of nuclear energy systems design and safety analysis. The two key objectives of the NE-CAMS effort are to identify, collect, assess, store and maintain high resolution and high quality experimental data and related expert knowledge (metadata) for use in CFD V&V assessments specific to the nuclear energy field and to establish a working relationship with the U.S. Nuclear Regulatory Commission (NRC) to develop a CFD V&V database, including benchmark cases, that addresses and supports the associated NRC regulations and policies on the use of CFD analysis. In particular, the NE-CAMS system will support the Department of Energy Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, which aims to develop and deploy advanced modeling and simulation methods and computational tools for reliable numerical simulation of nuclear reactor systems for design and safety analysis. Primary NE-CAMS Elements There are four primary elements of the NE-CAMS knowledge base designed to support computer modeling and simulation in the nuclear energy arena as listed below. Element 1. The database will contain experimental data that can be used for CFD validation that is relevant to nuclear reactor and plant processes, particularly those important to the nuclear industry and the NRC. Element 2. Qualification standards for data evaluation and classification will be incorporated and applied such that validation data sets will result in well-defined, well-characterized data. Element 3. Standards will be established for the design and operation of experiments for the generation of new validation data sets that are to be submitted to NE-CAMS that addresses the completeness and characterization of the dataset. Element 4. Standards will be developed for performing verification and validation (V&V) to establish confidence levels in CFD analyses of nuclear reactor processes; such processes will be acceptable and recognized by both CFD experts and the NRC.

  11. Computational Particle Dynamic Simulations on Multicore Processors (CPDMu) Final Report â?? Phase I

    SciTech Connect (OSTI)

    Mark S. Schmalz

    2011-07-24

    Statement of Problem - Department of Energy has many legacy codes for simulation of computational particle dynamics and computational fluid dynamics applications that are designed to run on sequential processors and are not easily parallelized. Emerging high-performance computing architectures employ massively parallel multicore architectures (e.g., graphics processing units) to increase throughput. Parallelization of legacy simulation codes is a high priority, to achieve compatibility, efficiency, accuracy, and extensibility. General Statement of Solution - A legacy simulation application designed for implementation on mainly-sequential processors has been represented as a graph G. Mathematical transformations, applied to G, produce a graph representation {und G} for a high-performance architecture. Key computational and data movement kernels of the application were analyzed/optimized for parallel execution using the mapping G {yields} {und G}, which can be performed semi-automatically. This approach is widely applicable to many types of high-performance computing systems, such as graphics processing units or clusters comprised of nodes that contain one or more such units. Phase I Accomplishments - Phase I research decomposed/profiled computational particle dynamics simulation code for rocket fuel combustion into low and high computational cost regions (respectively, mainly sequential and mainly parallel kernels), with analysis of space and time complexity. Using the research team's expertise in algorithm-to-architecture mappings, the high-cost kernels were transformed, parallelized, and implemented on Nvidia Fermi GPUs. Measured speedups (GPU with respect to single-core CPU) were approximately 20-32X for realistic model parameters, without final optimization. Error analysis showed no loss of computational accuracy. Commercial Applications and Other Benefits - The proposed research will constitute a breakthrough in solution of problems related to efficient parallel computation of particle and fluid dynamics simulations. These problems occur throughout DOE, military and commercial sectors: the potential payoff is high. We plan to license or sell the solution to contractors for military and domestic applications such as disaster simulation (aerodynamic and hydrodynamic), Government agencies (hydrological and environmental simulations), and medical applications (e.g., in tomographic image reconstruction). Keywords - High-performance Computing, Graphic Processing Unit, Fluid/Particle Simulation. Summary for Members of Congress - Department of Energy has many simulation codes that must compute faster, to be effective. The Phase I research parallelized particle/fluid simulations for rocket combustion, for high-performance computing systems.

  12. Development of a dynamic simulator for a natural gas combined cycle (NGCC) power plant with post-combustion carbon capture

    SciTech Connect (OSTI)

    Liese, E.; Zitney, S.

    2012-01-01

    The AVESTAR Center located at the U.S. Department of Energy’s National Energy Technology Laboratory and West Virginia University is a world-class research and training environment dedicated to using dynamic process simulation as a tool for advancing the safe, efficient and reliable operation of clean energy plants with CO{sub 2} capture. The AVESTAR Center was launched with a high-fidelity dynamic simulator for an Integrated Gasification Combined Cycle (IGCC) power plant with pre-combustion carbon capture. The IGCC dynamic simulator offers full-scope Operator Training Simulator (OTS) Human Machine Interface (HMI) graphics for realistic, real-time control room operation and is integrated with a 3D virtual Immersive Training Simulator (ITS), thus allowing joint control room and field operator training. The IGCC OTS/ITS solution combines a “gasification with CO{sub 2} capture” process simulator with a “combined cycle” power simulator into a single high-performance dynamic simulation framework. This presentation will describe progress on the development of a natural gas combined cycle (NGCC) dynamic simulator based on the syngas-fired combined cycle portion of AVESTAR’s IGCC dynamic simulator. The 574 MW gross NGCC power plant design consisting of two advanced F-class gas turbines, two heat recovery steam generators (HRSGs), and a steam turbine in a multi-shaft 2x2x1 configuration will be reviewed. Plans for integrating a post-combustion carbon capture system will also be discussed.

  13. Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

    SciTech Connect (OSTI)

    Wall, Michael E.; Van Benschoten, Andrew H.; Sauter, Nicholas K.; Adams, Paul D.; Fraser, James S.; Terwilliger, Thomas C.

    2014-12-01

    X-ray diffraction from protein crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering is limited to what is available in the mean electron density. The diffuse scattering arises from correlations in the electron density variations and therefore contains information about collective motions in proteins. Previous studies using molecular-dynamics (MD) simulations to model diffuse scattering have been hindered by insufficient sampling of the conformational ensemble. To overcome this issue, we have performed a 1.1-?s MD simulation of crystalline staphylococcal nuclease, providing 100-fold more sampling than previous studies. This simulation enables reproducible calculations of the diffuse intensity and predicts functionally important motions, including transitions among at least eight metastable states with different active-site geometries. The total diffuse intensity calculated using the MD model is highly correlated with the experimental data. In particular, there is excellent agreement for the isotropic component of the diffuse intensity, and substantial but weaker agreement for the anisotropic component. The decomposition of the MD model into protein and solvent components indicates that protein–solvent interactions contribute substantially to the overall diffuse intensity. In conclusion, diffuse scattering can be used to validate predictions from MD simulations and can provide information to improve MD models of protein motions.

  14. Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

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

    Wall, Michael E.; Van Benschoten, Andrew H.; Sauter, Nicholas K.; Adams, Paul D.; Fraser, James S.; Terwilliger, Thomas C.

    2014-12-01

    X-ray diffraction from protein crystals includes both sharply peaked Bragg reflections and diffuse intensity between the peaks. The information in Bragg scattering is limited to what is available in the mean electron density. The diffuse scattering arises from correlations in the electron density variations and therefore contains information about collective motions in proteins. Previous studies using molecular-dynamics (MD) simulations to model diffuse scattering have been hindered by insufficient sampling of the conformational ensemble. To overcome this issue, we have performed a 1.1-μs MD simulation of crystalline staphylococcal nuclease, providing 100-fold more sampling than previous studies. This simulation enables reproducible calculationsmore » of the diffuse intensity and predicts functionally important motions, including transitions among at least eight metastable states with different active-site geometries. The total diffuse intensity calculated using the MD model is highly correlated with the experimental data. In particular, there is excellent agreement for the isotropic component of the diffuse intensity, and substantial but weaker agreement for the anisotropic component. The decomposition of the MD model into protein and solvent components indicates that protein–solvent interactions contribute substantially to the overall diffuse intensity. In conclusion, diffuse scattering can be used to validate predictions from MD simulations and can provide information to improve MD models of protein motions.« less

  15. Adjoints and Large Data Sets in Computational Fluid Dynamics...

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

    Oana Marin Speaker(s) Title: Postdoctoral Appointee, MCS Optimal flow control and stability analysis are some of the fields within Computational Fluid Dynamics (CFD) that...

  16. MHD SIMULATIONS OF ACTIVE GALACTIC NUCLEUS JETS IN A DYNAMIC GALAXY CLUSTER MEDIUM

    SciTech Connect (OSTI)

    Mendygral, P. J.; Jones, T. W.; Dolag, K.

    2012-05-10

    We present a pair of three-dimensional magnetohydrodynamical simulations of intermittent jets from a central active galactic nucleus (AGN) in a galaxy cluster extracted from a high-resolution cosmological simulation. The selected cluster was chosen as an apparently relatively relaxed system, not having undergone a major merger in almost 7 Gyr. Despite this characterization and history, the intracluster medium (ICM) contains quite active 'weather'. We explore the effects of this ICM weather on the morphological evolution of the AGN jets and lobes. The orientation of the jets is different in the two simulations so that they probe different aspects of the ICM structure and dynamics. We find that even for this cluster, which can be characterized as relaxed by an observational standard, the large-scale, bulk ICM motions can significantly distort the jets and lobes. Synthetic X-ray observations of the simulations show that the jets produce complex cavity systems, while synthetic radio observations reveal bending of the jets and lobes similar to wide-angle tail radio sources. The jets are cycled on and off with a 26 Myr period using a 50% duty cycle. This leads to morphological features similar to those in 'double-double' radio galaxies. While the jet and ICM magnetic fields are generally too weak in the simulations to play a major role in the dynamics, Maxwell stresses can still become locally significant.

  17. Dielectric relaxation of ethylene carbonate and propylene carbonate from molecular dynamics simulations

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

    Chaudhari, Mangesh I.; You, Xinli; Pratt, Lawrence R.; Rempe, Susan B.

    2015-11-24

    Ethylene carbonate (EC) and propylene carbonate (PC) are widely used solvents in lithium (Li)-ion batteries and supercapacitors. Ion dissolution and diffusion in those media are correlated with solvent dielectric responses. Here, we use all-atom molecular dynamics simulations of the pure solvents to calculate dielectric constants and relaxation times, and molecular mobilities. The computed results are compared with limited available experiments to assist more exhaustive studies of these important characteristics. As a result, the observed agreement is encouraging and provides guidance for further validation of force-field simulation models for EC and PC solvents.

  18. Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

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

    Fattebert, Jean-Luc; Lau, Edmond Y.; Bennion, Brian J.; Huang, Patrick; Lightstone, Felice C.

    2015-10-22

    Enzymes are complicated solvated systems that typically require many atoms to simulate their function with any degree of accuracy. We have recently developed numerical techniques for large scale First-Principles molecular dynamics simulations and applied them to study the enzymatic reaction catalyzed by acetylcholinesterase. We carried out Density functional theory calculations for a quantum mechanical (QM) sub- system consisting of 612 atoms with an O(N) complexity finite-difference approach. The QM sub-system is embedded inside an external potential field representing the electrostatic effect due to the environment. We obtained finite temperature sampling by First-Principles molecular dynamics for the acylation reaction of acetylcholinemore » catalyzed by acetylcholinesterase. Our calculations shows two energies barriers along the reaction coordinate for the enzyme catalyzed acylation of acetylcholine. In conclusion, the second barrier (8.5 kcal/mole) is rate-limiting for the acylation reaction and in good agreement with experiment.« less

  19. Dynamical consequences of a constraint on the Langevin thermostat in molecular cluster simulation

    SciTech Connect (OSTI)

    Stinson, Jake L.; Kathmann, Shawn M.; Ford, Ian J.

    2014-11-17

    We investigate some unusual behaviour observed while performing molecular dynamics simulations with the DL_POLY_4.03 code. Under the standard Langevin thermostat, atoms appear to be thermalised to different temperatures, depending on their mass and on the total number of particles in the system. We find that an imposed constraint whereby no thermal noise acts on the centre of mass of the system is the cause of the unexpected behaviour. This is demonstrated by solving the stochastic dynamics for the constrained thermostat and comparing the results with simulation data. The effect of the constraint can be considerable for small systems with disparate masses. By removing the constraint the Langevin thermostat may be restored to its intended behaviour and this has been implemented as an option in DL_POLY_4.05. SMK was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences.

  20. Dispersion curves from short-time molecular dynamics simulation. 1. Diatomic chain results

    SciTech Connect (OSTI)

    Noid, D.W.; Broocks, B.T.; Gray, S.K.; Marple, S.L.

    1988-06-16

    The multiple signal classification method (MUSIC) for frequency estimation is used to compute the frequency dispersion curves of a diatomic chain from the time-dependent structure factor. In this paper, the authors demonstrate that MUSIC can accurately determine the frequencies from very short time trajectories. MUSIC is also used to show how the frequencies can vary in time, i.e., along a trajectory. The method is ideally suited for analyzing molecular dynamics simulations of large systems.

  1. A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor

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

    Yang, L. H.; Brooks III, E. D.; Belak, J.

    1992-01-01

    A molecular dynamics algorithm for performing large-scale simulations using the Parallel C Preprocessor (PCP) programming paradigm on the BBN TC2000, a massively parallel computer, is discussed. The algorithm uses a linked-cell data structure to obtain the near neighbors of each atom as time evoles. Each processor is assigned to a geometric domain containing many subcells and the storage for that domain is private to the processor. Within this scheme, the interdomain (i.e., interprocessor) communication is minimized.

  2. Implied Dynamic Feedback of 3D IR Radiative Transfer on Simulated Cloud Fields

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

    Implied Dynamic Feedback of 3D IR Radiative Transfer on Simulated Cloud Fields D. B. Mechem and Y. L. Kogan Cooperative Institute for Mesoscale Meteorological Studies University of Oklahoma Norman, Oklahoma M. Ovtchinnikov Pacific Northwest National Laboratory Richland, Washington K. F. Evans University of Colorado Boulder, Colorado A. B. Davis Los Alamos National Laboratory Los Alamos, New Mexico R. F. Cahalan National Aeronautics and Space Administration Goddard Space Flight Center Greenbelt,

  3. L3:THM.CFD.P9.05 Milestone Report Single/Multiphase CFD Assessment, Verification,

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

    Milestone Report Single/Multiphase CFD Assessment, Verification, and Validation Yidong Xia and Hong Luo North Carolina State University September 30, 2014 CASL-8-2014-0210-000 CASL-U-2014-0210-000 L3:THM.CFD.P9.05 Single/Multiphase CFD assessment, verification, and validation L3:THM.CFD.P9.05 milestone report Yidong Xia and Hong Luo Department of Mechanical and Aerospace Engineering North Carolina State University, Raleigh, NC, 27695, USA CASL-U-2014-0210-000 L3:THM.CFD.P9.05 On the performance

  4. Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations

    SciTech Connect (OSTI)

    Chen Shilu; Fang Weihai

    2009-08-07

    In the present paper we report a theoretical study on mechanistic photodissociation of acetaldehyde (CH{sub 3}CHO). Stationary structures for H{sub 2} and CO eliminations in the ground state (S{sub 0}) have been optimized with density functional theory method, which is followed by the intrinsic reaction coordinate and ab initio molecular dynamics calculations to confirm the elimination mechanism. Equilibrium geometries, transition states, and intersection structures for the C-C and C-H dissociations in excited states were determined by the complete-active-space self-consistent field (CASSCF) method. Based on the CASSCF optimized structures, the potential energy profiles for the dissociations were refined by performing the single-point calculations using the multireference configuration interaction method. Upon the low-energy irradiation of CH{sub 3}CHO (265 nm<{lambda}<318 nm), the T{sub 1} C-C bond fission following intersystem crossing from the S{sub 1} state is the predominant channel and the minor channel, the ground-state elimination to CH{sub 4}+CO after internal conversion (IC) from S{sub 1} to S{sub 0}, could not be excluded. With the photon energy increasing, another pathway of IC, achieved via an S{sub 1}/S{sub 0} intersection point resulting from the S{sub 1} C-C bond fission, becomes accessible and increases the yield of CH{sub 4}+CO.

  5. Spectral solver for multi-scale plasma physics simulations with dynamically adaptive number of moments

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

    Vencels, Juris; Delzanno, Gian Luca; Johnson, Alec; Peng, Ivy Bo; Laure, Erwin; Markidis, Stefano

    2015-06-01

    A spectral method for kinetic plasma simulations based on the expansion of the velocity distribution function in a variable number of Hermite polynomials is presented. The method is based on a set of non-linear equations that is solved to determine the coefficients of the Hermite expansion satisfying the Vlasov and Poisson equations. In this paper, we first show that this technique combines the fluid and kinetic approaches into one framework. Second, we present an adaptive strategy to increase and decrease the number of Hermite functions dynamically during the simulation. The technique is applied to the Landau damping and two-stream instabilitymore » test problems. Performance results show 21% and 47% saving of total simulation time in the Landau and two-stream instability test cases, respectively.« less

  6. Spectral solver for multi-scale plasma physics simulations with dynamically adaptive number of moments

    SciTech Connect (OSTI)

    Vencels, Juris; Delzanno, Gian Luca; Johnson, Alec; Peng, Ivy Bo; Laure, Erwin; Markidis, Stefano

    2015-06-01

    A spectral method for kinetic plasma simulations based on the expansion of the velocity distribution function in a variable number of Hermite polynomials is presented. The method is based on a set of non-linear equations that is solved to determine the coefficients of the Hermite expansion satisfying the Vlasov and Poisson equations. In this paper, we first show that this technique combines the fluid and kinetic approaches into one framework. Second, we present an adaptive strategy to increase and decrease the number of Hermite functions dynamically during the simulation. The technique is applied to the Landau damping and two-stream instability test problems. Performance results show 21% and 47% saving of total simulation time in the Landau and two-stream instability test cases, respectively.

  7. Computational fluid dynamics improves liner cementing operation

    SciTech Connect (OSTI)

    Barton, N.A.; Archer, G.L. ); Seymour, D.A. )

    1994-09-26

    The use of computational fluid dynamics (CFD), an analytical tool for studying fluid mechanics, helped plan the successful cementing of a critical liner in a North Sea extended reach well. The results from CFD analysis increased the confidence in the primary cementing of the liner. CFD modeling was used to quantify the effects of increasing the displacement rate and of rotating the liner on the mud flow distribution in the annulus around the liner.

  8. CFD INVESTIGATION OF EXPERIMENTAL DATA PROPOSED TO BE A VALIDATION DATA SET

    SciTech Connect (OSTI)

    Richard W. Johnson

    2009-07-01

    The U. S. Department of Energy (DOE) is currently supporting the development of a next generation nuclear plant (NGNP). The NGNP is based on the very high temperature reactor (VHTR), which is a Gen. IV gas-cooled reactor concept that will use helium as the coolant. Computational fluid dynamics (CFD) calculations are to be employed to estimate the details of the flow and heat transfer in the lower plenum where the heated coolant empties before exiting the reactor vessel. While it is expected that CFD will be able to provide detailed information about the flow, it must be validated using experimental data. Detailed experimental data have been taken in the INL’s matched index of refraction (MIR) facility of a scaled model of a section of the prismatic VHTR lower plenum. The present article examines the data that were taken to determine the suitability of such data to be a validation data set for CFD calculations. CFD calculations were made to compare with the experimental data to explore potential issues and make recommendations regarding the MIR data.

  9. The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations

    SciTech Connect (OSTI)

    Pan, Jianjun [University of South Florida, Tampa (USF)] [University of South Florida, Tampa (USF); Cheng, Xiaolin [ORNL] [ORNL; Monticelli, Luca [Institut National de la Santé et de la Recherche Médicale (INSERM) and INTS, France] [Institut National de la Santé et de la Recherche Médicale (INSERM) and INTS, France; Heberle, Frederick A [ORNL] [ORNL; Kucerka, Norbert [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,] [Atomic Energy of Canada Limited (AECL), Canadian Neutron Beam Centre (CNBC) and Comenius University,; Tieleman, D. Peter [University of Calgary, ALberta, Canada] [University of Calgary, ALberta, Canada; Katsaras, John [ORNL] [ORNL

    2014-01-01

    Phosphatidylserine (PS) lipids play essential roles in biological processes, including enzyme activation and apoptosis. We report on the molecular structure and atomic scale interactions of a fluid bilayer composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylserine (POPS). A scattering density profile model, aided by molecular dynamics (MD) simulations, was developed to jointly refine different contrast small-angle neutron and X-ray scattering data, which yielded a lipid area of 62.7 A2 at 25 C. MD simulations with POPS lipid area constrained at different values were also performed using all-atom and aliphatic united-atom models. The optimal simulated bilayer was obtained using a model-free comparison approach. Examination of the simulated bilayer, which agrees best with the experimental scattering data, reveals a preferential interaction between Na+ ions and the terminal serine and phosphate moieties. Long-range inter-lipid interactions were identified, primarily between the positively charged ammonium, and the negatively charged carboxylic and phosphate oxygens. The area compressibility modulus KA of the POPS bilayer was derived by quantifying lipid area as a function of surface tension from area-constrained MD simulations. It was found that POPS bilayers possess a much larger KA than that of neutral phosphatidylcholine lipid bilayers. We propose that the unique molecular features of POPS bilayers may play an important role in certain physiological functions.

  10. A 2-D Test Problem for CFD Modeling Heat Transfer in Spent Fuel Transfer Cask Neutron Shields

    SciTech Connect (OSTI)

    Zigh, Ghani; Solis, Jorge; Fort, James A.

    2011-01-14

    In the United States, commercial spent nuclear fuel is typically moved from spent fuel pools to outdoor dry storage pads within a transfer cask system that provides radiation shielding to protect personnel and the surrounding environment. The transfer casks are cylindrical steel enclosures with integral gamma and neutron radiation shields. Since the transfer cask system must be passively cooled, decay heat removal from spent nuclear fuel canister is limited by the rate of heat transfer through the cask components, and natural convection from the transfer cask surface. The primary mode of heat transfer within the transfer cask system is conduction, but some cask designs incorporate a liquid neutron shield tank surrounding the transfer cask structural shell. In these systems, accurate prediction of natural convection within the neutron shield tank is an important part of assessing the overall thermal performance of the transfer cask system. The large-scale geometry of the neutron shield tank, which is typically an annulus approximately 2 meters in diameter but only 5-10 cm in thickness, and the relatively small scale velocities (typically less than 5 cm/s) represent a wide range of spatial and temporal scales that contribute to making this a challenging problem for computational fluid dynamics (CFD) modeling. Relevant experimental data at these scales are not available in the literature, but some recent modeling studies offer insights into numerical issues and solutions; however, the geometries in these studies, and for the experimental data in the literature at smaller scales, all have large annular gaps that are not prototypic of the transfer cask neutron shield. This paper presents results for a simple 2-D problem that is an effective numerical analog for the neutron shield application. Because it is 2-D, solutions can be obtained relatively quickly allowing a comparison and assessment of sensitivity to model parameter changes. Turbulence models are considered as well as the tradeoff between steady state and transient solutions. Solutions are compared for two commercial CFD codes, FLUENT and STAR-CCM+. The results can be used to provide input to the CFD Best Practices for this application. Following study results for the 2-D test problem, a comparison of simulation results is provided for a high Rayleigh number experiment with large annular gap. Because the geometry of this validation is significantly different from the neutron shield, and due to the critical nature of this application, the argument is made for new experiments at representative scales

  11. Advanced CFD Models for High Efficiency Compression Ignition Engines |

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

    Department of Energy CFD Models for High Efficiency Compression Ignition Engines Advanced CFD Models for High Efficiency Compression Ignition Engines Advanced CFD models for high efficiency compression-ignition engines can be used to show how turbulence-chemistry interactions influence autoignition and combustion. PDF icon p-19_raja.pdf More Documents & Publications Vehicle Technologies Office Merit Review 2014: High Efficiency GDI Engine Research, with Emphasis on Ignition Systems

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

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

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

    2015-08-01

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

  13. Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

    SciTech Connect (OSTI)

    Varanasi, S. R. E-mail: guskova@ipfdd.de; John, A.; Guskova, O. A. E-mail: guskova@ipfdd.de; Sommer, J.-U.

    2015-06-14

    Fullerene C{sub 60} sub-colloidal particle with diameter ?1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C{sub 60} fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C{sub 60} are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique.

  14. Sandia Energy - Scattering Dynamics

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

    Scattering Dynamics Home Transportation Energy Predictive Simulation of Engines Combustion Chemistry Chemical Dynamics Scattering Dynamics Scattering DynamicsAshley...

  15. Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations

    SciTech Connect (OSTI)

    Mester, Zoltan; Panagiotopoulos, Athanassios Z.

    2015-01-28

    The mean ionic activity coefficients of aqueous NaCl solutions of varying concentrations at 298.15 K and 1 bar have been obtained from molecular dynamics simulations by gradually turning on the interactions of an ion pair inserted into the solution. Several common non-polarizable water and ion models have been used in the simulations. Gibbs-Duhem equation calculations of the thermodynamic activity of water are used to confirm the thermodynamic consistency of the mean ionic activity coefficients. While the majority of model combinations predict the correct trends in mean ionic activity coefficients, they overestimate their values at high salt concentrations. The solubility predictions also suffer from inaccuracies, with all models underpredicting the experimental values, some by large factors. These results point to the need for further ion and water model development.

  16. Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

    SciTech Connect (OSTI)

    Dumpala, Santoshrupa; Broderick, Scott R.; Rajan, Krishna; Khalilov, Umedjon; Neyts, Erik C.; Duin, Adri C. T. van; Provine, J; Howe, Roger T.

    2015-01-05

    In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO{sub 2} and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature.

  17. A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

    SciTech Connect (OSTI)

    Shimojo, Fuyuki; Hattori, Shinnosuke [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States) [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan); Kalia, Rajiv K.; Mou, Weiwei; Nakano, Aiichiro; Nomura, Ken-ichi; Rajak, Pankaj; Vashishta, Priya [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States)] [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Kunaseth, Manaschai [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States) [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); National Nanotechnology Center, Pathumthani 12120 (Thailand); Ohmura, Satoshi [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States) [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan); Department of Physics, Kyoto University, Kyoto 606-8502 (Japan); Shimamura, Kohei [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States) [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Department of Physics, Kumamoto University, Kumamoto 860-8555 (Japan); Department of Applied Quantum Physics and Nuclear Engineering, Kyushu University, Fukuoka 819-0395 (Japan)

    2014-05-14

    We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at the peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786?432 cores for a 50.3 × 10{sup 6}-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16?661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques are employed for efficiently calculating the long-range exact exchange correction and excited-state forces. The NAQMD trajectories are analyzed to extract the rates of various excitonic processes, which are then used in KMC simulation to study the dynamics of the global exciton flow network. This has allowed the study of large-scale photoexcitation dynamics in 6400-atom amorphous molecular solid, reaching the experimental time scales.

  18. Molecular dynamics simulations of grain boundaries in thin nanocrystalline silicon films

    SciTech Connect (OSTI)

    Berman, G.P.; Doolen, G.D.; Mainieri, R.; Campbell, D.K.; Luchnikov, V.A. |

    1997-10-01

    Using molecular dynamics simulations, the grain boundaries in thin polycrystalline silicon films (considered as promising material for future nanoelectronic devices) are investigated. It is shown that in polysilicon film with randomly oriented grains the majority of grain boundaries are disordered. However, some grains with small mutual orientation differences can form extended crystalline patterns. The structure of the grain boundaries satisfies the thermodynamical criterion. The majority of atoms in the grain boundaries are tetrahedrally coordinated with the nearest neighbors, even though the grain boundaries are disordered. The grain boundary matter is characterized as an amorphous phase with a characteristic tetragonality value.

  19. Molecular dynamics simulations of organic SIMS with Cu{sub n} (n=1-3) clusters

    SciTech Connect (OSTI)

    Townes, J. A.; White, A. K.; Krantzman, K. D.; Garrison, B. J.

    1999-06-10

    Molecular dynamics simulations have been performed to study the effect of cluster size on the emission yield and damage cross section in organic SIMS. A model system composed of a monolayer of biphenyl molecules on a Cu(001) substrate was bombarded with Cu{sub n} (n=1-3) projectiles at kinetic energies of 0.100 keV per atom. The yield increases with cluster size, but a nonlinear enhancement in yield is not observed. The yield-to-damage ratio, on the other hand, increases with the use of clusters, indicating that clusters have the potential to improve the sensitivity of SIMS.

  20. Molecular Dynamics Simulations of Displacement Cascades in Single and Polycrystalline Zirconia

    SciTech Connect (OSTI)

    Du Jincheng

    2009-03-10

    Displacement cascades in zirconia have been studied using classical molecular dynamics simulations. Polycrystalline zirconia with nano-meter grains were created using Voronoi polyhedra construction and studied in comparison with single crystalline zirconia. The results show that displacement cascades with similar kinetic energy generated larger number of displaced atoms in polycrystalline than in the single crystal structure. The fraction of atoms with coordination number change was also higher in polycrystalline zirconia that was explained to be due to the diffusion of oxygen and relaxation at grain boundaries.

  1. Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent

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

    Bjorgaard, J. A.; Nelson, T.; Kalinin, K.; Kuzmenko, V.; Velizhanin, K. A.; Tretiak, S.

    2015-04-28

    In this study, an efficient method of treating solvent effects in excited state molecular dynamics (ESMD) is implemented and tested by exploring the solvatochromic effects in substituted p-phenylene vinylene oligomers. A continuum solvent model is used which has very little computational overhead. This allows simulations of ESMD with solvent effects on the scale of hundreds of picoseconds for systems of up to hundreds of atoms. At these time scales, solvatochromic shifts in fluoresence spectra can be described. Solvatochromic shifts in absorption and fluorescence spectra from ESMD are compared with time-dependent density functional theory calculations and experiments.

  2. REVIEW OF EXPERIMENTAL CAPABILITIES AND HYDRODYNAMIC DATA FOR VALIDATION OF CFD-BASED PREDICTIONS FOR SLURRY BUBBLE COLUMN REACTORS

    SciTech Connect (OSTI)

    Donna Post Guillen; Daniel S. Wendt; Steven P. Antal; Michael Z. Podowski

    2007-11-01

    The purpose of this paper is to document the review of several open-literature sources of both experimental capabilities and published hydrodynamic data to aid in the validation of a Computational Fluid Dynamics (CFD) based model of a slurry bubble column (SBC). The review included searching the Web of Science, ISI Proceedings, and Inspec databases, internet searches as well as other open literature sources. The goal of this study was to identify available experimental facilities and relevant data. Integral (i.e., pertaining to the SBC system), as well as fundamental (i.e., separate effects are considered), data are included in the scope of this effort. The fundamental data is needed to validate the individual mechanistic models or closure laws used in a Computational Multiphase Fluid Dynamics (CMFD) simulation of a SBC. The fundamental data is generally focused on simple geometries (i.e., flow between parallel plates or cylindrical pipes) or custom-designed tests to focus on selected interfacial phenomena. Integral data covers the operation of a SBC as a system with coupled effects. This work highlights selected experimental capabilities and data for the purpose of SBC model validation, and is not meant to be an exhaustive summary.

  3. REVIEW OF EXPERIMENTAL CAPABILITIES AND HYDRODYNAMIC DATA FOR VALIDATION OF CFD BASED PREDICTIONS FOR SLURRY BUBBLE COLUMN REACTORS

    SciTech Connect (OSTI)

    Donna Post Guillen; Daniel S. Wendt

    2007-11-01

    The purpose of this paper is to document the review of several open-literature sources of both experimental capabilities and published hydrodynamic data to aid in the validation of a Computational Fluid Dynamics (CFD) based model of a slurry bubble column (SBC). The review included searching the Web of Science, ISI Proceedings, and Inspec databases, internet searches as well as other open literature sources. The goal of this study was to identify available experimental facilities and relevant data. Integral (i.e., pertaining to the SBC system), as well as fundamental (i.e., separate effects are considered), data are included in the scope of this effort. The fundamental data is needed to validate the individual mechanistic models or closure laws used in a Computational Multiphase Fluid Dynamics (CMFD) simulation of a SBC. The fundamental data is generally focused on simple geometries (i.e., flow between parallel plates or cylindrical pipes) or custom-designed tests to focus on selected interfacial phenomena. Integral data covers the operation of a SBC as a system with coupled effects. This work highlights selected experimental capabilities and data for the purpose of SBC model validation, and is not meant to be an exhaustive summary.

  4. Phase-Contrast MRI and CFD Modeling of Apparent 3He Gas Flow in Rat Pulmonary Airways

    SciTech Connect (OSTI)

    Minard, Kevin R.; Kuprat, Andrew P.; Kabilan, Senthil; Jacob, Rick E.; Einstein, Daniel R.; Carson, James P.; Corley, Richard A.

    2012-08-01

    Phase-contrast (PC) magnetic resonance imaging (MRI) with hyperpolarized 3He is potentially useful for developing and testing patient-specific models of pulmonary airflow. One challenge, however, is that PC-MRI provides apparent values of local 3He velocity that not only depend on actual airflow but also on gas diffusion. This not only blurs laminar flow patterns in narrow airways but also introduces anomalous airflow structure that reflects gas-wall interactions. Here, both effects are predicted in a live rat using computational fluid dynamics (CFD), and for the first time, simulated patterns of apparent 3He gas velocity are compared with in-vivo PC-MRI. Results show (1) that correlations (R2) between measured and simulated airflow patterns increase from 0.23 to 0.79 simply by accounting for apparent 3He transport, and that (2) remaining differences are mainly due to uncertain airway segmentation and partial volume effects stemming from relatively coarse MRI resolution. Higher-fidelity testing of pulmonary airflow predictions should therefore be possible with future imaging improvements.

  5. Inter-cage dynamics in structure I, II, and H fluoromethane hydrates as studied by NMR and molecular dynamics simulations

    SciTech Connect (OSTI)

    Trueba, Alondra Torres; Kroon, Maaike C.; Peters, Cor J.; Moudrakovski, Igor L.; Ratcliffe, Christopher I.; Ripmeester, John A.; Alavi, Saman

    2014-06-07

    Prospective industrial applications of clathrate hydrates as materials for gas separation require further knowledge of cavity distortion, cavity selectivity, and defects induction by guest-host interactions. The results presented in this contribution show that under certain temperature conditions the guest combination of CH{sub 3}F and a large polar molecule induces defects on the clathrate hydrate framework that allow intercage guest dynamics. {sup 13}C NMR chemical shifts of a CH{sub 3}F/CH{sub 4}/TBME sH hydrate and a temperature analysis of the {sup 2}H NMR powder lineshapes of a CD{sub 3}F/THF sII and CD{sub 3}F/TBME sH hydrate, displayed evidence that the populations of CH{sub 4} and CH{sub 3}F in the D and D{sup ?} cages were in a state of rapid exchange. A hydrogen bonding analysis using molecular dynamics simulations on the TBME/CH{sub 3}F and TBME/CH{sub 4} sH hydrates showed that the presence of CH{sub 3}F enhances the hydrogen bonding probability of the TBME molecule with the water molecules of the cavity. Similar results were obtained for THF/CH{sub 3}F and THF/CH{sub 4} sII hydrates. The enhanced hydrogen bond formation leads to the formation of defects in the water hydrogen bonding lattice and this can enhance the migration of CH{sub 3}F molecules between adjacent small cages.

  6. A model of lipid-free Apolipoprotein A-I revealed by iterative molecular dynamics simulation

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

    Zhang, Xing; Lei, Dongsheng; Zhang, Lei; Rames, Matthew; Zhang, Shengli

    2015-03-20

    Apolipoprotein A-I (apo A-I), the major protein component of high-density lipoprotein, has been proven inversely correlated to cardiovascular risk in past decades. The lipid-free state of apo A-I is the initial stage which binds to lipids forming high-density lipoprotein. Molecular models of lipid-free apo A-I have been reported by methods like X-ray crystallography and chemical cross-linking/mass spectrometry (CCL/MS). Through structural analysis we found that those current models had limited consistency with other experimental results, such as those from hydrogen exchange with mass spectrometry. Through molecular dynamics simulations, we also found those models could not reach a stable equilibrium state. Therefore,more » by integrating various experimental results, we proposed a new structural model for lipidfree apo A-I, which contains a bundled four-helix N-terminal domain (1–192) that forms a variable hydrophobic groove and a mobile short hairpin C-terminal domain (193–243). This model exhibits an equilibrium state through molecular dynamics simulation and is consistent with most of the experimental results known from CCL/MS on lysine pairs, fluorescence resonance energy transfer and hydrogen exchange. This solution-state lipid-free apo A-I model may elucidate the possible conformational transitions of apo A-I binding with lipids in high-density lipoprotein formation.« less

  7. A model of lipid-free Apolipoprotein A-I revealed by iterative molecular dynamics simulation

    SciTech Connect (OSTI)

    Zhang, Xing; Lei, Dongsheng; Zhang, Lei; Rames, Matthew; Zhang, Shengli

    2015-03-20

    Apolipoprotein A-I (apo A-I), the major protein component of high-density lipoprotein, has been proven inversely correlated to cardiovascular risk in past decades. The lipid-free state of apo A-I is the initial stage which binds to lipids forming high-density lipoprotein. Molecular models of lipid-free apo A-I have been reported by methods like X-ray crystallography and chemical cross-linking/mass spectrometry (CCL/MS). Through structural analysis we found that those current models had limited consistency with other experimental results, such as those from hydrogen exchange with mass spectrometry. Through molecular dynamics simulations, we also found those models could not reach a stable equilibrium state. Therefore, by integrating various experimental results, we proposed a new structural model for lipidfree apo A-I, which contains a bundled four-helix N-terminal domain (1–192) that forms a variable hydrophobic groove and a mobile short hairpin C-terminal domain (193–243). This model exhibits an equilibrium state through molecular dynamics simulation and is consistent with most of the experimental results known from CCL/MS on lysine pairs, fluorescence resonance energy transfer and hydrogen exchange. This solution-state lipid-free apo A-I model may elucidate the possible conformational transitions of apo A-I binding with lipids in high-density lipoprotein formation.

  8. Simulation and dynamics of entropy-driven, molecular self-assembly processes

    SciTech Connect (OSTI)

    Mayer, B.; Kohler, G.,; Rasmussen, S.,

    1997-04-01

    Molecular self-assembly is frequently found to generate higher-order functional structures in biochemical systems. One such example is the self-assembly of lipids in aqueous solution forming membranes, micelles, and vesicles; another is the dynamic formation and rearrangement of the cytoskeleton. These processes are often driven by local, short-range forces and therefore the dynamics is solely based on local interactions. In this paper, we introduce a cellular automata based simulation, the lattice molecular automaton, in which data structures, representing different molecular entities such as water and hydrophilic and hydrophobic monomers, share locally propagated force information on a hexagonal, two-dimensional lattice. The purpose of this level of description is the simulation of entropic and enthalpic flows in a microcanonical, molecular ensemble to gain insight about entropy-driven processes in molecular many-particle systems. Three applications are shown, i.e., modeling structural features of a polar solvent, cluster formation of hydrophobic monomers in a polar environment, and the self-assembly of polymers. Processes leading to phase separation on a molecular level are discussed. A thorough discussion of the computational details, advantages, and limitations of the lattice molecular automaton approach is given elsewhere [B. Mayer and S. Rasmussen (unpublished)]. {copyright} {ital 1997} {ital The American Physical Society}

  9. Study on the thermal resistance in secondary particles chain of silica aerogel by molecular dynamics simulation

    SciTech Connect (OSTI)

    Liu, M. [Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing100190 (China); Department of Physics, University of Chinese Academy of Sciences, Beijing 100049 (China); Qiu, L., E-mail: qiulin111@sina.com, E-mail: jzzhengxinghua@163.com; Zheng, X. H., E-mail: qiulin111@sina.com, E-mail: jzzhengxinghua@163.com; Zhu, J.; Tang, D. W. [Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing100190 (China)

    2014-09-07

    In this article, molecular dynamics simulation was performed to study the heat transport in secondary particles chain of silica aerogel. The two adjacent particles as the basic heat transport unit were modelled to characterize the heat transfer through the calculation of thermal resistance and vibrational density of states (VDOS). The total thermal resistance of two contact particles was predicted by non-equilibrium molecular dynamics simulations (NEMD). The defects were formed by deleting atoms in the system randomly first and performing heating and quenching process afterwards to achieve the DLCA (diffusive limited cluster-cluster aggregation) process. This kind of treatment showed a very reasonable prediction of thermal conductivity for the silica aerogels compared with the experimental values. The heat transport was great suppressed as the contact length increased or defect concentration increased. The constrain effect of heat transport was much significant when contact length fraction was in the small range (<0.5) or the defect concentration is in the high range (>0.5). Also, as the contact length increased, the role of joint thermal resistance played in the constraint of heat transport was increasing. However, the defect concentration did not affect the share of joint thermal resistance as the contact length did. VDOS of the system was calculated by numerical method to characterize the heat transport from atomic vibration view. The smaller contact length and greater defect concentration primarily affected the longitudinal acoustic modes, which ultimately influenced the heat transport between the adjacent particles.

  10. High Resolution Simulation of Beam Dynamics in Electron Linacs for Free Electron Lasers

    SciTech Connect (OSTI)

    Ryne, R.D.; Venturini, M.; Zholents, A.A.; Qiang, J.

    2009-01-05

    In this paper we report on large scale multi-physics simulation of beam dynamics in electron linacs for next generation free electron lasers (FELs). We describe key features of a parallel macroparticle simulation code including three-dimensional (3D) space-charge effects, short-range structure wake fields, longitudinal coherent synchrotron radiation (CSR) wake fields, and treatment of radiofrequency (RF) accelerating cavities using maps obtained from axial field profiles. A macroparticle up-sampling scheme is described that reduces the shot noise from an initial distribution with a smaller number of macroparticles while maintaining the global properties of the original distribution. We present a study of the microbunching instability which is a critical issue for future FELs due to its impact on beam quality at the end of the linac. Using parameters of a planned FEL linac at Lawrence Berkeley National Laboratory (LBNL), we show that a large number of macroparticles (beyond 100 million) is needed to control numerical shot noise that drives the microbunching instability. We also explore the effect of the longitudinal grid on simulation results. We show that acceptable results are obtained with around 2048 longitudinal grid points, and we discuss this in view of the spectral growth rate predicted from linear theory. As an application, we present results from simulations using one billion macroparticles of the FEL linac under design at LBNL. We show that the final uncorrelated energy spread of the beam depends not only on the initial uncorrelated energy spread but also depends strongly on the shape of the initial current profile. By using a parabolic initial current profile, 5 keV initial uncorrelated energy spread at 40 MeV injection energy, and improved linac design, those simulations demonstrate that a reasonable beam quality can be achieved at the end of the linac, with the final distribution having about 100 keV energy spread, 2.4 GeV energy, and 1.2 kA peak current.

  11. Modified Baryonic Dynamics: two-component cosmological simulations with light sterile neutrinos

    SciTech Connect (OSTI)

    Angus, G.W.; Gentile, G.; Diaferio, A.; Famaey, B.; Heyden, K.J. van der E-mail: diaferio@ph.unito.it E-mail: gianfranco.gentile@ugent.be

    2014-10-01

    In this article we continue to test cosmological models centred on Modified Newtonian Dynamics (MOND) with light sterile neutrinos, which could in principle be a way to solve the fine-tuning problems of the standard model on galaxy scales while preserving successful predictions on larger scales. Due to previous failures of the simple MOND cosmological model, here we test a speculative model where the modified gravitational field is produced only by the baryons and the sterile neutrinos produce a purely Newtonian field (hence Modified Baryonic Dynamics). We use two-component cosmological simulations to separate the baryonic N-body particles from the sterile neutrino ones. The premise is to attenuate the over-production of massive galaxy cluster halos which were prevalent in the original MOND plus light sterile neutrinos scenario. Theoretical issues with such a formulation notwithstanding, the Modified Baryonic Dynamics model fails to produce the correct amplitude for the galaxy cluster mass function for any reasonable value of the primordial power spectrum normalisation.

  12. Modifications to WRFs dynamical core to improve the treatment of moisture for large-eddy simulations

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

    Xiao, Heng; Endo, Satoshi; Wong, May; Skamarock, William C.; Klemp, Joseph B.; Fast, Jerome D.; Gustafson, Jr., William I.; Vogelmann, Andrew; Wang, Hailong; Liu, Yangang; et al

    2015-10-29

    Yamaguchi and Feingold (2012) note that the cloud fields in their large-eddy simulations (LESs) of marine stratocumulus using the Weather Research and Forecasting (WRF) model exhibit a strong sensitivity to time stepping choices. In this study, we reproduce and analyze this sensitivity issue using two stratocumulus cases, one marine and one continental. Results show that (1) the sensitivity is associated with spurious motions near the moisture jump between the boundary layer and the free atmosphere, and (2) these spurious motions appear to arise from neglecting small variations in water vapor mixing ratio (qv) in the pressure gradient calculation in themore » acoustic sub-stepping portion of the integration procedure. We show that this issue is remedied in the WRF dynamical core by replacing the prognostic equation for the potential temperature θ with one for the moist potential temperature θm=θ(1+1.61qv), which allows consistent treatment of moisture in the calculation of pressure during the acoustic sub-steps. With this modification, the spurious motions and the sensitivity to the time stepping settings (i.e., the dynamic time step length and number of acoustic sub-steps) are eliminated in both of the example stratocumulus cases. In conclusion, this modification improves the applicability of WRF for LES applications, and possibly other models using similar dynamical core formulations, and also permits the use of longer time steps than in the original code.« less

  13. Modifications to WRFs dynamical core to improve the treatment of moisture for large-eddy simulations

    SciTech Connect (OSTI)

    Xiao, Heng; Endo, Satoshi; Wong, May; Skamarock, William C.; Klemp, Joseph B.; Fast, Jerome D.; Gustafson, Jr., William I.; Vogelmann, Andrew; Wang, Hailong; Liu, Yangang; Lin, Wuyin

    2015-10-29

    Yamaguchi and Feingold (2012) note that the cloud fields in their large-eddy simulations (LESs) of marine stratocumulus using the Weather Research and Forecasting (WRF) model exhibit a strong sensitivity to time stepping choices. In this study, we reproduce and analyze this sensitivity issue using two stratocumulus cases, one marine and one continental. Results show that (1) the sensitivity is associated with spurious motions near the moisture jump between the boundary layer and the free atmosphere, and (2) these spurious motions appear to arise from neglecting small variations in water vapor mixing ratio (qv) in the pressure gradient calculation in the acoustic sub-stepping portion of the integration procedure. We show that this issue is remedied in the WRF dynamical core by replacing the prognostic equation for the potential temperature θ with one for the moist potential temperature θm=θ(1+1.61qv), which allows consistent treatment of moisture in the calculation of pressure during the acoustic sub-steps. With this modification, the spurious motions and the sensitivity to the time stepping settings (i.e., the dynamic time step length and number of acoustic sub-steps) are eliminated in both of the example stratocumulus cases. In conclusion, this modification improves the applicability of WRF for LES applications, and possibly other models using similar dynamical core formulations, and also permits the use of longer time steps than in the original code.

  14. High-rate Plastic Deformation of Nanocrystalline Tantalum to Large Strains: Molecular Dynamics Simulation

    SciTech Connect (OSTI)

    Rudd, R E

    2009-02-05

    Recent advances in the ability to generate extremes of pressure and temperature in dynamic experiments and to probe the response of materials has motivated the need for special materials optimized for those conditions as well as a need for a much deeper understanding of the behavior of materials subjected to high pressure and/or temperature. Of particular importance is the understanding of rate effects at the extremely high rates encountered in those experiments, especially with the next generation of laser drives such as at the National Ignition Facility. Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic configurations that were produced through simulations of solidification in the work of Streitz et al [Phys. Rev. Lett. 96, (2006) 225701]. These 3D polycrystalline systems have typical grain sizes of 10-20 nm. We also study a rapidly quenched liquid (amorphous solid) tantalum. We apply a constant volume (isochoric), constant temperature (isothermal) shear deformation over a range of strain rates, and compute the resulting stress-strain curves to large strains for both uniaxial and biaxial compression. We study the rate dependence and identify plastic deformation mechanisms. The identification of the mechanisms is facilitated through a novel technique that computes the local grain orientation, returning it as a quaternion for each atom. This analysis technique is robust and fast, and has been used to compute the orientations on the fly during our parallel MD simulations on supercomputers. We find both dislocation and twinning processes are important, and they interact in the weak strain hardening in these extremely fine-grained microstructures.

  15. Molecular Dynamics Simulation and Analysis of Interfacial Water at Selected Sulfide Mineral Surfaces under Anaerobic Conditions

    SciTech Connect (OSTI)

    Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.

    2014-04-10

    In this paper, we report on a molecular dynamics simulation (MDS) study of the behavior of interfacial water at selected sulfide mineral surfaces under anaerobic conditions. The study revealed the interfacial water structure and wetting characteristics of the pyrite (100) surface, galena (100) surface, chalcopyrite (012) surface, sphalerite (110) surface, and molybdenite surfaces (i.e., the face, armchair-edge, and zigzag-edge surfaces), including simulated contact angles, relative number density profiles, water dipole orientations, hydrogen-bonding, and residence times. For force fields of the metal and sulfur atoms in selected sulfide minerals used in the MDS, we used the universal force field (UFF) and another set of force fields optimized by quantum chemical calculations for interactions with interfacial water molecules at selected sulfide mineral surfaces. Simulation results for the structural and dynamic properties of interfacial water molecules indicate the natural hydrophobic character for the selected sulfide mineral surfaces under anaerobic conditions as well as the relatively weak hydrophobicity for the sphalerite (110) surface and two molybdenite edge surfaces. Part of the financial support for this study was provided by the U.S. Department of Energy (DOE) under Basic Science Grant No. DE-FG-03-93ER14315. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the DOE, funded work performed by Liem X. Dang. Battelle operates Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES. The authors are grateful to Professor Tsun-Mei Chang for valuable discussions.

  16. A Sub-grid Model for an Array of Immersed Cylinders in Coarse-grid Multiphase Flow Simulations of a Carbon Capture Device

    SciTech Connect (OSTI)

    Sarkar, Avik; Sun, Xin; Sundaresan, Sankaran

    2012-12-01

    A post-combustion carbon-capture system utilizing a bubbling fluidized bed of sorbent particles is currently being developed as a part of the Carbon Capture and Simulation Initiative (CCSI) efforts. Adsorption of carbon dioxide (CO2) by these amine based sorbent particles is exothermic and arrays of immersed cylindrical heat transfer tubes are often utilized to maintain the lower temperatures favorable for CO2 capture. In multiphase computational fluid dynamics (CFD) simulations of the full-scale devices, which can be up to 10 m in size, approximately 103 cells are required in each dimension to accurately resolve the cylindrical tubes, which are only a few centimeters in diameter. Since the tubes cannot be resolved explicitly in CFD simulations, alternate methods to account for the influence of these immersed objects need to be developed.

  17. Development of an object-oriented dynamics simulator for a LFR DEMO

    SciTech Connect (OSTI)

    Ponciroli, R.; Bortot, S.; Lorenzi, S.; Cammi, A.

    2012-07-01

    A control-oriented dynamics simulator for a Generation IV Lead-cooled Fast Reactor (LFR) demonstrator (DEMO) has been developed aimed at providing a flexible, simple and fast-running tool allowing to perform design-basis transient and stability analyses, and to lay the foundations for the study of the system control strategy. For such purposes, a model representing a compromise between accuracy and straightforwardness has been necessarily sought, and in this view an object-oriented approach based on the Modelica language has been adopted. The reactor primary and secondary systems have been implemented by assembling both component models already available in a specific thermal-hydraulic library, and ad hoc developed nuclear component models suitably modified according to the specific DEMO configuration. The resulting overall plant simulator, incorporating also the balance of plant, consists in the following essential parts: core, integrated steam generator/primary pump block, cold and hot legs, primary coolant cold pool, turbine, heat sink, secondary coolant pump. Afterwards, the reactor response to typical transient initiators has been investigated: feedwater mass flow rate and temperature enhancement, turbine admission valve coefficient variation, increase of primary coolant mass flow rate, and transient of overpower have been simulated; results have been compared with the outcomes of analogous analyses performed by employing a lumped-parameter DEMO plant model. (authors)

  18. Dynamic simulations of geologic materials using combined FEM/DEM/SPH analysis

    SciTech Connect (OSTI)

    Morris, J P; Johnson, S M

    2008-03-26

    An overview of the Lawrence Discrete Element Code (LDEC) is presented, and results from a study investigating the effect of explosive and impact loading on geologic materials using the Livermore Distinct Element Code (LDEC) are detailed. LDEC was initially developed to simulate tunnels and other structures in jointed rock masses using large numbers of polyhedral blocks. Many geophysical applications, such as projectile penetration into rock, concrete targets, and boulder fields, require a combination of continuum and discrete methods in order to predict the formation and interaction of the fragments produced. In an effort to model this class of problems, LDEC now includes implementations of Cosserat point theory and cohesive elements. This approach directly simulates the transition from continuum to discontinuum behavior, thereby allowing for dynamic fracture within a combined finite element/discrete element framework. In addition, there are many application involving geologic materials where fluid-structure interaction is important. To facilitate solution of this class of problems a Smooth Particle Hydrodynamics (SPH) capability has been incorporated into LDEC to simulate fully coupled systems involving geologic materials and a saturating fluid. We will present results from a study of a broad range of geomechanical problems that exercise the various components of LDEC in isolation and in tandem.

  19. Simulating Collisions for Hydrokinetic Turbines

    SciTech Connect (OSTI)

    Richmond, Marshall C.; Romero Gomez, Pedro DJ; Rakowski, Cynthia L.

    2013-10-01

    Evaluations of blade-strike on an axial-flow Marine Hydrokinetic turbine were conducted using a conventional methodology as well as an alternative modeling approach proposed in the present document. The proposed methodology integrates the following components into a Computa- tional Fluid Dynamics (CFD) model: (i) advanced eddy-resolving flow simulations, (ii) ambient turbulence based on field data, (iii) moving turbine blades in highly transient flows, and (iv) Lagrangian particles to mimic the potential fish pathways. The sensitivity of blade-strike prob- ability to the following conditions was also evaluated: (i) to the turbulent environment, (ii) to fish size and (iii) to mean stream flow velocity. The proposed methodology provided fraction of collisions and offered the capability of analyzing the causal relationships between the flow envi- ronment and resulting strikes on rotating blades. Overall, the conventional methodology largely overestimates the probability of strike, and lacks the ability to produce potential fish and aquatic biota trajectories as they interact with the rotating turbine. By using a set of experimental corre- lations of exposure-response of living fish colliding on moving blades, the occurrence, frequency and intensity of the particle collisions was next used to calculate the survival rate of fish crossing the MHK turbine. This step indicated survival rates always greater than 98%. Although the proposed CFD framework is computationally more expensive, it provides the advantage of evaluating multiple mechanisms of stress and injury of hydrokinetic turbine devices on fish.

  20. Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach

    SciTech Connect (OSTI)

    Antipov, Sergey V.; Ye, Ziyu; Ananth, Nandini

    2015-05-14

    We introduce a new semiclassical (SC) framework, the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), that can be tuned to reproduce existing quantum-limit and classical-limit SC approximations to quantum real-time correlation functions. Applying a modified Filinov transformation to a quantum-limit SC formulation leads to the association of a Filinov parameter with each degree of freedom in the system; varying this parameter from zero to infinity controls the extent of quantization of the corresponding mode. The resulting MQC-IVR expression provides a consistent dynamic framework for mixed quantum-classical simulations and we demonstrate its numerical accuracy in the calculation of real-time correlation functions for a model 1D system and a model 2D system over the full range of quantum- to classical-limit behaviors.

  1. Melting behaviour of gold-platinum nanoalloy clusters by molecular dynamics simulations

    SciTech Connect (OSTI)

    Ong, Yee Pin; Yoon, Tiem Leong; Lim, Thong Leng

    2015-04-24

    The melting behavior of bimetallic gold-platinum nanoclusters is studied by applying Brownian-type isothermal molecular dynamics (MD) simulation, a program modified from the cubic coupling scheme (CCS). The process begins with the ground-state structures obtained from global minimum search algorithm and proceeds with the investigation of the effect of temperature on the thermal properties of gold-platinum nanoalloy clusters. N-body Gupta potential has been employed in order to account for the interactions between gold and platinum atoms. The ground states of the nanoalloy clusters, which are core-shell segregated, are heated until they become thermally segregated. The detailed melting mechanism of the nanoalloy clusters is studied via this approach to provide insight into the thermal stability of the nanoalloy clusters.

  2. Solvent Electrostriction-Driven Peptide Folding Revealed by Quasi Gaussian Entropy Theory and Molecular Dynamics Simulation

    SciTech Connect (OSTI)

    Noe, F [University of Heidelberg; Daidone, Isabella [University of Heidelberg; Smith, Jeremy C [ORNL; DiNola, Alfredo [University of Rome; Amadei, Andrea [University of Rome 'Tor Vergata', Rome, Italy

    2008-08-01

    A quantitative understanding of the complex relationship between microscopic structure and the thermodynamics driving peptide and protein folding is a major goal of biophysical chemistry. Here, we present a methodology comprising the use of an extended quasi-Gaussian entropy theory parametrized using molecular dynamics simulation that provides a complete description of the thermodynamics of peptide conformational states. The strategy is applied to analyze the conformational thermodynamics of MR121-GSGSW, a peptide well characterized in experimental studies. The results demonstrate that the extended state of the peptide possesses the lowest partial molar entropy. The origin of this entropy decrease is found to be in the increase of the density and orientational order of the hydration water molecules around the peptide, induced by the 'unfolding'. While such a reduction of the configurational entropy is usually associated with the hydrophobic effect, it is here found to be mainly due to the interaction of the solute charges with the solvent, that is, electrostriction.

  3. Solvent Electrostriction Driven Peptide Folding revealed by Quasi-Gaussian Entropy Theory and Molecular Dynamics Simulation

    SciTech Connect (OSTI)

    Noe, F [University of Heidelberg; Daidone, Isabella [University of Heidelberg; Smith, Jeremy C [ORNL; DiNola, Alfredo [University of Rome; Amadei, Andrea [University of Rome 'Tor Vergata', Rome, Italy

    2008-06-01

    A quantitative understanding of the complex relationship between microscopic structure and the thermodynamics driving peptide and protein folding is a major goal of biophysical chemistry. Here, we present a methodology comprising the use of an extended quasi-Gaussian entropy theory parametrized using molecular dynamics simulation that provides a complete description of the thermodynamics of peptide conformational states. The strategy is applied to analyze the conformational thermodynamics of MR121-GSGSW, a peptide well characterized in experimental studies. The results demonstrate that the extended state of the peptide possesses the lowest partial molar entropy. The origin of this entropy decrease is found to be in the increase of the density and orientational order of the hydration water molecules around the peptide, induced by the 'unfolding'. While such a reduction of the configurational entropy is usually associated with the hydrophobic effect, it is here found to be mainly due to the interaction of the solute charges with the solvent, that is, electrostriction.

  4. HDL surface lipids mediate CETP binding as revealed by electron microscopy and molecular dynamics simulation

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

    Zhang, Meng; Charles, River; Tong, Huimin; Zhang, Lei; Patel, Mili; Wang, Francis; Rames, Matthew J.; Ren, Amy; Rye, Kerry-Anne; Qiu, Xiayang; et al

    2015-03-04

    Cholesteryl ester transfer protein (CETP) mediates the transfer of cholesterol esters (CE) from atheroprotective high-density lipoproteins (HDL) to atherogenic low-density lipoproteins (LDL). CETP inhibition has been regarded as a promising strategy for increasing HDL levels and subsequently reducing the risk of cardiovascular diseases (CVD). Although the crystal structure of CETP is known, little is known regarding how CETP binds to HDL. Here, we investigated how various HDL-like particles interact with CETP by electron microscopy and molecular dynamics simulations. Results showed that CETP binds to HDL via hydrophobic interactions rather than protein-protein interactions. The HDL surface lipid curvature generates a hydrophobicmore » environment, leading to CETP hydrophobic distal end interaction. This interaction is independent of other HDL components, such as apolipoproteins, cholesteryl esters and triglycerides. Thus, disrupting these hydrophobic interactions could be a new therapeutic strategy for attenuating the interaction of CETP with HDL.« less

  5. Molecular dynamics simulations of 30 and 2 keV Ga in Si

    SciTech Connect (OSTI)

    Giannuzzi, Lucille A.; Garrison, Barbara J.

    2007-09-15

    Focused Ga{sup +} ion beams are routinely used at high incident angles for specimen preparation. Molecular dynamics simulations of 2 and 30 keV Ga bombardment of Si(011) at a grazing angle of 88 deg. were conducted to assess sputtering characteristics and damage depth. The bombardment of atomically flat surfaces and surfaces with vacancies shows little energy transfer yielding ion reflection. The bombardment of surfaces with adatoms allows for the coupling of the energy of motion parallel to the surface into the substrate resulting in sputtering. The adatom and one other Si atom eject, and motion in the substrate occurs down to a depth of 13 A. Experimental evidence shows that sputtering is a reality, suggesting that an atomically flat surface is never achieved.

  6. Plant-wide dynamic simulation of an IGCC plant with CO2 capture

    SciTech Connect (OSTI)

    Bhattacharyya, D.; Turton, R.; Zitney, S.

    2009-01-01

    To eliminate the harmful effects of greenhouse gases, especially that of CO2, future coalfired power plants need to consider the option for CO2 capture. The loss in efficiency for CO2 capture is less in an Integrated Gasification Combined Cycle (IGCC) plant compared to other conventional coal combustion processes. However, no IGCC plant with CO2 capture currently exists in the world. Therefore, it is important to consider the operability and controllability issues of such a plant before it is commercially built. With this objective in mind, a detailed plant-wide dynamic simulation of an IGCC plant with CO2 capture has been developed. The plant considers a General Electric Energy (GEE)-type downflow radiant-only gasifier followed by a quench section. A two-stage water gas shift (WGS) reaction is considered for conversion of about 96 mol% of CO to CO2. A two-stage acid gas removal (AGR) process based on a physical solvent is simulated for selective capture of H2S and CO2. The clean syngas is sent to a gas turbine (GT) followed by a heat recovery steam generator (HRSG). The steady state results are validated with data from a commercial gasifier. A 5 % ramp increase in the flowrate of coal is introduced to study the system dynamics. To control the conversion of CO at a desired level in the WGS reactors, the steam/CO ratio is manipulated. This strategy is found to be efficient for this operating condition. In the absence of an efficient control strategy in the AGR process, the environmental emissions exceeded the limits by a great extent.

  7. Dynamics of a globular protein and its hydration water studied by neutron scattering and MD simulations

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

    Chen, Sow-Hsin; Lagi, Marco; Chu, Xiang-qiang; Zhang, Yang; Kim, Chansoo; Faraone, Antonio; Fratini, Emiliano; Baglioni, Piero

    2010-01-01

    This review article describes our neutron scattering experiments made in the past four years for the understanding of the single-particle (hydrogen atom) dynamics of a protein and its hydration water and the strong coupling between them. We found that the key to this strong coupling is the existence of a fragile-to-strong dynamic crossover (FSC) phenomenon occurring at around T L = 225±5 K in the hydration water. On lowering of the temperature toward FSC, the structure of hydration water makes a transition from predominantly the high density form (HDL), a more fluid state, to predominantly the low density formmore » (LDL), a less fluid state, derived from the existence of a liquid–liquid critical point at an elevated pressure. We show experimentally that this sudden switch in the mobility of hydration water on Lysozyme, B-DNA and RNA triggers the dynamic transition, at a temperature T D = 220 K, for these biopolymers. In the glassy state, below T D , the biopolymers lose their vital conformational flexibility resulting in a substantial diminishing of their biological functions. We also performed molecular dynamics (MD) simulations on a realistic model of hydrated lysozyme powder, which confirms the existence of the FSC and the hydration level dependence of the FSC temperature. Furthermore, we show a striking feature in the short time relaxation ( β -relaxation) of protein dynamics, which is the logarithmic decay spanning 3 decades (from ps to ns). The long time α -relaxation shows instead a diffusive behavior, which supports the liquid-like motions of protein constituents. We then discuss our recent high-resolution X-ray inelastic scattering studies of globular proteins, Lysozyme and Bovine Serum Albumin. We were able to measure the dispersion relations of collective, intra-protein phonon-like excitations in these proteins for the first time. We found that the phonon energies show a marked softening and at the same time their population increases substantially in a certain wave vector range when temperature crosses over the T D . Thus the increase of biological activities above T D has positive correlation with activation of slower and large amplitude collective motions of a protein.« less

  8. Development of a Prototype Lattice Boltzmann Code for CFD of Fusion Systems.

    SciTech Connect (OSTI)

    Pattison, Martin J; Premnath, Kannan N; Banerjee, Sanjoy; Dwivedi, Vinay

    2007-02-26

    Designs of proposed fusion reactors, such as the ITER project, typically involve the use of liquid metals as coolants in components such as heat exchangers, which are generally subjected to strong magnetic fields. These fields induce electric currents in the fluids, resulting in magnetohydrodynamic (MHD) forces which have important effects on the flow. The objective of this SBIR project was to develop computational techniques based on recently developed lattice Boltzmann techniques for the simulation of these MHD flows and implement them in a computational fluid dynamics (CFD) code for the study of fluid flow systems encountered in fusion engineering. The code developed during this project, solves the lattice Boltzmann equation, which is a kinetic equation whose behaviour represents fluid motion. This is in contrast to most CFD codes which are based on finite difference/finite volume based solvers. The lattice Boltzmann method (LBM) is a relatively new approach which has a number of advantages compared with more conventional methods such as the SIMPLE or projection method algorithms that involve direct solution of the Navier-Stokes equations. These are that the LBM is very well suited to parallel processing, with almost linear scaling even for very large numbers of processors. Unlike other methods, the LBM does not require solution of a Poisson pressure equation leading to a relatively fast execution time. A particularly attractive property of the LBM is that it can handle flows in complex geometries very easily. It can use simple rectangular grids throughout the computational domain -- generation of a body-fitted grid is not required. A recent advance in the LBM is the introduction of the multiple relaxation time (MRT) model; the implementation of this model greatly enhanced the numerical stability when used in lieu of the single relaxation time model, with only a small increase in computer time. Parallel processing was implemented using MPI and demonstrated the ability of the LBM to scale almost linearly. The equation for magnetic induction was also solved using a lattice Boltzmann method. This approach has the advantage that it fits in well to the framework used for the hydrodynamic equations, but more importantly that it preserves the ability of the code to run efficiently on parallel architectures. Since the LBM is a relatively recent model, a number of new developments were needed to solve the magnetic induction equation for practical problems. Existing methods were only suitable for cases where the fluid viscosity and the magnetic resistivity are of the same order, and a preconditioning method was used to allow the simulation of liquid metals, where these properties differ by several orders of magnitude. An extension of this method to the hydrodynamic equations allowed faster convergence to steady state. A new method of imposing boundary conditions using an extrapolation technique was derived, enabling the magnetic field at a boundary to be specified. Also, a technique by which the grid can be stretched was formulated to resolve thin layers at high imposed magnetic fields, allowing flows with Hartmann numbers of several thousand to be quickly and efficiently simulated. In addition, a module has been developed to calculate the temperature field and heat transfer. This uses a total variation diminishing scheme to solve the equations and is again very amenable to parallelisation. Although, the module was developed with thermal modelling in mind, it can also be applied to passive scalar transport. The code is fully three dimensional and has been applied to a wide variety of cases, including both laminar and turbulent flows. Validations against a series of canonical problems involving both MHD effects and turbulence have clearly demonstrated the ability of the LBM to properly model these types of flow. As well as applications to fusion engineering, the resulting code is flexible enough to be applied to a wide range of other flows, in particular those requiring parallel computations with many processors. For example, at

  9. Molecular dynamics simulations of shock waves in hydroxyl-terminated polybutadiene melts: Mechanical and structural responses

    SciTech Connect (OSTI)

    Fröhlich, Markus G. E-mail: ThompsonDon@missouri.edu; Sewell, Thomas D. Thompson, Donald L. E-mail: ThompsonDon@missouri.edu

    2014-01-14

    The mechanical and structural responses of hydroxyl-terminated cis-1,4-polybutadiene melts to shock waves were investigated by means of all-atom non-reactive molecular dynamics simulations. The simulations were performed using the OPLS-AA force field but with the standard 12-6 Lennard-Jones potential replaced by the Buckingham exponential-6 potential to better represent the interactions at high compression. Monodisperse systems containing 64, 128, and 256 backbone carbon atoms were studied. Supported shock waves were generated by impacting the samples onto stationary pistons at impact velocities of 1.0, 1.5, 2.0, and 2.5 km s{sup ?1}, yielding shock pressures between approximately 2.8 GPa and 12.5 GPa. Single-molecule structural properties (squared radii of gyration, asphericity parameters, and orientational order parameters) and mechanical properties (density, shock pressure, shock temperature, and shear stress) were analyzed using a geometric binning scheme to obtain spatio-temporal resolution in the reference frame centered on the shock front. Our results indicate that while shear stress behind the shock front is relieved on a ?0.5 ps time scale, a shock-induced transition to a glass-like state occurs with a concomitant increase of structural relaxation times by several orders of magnitude.

  10. Numerical simulation of the compressor coil of the plasma dynamic accelerator

    SciTech Connect (OSTI)

    Thomas, P.

    1997-01-01

    The plasma dynamic accelerator accelerates a plasma to very high velocities in a coaxial accelerator and then compresses it in a compressor coil, achieving high densities. The axial component of the current distribution, extending from the tip of the coaxial accelerator`s center electrode to the coil turns, causes compressing forces, the radial component yields accelerating forces. The rapid change of the coil current induces azimuthal eddy currents in the plasma that interact with the coil`s magnetic field, again yielding Lorentz forces. Aerodynamic compression may also be an important effect. A new two-dimensional magnetohydrodynamics code is used to investigate which of these effects are really important for the compression. The code allows one to simulate all effects mentioned separately and in combination. In a first step only aerodynamic compression is considered. Then each electromagnetic effect is imposed on the system. Finally, a complete simulation of the compressor coil is performed. The analysis of the results provides new insights in the way the coil operates. This paper presents important aspects of the mathematical model and of the numerical implementation and reports results.

  11. Ab initio molecular dynamics simulation of pressure-induced phase transformation of BeO

    SciTech Connect (OSTI)

    Xiao, H. Y.; Duan, G.; Zu, X. T.; Weber, W. J.

    2011-05-05

    Ab initio molecular dynamics (MD) method has been used to study high pressure-induced phase transformation in BeO based on the local density approximation (LDA) and the generalized gradient approximation (GGA). Both methods show that the wurtzite (WZ) and zinc blende (ZB) BeO transforms to the rocksalt (RS) structure smoothly at high pressure. The transition pressures obtained from the LDA method are about 40 GPa larger than the GGA result for both WZ ? RS and ZB ? RS phase transformations, and the phase transformation mechanisms revealed by the LDA and GGA methods are different. For WZ ? RS phase transformations both mechanisms obtained from the LDA and GGA methods are not comparable to the previous ab initio MD simulations of WZ BeO at 700 GPa based on the GGA method. It is suggested that the phase transformation mechanisms of BeO revealed by the ab initio MD simulations are affected remarkably by the exchange–correlation functional employed and the way of applying pressure.

  12. Traction–separation relationships for hydrogen induced grain boundary embrittlement in nickel via molecular dynamics simulations

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

    Barrows, Wesley; Dingreville, Rémi; Spearot, Douglas

    2015-10-19

    A statistical approach combined with molecular dynamics simulations is used to study the influence of hydrogen on intergranular decohesion. This methodology is applied to a Ni Σ3(112)[11¯0] symmetric tilt grain boundary. Hydrogenated grain boundaries with different H concentrations are constructed using an energy minimization technique with initial H atom positions guided by Monte Carlo simulation results. Decohesion behavior is assessed through extraction of a traction–separation relationship during steady-state crack propagation in a statistically meaningful approach, building upon prior work employing atomistic cohesive zone volume elements (CZVEs). A sensitivity analysis is performed on the numerical approach used to extract the traction–separationmore » relationships, clarifying the role of CZVE size, threshold parameters necessary to differentiate elastic and decohesion responses, and the numerical averaging technique. Results show that increasing H coverage at the Ni Σ3(112)[11¯0] grain boundary asymmetrically influences the crack tip velocity during propagation, leads to a general decrease in the work of separation required for crack propagation, and provides a reduction in the peak stress in the extracted traction–separation relationship. Furthermore the present framework offers a meaningful vehicle to pass atomistically derived interfacial behavior to higher length scale formulations for intergranular fracture.« less

  13. Molecular dynamics simulation of diffusion and electrical conductivity in montmorillonite interlayers

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

    Greathouse, Jeffery A.; Cygan, Randall T.; Fredrich, Joanne T.; Jerauld, Gary R.

    2016-01-20

    In this study, the diffusion of water and ions in the interlayer region of smectite clay minerals represents a direct probe of the type and strength of clay–fluid interactions. Interlayer diffusion also represents an important link between molecular simulation and macroscopic experiments. Here we use molecular dynamics simulation to investigate trends in cation and water diffusion in montmorillonite interlayers, looking specifically at the effects of layer charge, interlayer cation and cation charge (sodium or calcium), water content, and temperature. For Na-montmorillonite, the largest increase in ion and water diffusion coefficients occurs between the one-layer and two-layer hydrates, corresponding to themore » transition from inner-sphere to outer-sphere surface complexes. Calculated activation energies for ion and water diffusion in Na-montmorillonite are similar to each other and to the water hydrogen bond energy, suggesting the breaking of water–water and water–clay hydrogen bonds as a likely mechanism for interlayer diffusion. A comparison of interlayer diffusion with that of bulk electrolyte solutions reveals a clear trend of decreasing diffusion coefficient with increasing electrolyte concentration, and in most cases the interlayer diffusion results are nearly coincident with the corresponding bulk solutions. Trends in electrical conductivities computed from the ion diffusion coefficients are also compared.« less

  14. Testing thermal gradient driving force for grain boundary migration using molecular dynamics simulations

    SciTech Connect (OSTI)

    Bai, Xian-Ming; Zhang, Yongfeng; Tonks, Michael R.

    2015-02-01

    Strong thermal gradients in low-thermal-conductivity ceramics may drive extended defects, such as grain boundaries and voids, to migrate in preferential directions. In this work, molecular dynamics simulations are conducted to study thermal gradient driven grain boundary migration and to verify a previously proposed thermal gradient driving force equation, using uranium dioxide as a model system. It is found that a thermal gradient drives grain boundaries to migrate up the gradient and the migration velocity increases under a constant gradient owing to the increase in mobility with temperature. Different grain boundaries migrate at very different rates due to their different intrinsic mobilities. The extracted mobilities from the thermal gradient driven simulations are compared with those calculated from two other well-established methods and good agreement between the three different methods is found, demonstrating that the theoretical equation of the thermal gradient driving force is valid, although a correction of one input parameter should be made. The discrepancy in the grain boundary mobilities between modeling and experiments is also discussed.

  15. Traction–separation relationships for hydrogen induced grain boundary embrittlement in nickel via molecular dynamics simulations

    SciTech Connect (OSTI)

    Barrows, Wesley; Dingreville, Rémi; Spearot, Douglas

    2015-10-19

    A statistical approach combined with molecular dynamics simulations is used to study the influence of hydrogen on intergranular decohesion. This methodology is applied to a Ni ?3(112)[11¯0] symmetric tilt grain boundary. Hydrogenated grain boundaries with different H concentrations are constructed using an energy minimization technique with initial H atom positions guided by Monte Carlo simulation results. Decohesion behavior is assessed through extraction of a traction–separation relationship during steady-state crack propagation in a statistically meaningful approach, building upon prior work employing atomistic cohesive zone volume elements (CZVEs). A sensitivity analysis is performed on the numerical approach used to extract the traction–separation relationships, clarifying the role of CZVE size, threshold parameters necessary to differentiate elastic and decohesion responses, and the numerical averaging technique. Results show that increasing H coverage at the Ni ?3(112)[11¯0] grain boundary asymmetrically influences the crack tip velocity during propagation, leads to a general decrease in the work of separation required for crack propagation, and provides a reduction in the peak stress in the extracted traction–separation relationship. Furthermore the present framework offers a meaningful vehicle to pass atomistically derived interfacial behavior to higher length scale formulations for intergranular fracture.

  16. Quantify Water Extraction by TBP/Dodecane via Molecular Dynamics Simulations

    SciTech Connect (OSTI)

    Khomami, Bamin; Cui, Shengting; de Almeida, Valmor F.; Felker, Kevin

    2013-05-16

    The purpose of this project is to quantify the interfacial transport of water into the most prevalent nuclear reprocessing solvent extractant mixture, namely tri-butyl- phosphate (TBP) and dodecane, via massively parallel molecular dynamics simulations on the most powerful machines available for open research. Specifically, we will accomplish this objective by evolving the water/TBP/dodecane system up to 1 ms elapsed time, and validate the simulation results by direct comparison with experimentally measured water solubility in the organic phase. The significance of this effort is to demonstrate for the first time that the combination of emerging simulation tools and state-of-the-art supercomputers can provide quantitative information on par to experimental measurements for solvent extraction systems of relevance to the nuclear fuel cycle. Results: Initially, the isolated single component, and single phase systems were studied followed by the two-phase, multicomponent counterpart. Specifically, the systems we studied were: pure TBP; pure n-dodecane; TBP/n-dodecane mixture; and the complete extraction system: water-TBP/n-dodecane two phase system to gain deep insight into the water extraction process. We have completely achieved our goal of simulating the molecular extraction of water molecules into the TBP/n-dodecane mixture up to the saturation point, and obtained favorable comparison with experimental data. Many insights into fundamental molecular level processes and physics were obtained from the process. Most importantly, we found that the dipole moment of the extracting agent is crucially important in affecting the interface roughness and the extraction rate of water molecules into the organic phase. In addition, we have identified shortcomings in the existing OPLS-AA force field potential for long-chain alkanes. The significance of this force field is that it is supposed to be optimized for molecular liquid simulations. We found that it failed for dodecane and/or longer chains for this particular solvent extraction application. We have proposed a simple way to circumvent the artificial crystallization of the chains at ambient temperature.

  17. Development of EEM based silicon–water and silica–water wall potentials for non-reactive molecular dynamics simulations

    SciTech Connect (OSTI)

    Kim, Junghan; Iype, Eldhose; Frijns, Arjan J.H.; Nedea, Silvia V.; Steenhoven, Anton A. van

    2014-07-01

    Molecular dynamics simulations of heat transfer in gases are computationally expensive when the wall molecules are explicitly modeled. To save computational time, an implicit boundary function is often used. Steele's potential has been used in studies of fluid–solid interface for a long time. In this work, the conceptual idea of Steele's potential was extended in order to simulate water–silicon and water–silica interfaces. A new wall potential model is developed by using the electronegativity-equalization method (EEM), a ReaxFF empirical force field and a non-reactive molecular dynamics package PumMa. Contact angle simulations were performed in order to validate the wall potential model. Contact angle simulations with the resulting tabulated wall potentials gave a silicon–water contact angle of 129°, a quartz–water contact angle of 0°, and a cristobalite–water contact angle of 40°, which are in reasonable agreement with experimental values.

  18. A CFD-based wind solver for a fast response transport and dispersion model

    SciTech Connect (OSTI)

    Gowardhan, Akshay A; Brown, Michael J; Pardyjak, Eric R; Senocak, Inanc

    2010-01-01

    In many cities, ambient air quality is deteriorating leading to concerns about the health of city inhabitants. In urban areas with narrow streets surrounded by clusters of tall buildings, called street canyons, air pollution from traffic emissions and other sources is difficult to disperse and may accumulate resulting in high pollutant concentrations. For various situations, including the evacuation of populated areas in the event of an accidental or deliberate release of chemical, biological and radiological agents, it is important that models should be developed that produce urban flow fields quickly. For these reasons it has become important to predict the flow field in urban street canyons. Various computational techniques have been used to calculate these flow fields, but these techniques are often computationally intensive. Most fast response models currently in use are at a disadvantage in these cases as they are unable to correlate highly heterogeneous urban structures with the diagnostic parameterizations on which they are based. In this paper, a fast and reasonably accurate computational fluid dynamics (CFD) technique that solves the Navier-Stokes equations for complex urban areas has been developed called QUIC-CFD (Q-CFD). This technique represents an intermediate balance between fast (on the order of minutes for a several block problem) and reasonably accurate solutions. The paper details the solution procedure and validates this model for various simple and complex urban geometries.

  19. Three dimensional analysis of turbulent steam jets in enclosed structures : a CFD approach.

    SciTech Connect (OSTI)

    Ishii, M.; NguyenLe, Q.

    1999-04-20

    This paper compares the three-dimensional numerical simulation with the experimental data of a steam blowdown event in a light water reactor containment building. The temperature and pressure data of a steam blowdown event was measured at the Purdue University Multi-Dimensional Integrated Test Assembly (PUMA), a scaled model of the General Electric simplified Boiling Water Reactor. A three step approach was used to analyze the steam jet behavior. First, a 1-Dimensional, system level RELAP5/Mod3.2 model of the steam blowdown event was created and the results used to set the initial conditions for the PUMA blowdown experiments. Second, 2-Dimensional CFD models of the discharged steam jets were computed using PHOENICS, a commercially available CFD package. Finally, 3-Dimensional model of the PUMA drywell was created with the boundary conditions based on experimental measurements. The results of the 1-D and 2-D models were reported in the previous meeting. This paper discusses in detail the formulation and the results of the 3-Dimensional PHOENICS model of the PUMA drywell. It is found that the 3-D CFD solutions compared extremely well with the measured data.

  20. Carbon Capture Simulation Initiative: A Case Study in Multi-Scale Modeling and New Challenges

    SciTech Connect (OSTI)

    Miller, David C; Syamlal, Madhava; Zitney, Stephen E.

    2014-06-07

    Abstract: Advanced multi-scale modeling and simulation has the potential to dramatically reduce development time, resulting in considerable cost savings. The Carbon Capture Simulation Initiative is a partnership among national laboratories, industry and universities that is developing and deploying a suite of multi-scale modeling and simulation tools including basic data submodels, steady-state and dynamic process models, process optimization and uncertainty quantification tools, an advanced dynamic process control framework, high-resolution filtered computational-fluid-dynamic (CFD) submodels, validated high-fidelity device-scale CFD models with quantified uncertainty, and a risk analysis framework. These tools and models enable basic data submodels, including thermodynamics and kinetics, to be used within detailed process models to synthesize and optimize a process. The resulting process informs the development of process control systems and more detailed simulations of potential equipment to improve the design and reduce scale-up risk. Quantification and propagation of uncertainty across scales is an essential part of these tools and models.

  1. Carbon Capture Simulation Initiative: A Case Study in Multi-Scale Modeling and New Challenges

    SciTech Connect (OSTI)

    Miller, David; Syamlal, Madhava; Mebane, David; Storlie, Curtis; Bhattacharyya, Debangsu; Sahinidis, Nikolaos V.; Agarwal, Deborah A.; Tong, Charles; Zitney, Stephen E.; Sarkar, Avik; Sun, Xin; Sundaresan, Sankaran; Ryan, Emily M.; Engel, David W.; Dale, Crystal

    2014-04-01

    Advanced multi-scale modeling and simulation has the potential to dramatically reduce development time, resulting in considerable cost savings. The Carbon Capture Simulation Initiative is a partnership among national laboratories, industry and universities that is developing and deploying a suite of multi-scale modeling and simulation tools including basic data submodels, steady-state and dynamic process models, process optimization and uncertainty quantification tools, an advanced dynamic process control framework, high-resolution filtered computational-fluid-dynamic (CFD) submodels, validated high-fidelity device-scale CFD models with quantified uncertainty, and a risk analysis framework. These tools and models enable basic data submodels, including thermodynamics and kinetics, to be used within detailed process models to synthesize and optimize a process. The resulting process informs the development of process control systems and more detailed simulations of potential equipment to improve the design and reduce scale-up risk. Quantification and propagation of uncertainty across scales is an essential part of these tools and models.

  2. Consequences of Urban Stability Conditions for Computational Fluid Dynamics Simulations of Urban Dispersion

    SciTech Connect (OSTI)

    Lundquist, J K; Chan, S T

    2005-11-30

    The validity of omitting stability considerations when simulating transport and dispersion in the urban environment is explored using observations from the Joint URBAN 2003 field experiment and computational fluid dynamics simulations of that experiment. Four releases of sulfur hexafluoride, during two daytime and two nighttime intensive observing periods, are simulated using the building-resolving computational fluid dynamics model, FEM3MP to solve the Reynolds Averaged Navier-Stokes equations with two options of turbulence parameterizations. One option omits stability effects but has a superior turbulence parameterization using a non-linear eddy viscosity (NEV) approach, while the other considers buoyancy effects with a simple linear eddy viscosity (LEV) approach for turbulence parameterization. Model performance metrics are calculated by comparison with observed winds and tracer data in the downtown area, and with observed winds and turbulence kinetic energy (TKE) profiles at a location immediately downwind of the central business district (CBD) in the area we label as the urban shadow. Model predictions of winds, concentrations, profiles of wind speed, wind direction, and friction velocity are generally consistent with and compare reasonably well with the field observations. Simulations using the NEV turbulence parameterization generally exhibit better agreement with observations. To further explore this assumption of a neutrally-stable atmosphere within the urban area, TKE budget profiles slightly downwind of the urban wake region in the 'urban shadow' are examined. Dissipation and shear production are the largest terms which may be calculated directly. The advection of TKE is calculated as a residual; as would be expected downwind of an urban area, the advection of TKE produced within the urban area is a very large term. Buoyancy effects may be neglected in favor of advection, shear production, and dissipation. For three of the IOPs, buoyancy production may be neglected entirely, and for one IOP, buoyancy production contributes approximately 25% of the total TKE at this location. For both nighttime releases, the contribution of buoyancy to the total TKE budget is always negligible though positive. Results from the simulations provide estimates of the average TKE values in the upwind, downtown, downtown shadow, and urban wake zones of the computational domain. These values suggest that building-induced turbulence can cause the average turbulence intensity in the urban area to increase by as much as much as seven times average 'upwind' values, explaining the minimal role of buoyant forcing in the downtown region. The downtown shadow exhibits an exponential decay in average TKE, while the distant downwind wake region approaches the average upwind values. For long-duration releases in downtown and downtown shadow areas, the assumption of neutral stability is valid because building-induced turbulence dominates the budget. However, further downwind in the urban wake region, which we find to be approximately 1500 m beyond the perimeter of downtown Oklahoma City, the levels of building-induced turbulence greatly subside, and therefore the assumption of neutral stability is less valid.

  3. Wanapum Dam Advanced Hydro Turbine Upgrade Project: Part 2 - Evaluation of Fish Passage Test Results Using Computational Fluid Dynamics

    SciTech Connect (OSTI)

    Dresser, Thomas J.; Dotson, Curtis L.; Fisher, Richard K.; Graf, Michael J.; Richmond, Marshall C.; Rakowski, Cynthia L.; Carlson, Thomas J.; Mathur, Dilip; Heisey, Paul G.

    2007-10-10

    This paper, the second part of a 2 part paper, discusses the use of Computational Fluid Dynamics (CFD) to gain further insight into the results of fish release testing conducted to evaluate the modifications made to upgrade Unit 8 at Wanapum Dam. Part 1 discusses the testing procedures and fish passage survival. Grant PUD is working with Voith Siemens Hydro (VSH) and the Pacific Northwest National Laboratory (PNNL) of DOE and Normandeau Associates in this evaluation. VSH has prepared the geometry for the CFD analysis corresponding to the four operating conditions tested with Unit 9, and the 5 operating conditions tested with Unit 8. Both VSH and PNNL have conducting CFD simulations of the turbine intakes, stay vanes, wicket gates, turbine blades and draft tube of the units. Primary objectives of the analyses were: • determine estimates of where the inserted fish passed the turbine components • determine the characteristics of the flow field along the paths calculated for pressure, velocity gradients and acceleration associated with fish sized bodies • determine the velocity gradients at the structures where fish to structure interaction is predicted. • correlate the estimated fish location of passage with observed injuries • correlate the calculated pressure and acceleration with the information recorded with the sensor fish • utilize the results of the analysis to further interpret the results of the testing. This paper discusses the results of the CFD analyses made to assist the interpretation of the fish test results.

  4. computational-fluid-dynamics-student-thesis

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

    Fluid Dynamics Student Thesis Abstract DEVELOPMENT OF A THREE-DIMENSIONAL SCOURING METHODOLOGY AND ITS IMPLEMENTATION IN A COMMERCIAL CFD CODE FOR OPEN CHANNEL FLOW OVER A FLOODED BRIDGE DECK The Computational Fluid Dynamics staff at TRACC is supporting three students from Northern Illinois University who are working for a Masters degree. The CFD staff is directing the thesis research and working with them on three projects: (1) a three-dimensional scour computation methodology for pressure flow

  5. PArallel Reacting Multiphase FLOw Computational Fluid Dynamic Analysis

    Energy Science and Technology Software Center (OSTI)

    2002-06-01

    PARMFLO is a parallel multiphase reacting flow computational fluid dynamics (CFD) code. It can perform steady or unsteady simulations in three space dimensions. It is intended for use in engineering CFD analysis of industrial flow system components. Its parallel processing capabilities allow it to be applied to problems that use at least an order of magnitude more computational cells than the number that can be used on a typical single processor workstation (about 106 cellsmore » in parallel processing mode versus about io cells in serial processing mode). Alternately, by spreading the work of a CFD problem that could be run on a single workstation over a group of computers on a network, it can bring the runtime down by an order of magnitude or more (typically from many days to less than one day). The software was implemented using the industry standard Message-Passing Interface (MPI) and domain decomposition in one spatial direction. The phases of a flow problem may include an ideal gas mixture with an arbitrary number of chemical species, and dispersed droplet and particle phases. Regions of porous media may also be included within the domain. The porous media may be packed beds, foams, or monolith catalyst supports. With these features, the code is especially suited to analysis of mixing of reactants in the inlet chamber of catalytic reactors coupled to computation of product yields that result from the flow of the mixture through the catalyst coaled support structure.« less

  6. Sandia Energy - CFD-Populated Empirical Turbine Wake Model

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

    parameters that effect tidal turbine wakes, such as yaw angle to incident flow and vertical blockage ratio, may be incorporated as part of future revisions of the CFD populated...

  7. Package Equivalent Reactor Networks as Reduced Order Models for Use with CAPE-OPEN Compliant Simulation

    SciTech Connect (OSTI)

    Meeks, E.; Chou, C. -P.; Garratt, T.

    2013-03-31

    Engineering simulations of coal gasifiers are typically performed using computational fluid dynamics (CFD) software, where a 3-D representation of the gasifier equipment is used to model the fluid flow in the gasifier and source terms from the coal gasification process are captured using discrete-phase model source terms. Simulations using this approach can be very time consuming, making it difficult to imbed such models into overall system simulations for plant design and optimization. For such system-level designs, process flowsheet software is typically used, such as Aspen Plus® [1], where each component where each component is modeled using a reduced-order model. For advanced power-generation systems, such as integrated gasifier/gas-turbine combined-cycle systems (IGCC), the critical components determining overall process efficiency and emissions are usually the gasifier and combustor. Providing more accurate and more computationally efficient reduced-order models for these components, then, enables much more effective plant-level design optimization and design for control. Based on the CHEMKIN-PRO and ENERGICO software, we have developed an automated methodology for generating an advanced form of reduced-order model for gasifiers and combustors. The reducedorder model offers representation of key unit operations in flowsheet simulations, while allowing simulation that is fast enough to be used in iterative flowsheet calculations. Using high-fidelity fluiddynamics models as input, Reaction Design’s ENERGICO® [2] software can automatically extract equivalent reactor networks (ERNs) from a CFD solution. For the advanced reduced-order concept, we introduce into the ERN a much more detailed kinetics model than can be included practically in the CFD simulation. The state-of-the-art chemistry solver technology within CHEMKIN-PRO allows that to be accomplished while still maintaining a very fast model turn-around time. In this way, the ERN becomes the basis for high-fidelity kinetics simulation, while maintaining the spatial information derived from the geometrically faithful CFD model. The reduced-order models are generated in such a way that they can be easily imported into a process flowsheet simulator, using the CAPE-OPEN architecture for unit operations. The ENERGICO/CHEMKIN-PRO software produces an ERN-definition file that is read by a dynamically linked library (DLL) that can be easily linked to any CAPE-OPEN compliant software. The plug-in unitoperation module has been successfully demonstrated for complex ERNs of coal gasifiers, using both Aspen Plus and COFE process flowsheet simulators through this published CAPE-OPEN interface.

  8. Final technical report [ACCELERATED MOLECULAR DYNAMICS SIMULATIONS OF REACTIVE HYDROCARBON SYSTEMS

    SciTech Connect (OSTI)

    Stuart, Steven J.

    2014-02-25

    The research activities in this project consisted of four different sub-projects. Three different accelerated dynamics techniques (parallel replica dynamics, hyperdynamics, and temperature-accelerated dynamics) were applied to the modeling of pyrolysis of hydrocarbons. In addition, parallel replica dynamics was applied to modeling of polymerization.

  9. Eulerian CFD Models to Predict Thermophoretic Deposition of Soot Particles

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

    in EGR Coolers | Department of Energy Eulerian CFD Models to Predict Thermophoretic Deposition of Soot Particles in EGR Coolers Eulerian CFD Models to Predict Thermophoretic Deposition of Soot Particles in EGR Coolers This paper describes an Eulerian axisymmetric method in Fluent(R) to predict the overall heat transfer reduction of a surrogate tube due to thermophoretic deposition of submicron particles. PDF icon deer11_abarham.pdf More Documents & Publications Vehicle Technologies

  10. CFD Modeling for Lost Foam White Side | Department of Energy

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

    CFD Modeling for Lost Foam White Side CFD Modeling for Lost Foam White Side New Modeling Program Provides Higher Quality Lost Foam Molds The lost foam casting process produces clean, high-quality castings with close tolerances. The most important advantage is that no cores (with binders) are required. One challenge in lost foam casting is maintaining the uniformity and quality of the expandable polystyrene (EPS) pattern. This has often been the cause of defects in casting. An estimated 80% or

  11. Effect of point defects on the thermal conductivity of UO2: molecular dynamics simulations

    SciTech Connect (OSTI)

    Liu, Xiang-Yang; Stanek, Christopher Richard; Andersson, Anders David Ragnar

    2015-07-21

    The thermal conductivity of uranium dioxide (UO2) fuel is an important materials property that affects fuel performance since it is a key parameter determining the temperature distribution in the fuel, thus governing, e.g., dimensional changes due to thermal expansion, fission gas release rates, etc. [1] The thermal conductivity of UO2 nuclear fuel is also affected by fission gas, fission products, defects, and microstructural features such as grain boundaries. Here, molecular dynamics (MD) simulations are carried out to determine quantitatively, the effect of irradiation induced point defects on the thermal conductivity of UO2, as a function of defect concentrations, for a range of temperatures, 300 – 1500 K. The results will be used to develop enhanced continuum thermal conductivity models for MARMOT and BISON by INL. These models express the thermal conductivity as a function of microstructure state-variables, thus enabling thermal conductivity models with closer connection to the physical state of the fuel [2].

  12. Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight

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

    Maskey, Sabina; Lane, J. Matthew D.; Perahia, Dvora; Grest, Gary S.

    2016-02-04

    Nanoparticles (NPs) grafted with organic layers form hybrids able to retain their unique properties through integration into the mesoscopic scale. The organic layer structure and response often determine the functionality of the hybrids on the mesoscopic length scale. Using molecular dynamics (MD) simulations, we probe the conformation of luminescent rigid polymers, dialkyl poly(p-phenylene ethynylene)s (PPE), end-grafted onto a silica nanoparticle in different solvents as the molecular weights and polymer coverages are varied. We find that, in contrast to NP-grafted flexible polymers, the chains are fully extended independent of the solvent. In toluene and decane, which are good solvents, the graftedmore » PPEs chains assume a similar conformation to that observed in dilute solutions. In water, which is a poor solvent for the PPEs, the polymer chains form one large cluster but remain extended. The radial distribution of the chains around the core of the nanoparticle is homogeneous in good solvents, whereas in poor solvents clusters are formed independent of molecular weights and coverages. As a result, the clustering is distinctively different from the response of grafted flexible and semiflexible polymers.« less

  13. Insight into the molecular switch mechanism of human Rab5a from molecular dynamics simulations

    SciTech Connect (OSTI)

    Wang, Jing-Fang; Shanghai Center for Bioinformation Technology, 100 Qinzhou Road, Shanghai 200235; Gordon Life Science Institute, 13784 Torrey Del Mar Drive, San Diego, CA 92130 ; Chou, Kuo-Chen

    2009-12-18

    Rab5a is currently a most interesting target because it is responsible for regulating the early endosome fusion in endocytosis and possibly the budding process. We utilized longtime-scale molecular dynamics simulations to investigate the internal motion of the wild-type Rab5a and its A30P mutant. It was observed that, after binding with GTP, the global flexibility of the two proteins is increasing, while the local flexibility in their sensitive sites (P-loop, switch I and II regions) is decreasing. Also, the mutation of Ala30 to Pro30 can cause notable flexibility variations in the sensitive sites. However, this kind of variations is dramatically reduced after binding with GTP. Such a remarkable feature is mainly caused by the water network rearrangements in the sensitive sites. These findings might be of use for revealing the profound mechanism of the displacements of Rab5a switch regions, as well as the mechanism of the GDP dissociation and GTP association.

  14. Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes

    SciTech Connect (OSTI)

    Bai, Liu Zhenyu, Zhao; Lirui, Liu

    2014-08-28

    Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries, and so on. Atomic arrangement of the metals has an important role in the function of the composites. The tips of CNTs were opened, and then nickel was filled by means of hydrothermal oxidation/ultrasonic vibration method. The tests of TEM, HREM, and EDX (energy-dispersive X-ray spectroscopy) analysis showed that Ni was filled in CNTs successfully. The atomic arrangement of nickel filled into single wall carbon nanotubes was investigated by molecular dynamics simulation. The radial distribution function and bond orientation order were established to analyze the atomic arrangement of nickel filled in carbon nanotubes during the cooling process. The results show that nickel atoms became in order gradually and preferably crystallized on the inner wall of carbon nanotubes when the temperature decreased from 1600?K. After it cooled to 100?K, the arrangement of nickel atoms in outermost circle was regular and dense, but there were many defects far from the wall of CNTs. According to the calculation of bond orientation order parameters Q{sub 6} and its visualization, the structure of nickel is Face-centered cube (f.c.c). (1,1,1){sub Ni} was close on the inner surface of carbon nanotubes. Radial direction of CNTs was [1,1,1] crystal orientation. Axial direction of CNTs, namely, filling direction, was [1{sup ¯}, 1{sup ¯},2] crystal orientation.

  15. Molecular dynamics simulations of the melting curve of NiAl alloy under pressure

    SciTech Connect (OSTI)

    Zhang, Wenjin; Peng, Yufeng; Liu, Zhongli

    2014-05-15

    The melting curve of B2-NiAl alloy under pressure has been investigated using molecular dynamics technique and the embedded atom method (EAM) potential. The melting temperatures were determined with two approaches, the one-phase and the two-phase methods. The first one simulates a homogeneous melting, while the second one involves a heterogeneous melting of materials. Both approaches reduce the superheating effectively and their results are close to each other at the applied pressures. By fitting the well-known Simon equation to our melting data, we yielded the melting curves for NiAl: 1783(1 + P/9.801){sup 0.298} (one-phase approach), 1850(1 + P/12.806){sup 0.357} (two-phase approach). The good agreement of the resulting equation of states and the zero-pressure melting point (calc., 1850 ± 25 K, exp., 1911 K) with experiment proved the correctness of these results. These melting data complemented the absence of experimental high-pressure melting of NiAl. To check the transferability of this EAM potential, we have also predicted the melting curves of pure nickel and pure aluminum. Results show the calculated melting point of Nickel agrees well with experiment at zero pressure, while the melting point of aluminum is slightly higher than experiment.

  16. Communication: Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach

    SciTech Connect (OSTI)

    Hyeon-Deuk, Kim; Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 ; Ando, Koji

    2014-05-07

    Liquid para-hydrogen (p-H{sub 2}) is a typical quantum liquid which exhibits strong nuclear quantum effects (NQEs) and thus anomalous static and dynamic properties. We propose a real-time simulation method of wave packet (WP) molecular dynamics (MD) based on non-empirical intra- and inter-molecular interactions of non-spherical hydrogen molecules, and apply it to condensed-phase p-H{sub 2}. The NQEs, such as WP delocalization and zero-point energy, are taken into account without perturbative expansion of prepared model potential functions but with explicit interactions between nuclear and electron WPs. The developed MD simulation for 100 ps with 1200 hydrogen molecules is realized at feasible computational cost, by which basic experimental properties of p-H{sub 2} liquid such as radial distribution functions, self-diffusion coefficients, and shear viscosities are all well reproduced.

  17. A coke/soot formation model for multiphase reacting flow simulation

    SciTech Connect (OSTI)

    Chang, S.L.; Lottes, S.A.; Petrick, M.; Zhou, C.Q. |

    1997-03-01

    Coke is a by-product in petroleum fluid catalytic cracking (FCC) processes. The concentration of coke in an FCC riser reactor is a critical parameter used to evaluate the riser performance. A coke formation and transport model was developed. It was incorporated into a computational fluid dynamic (CFD) computer code, ICRKFLO, to simulate the coke formation processes in an FCC riser reactor. Based on a similar process, a soot formation model can be derived from the coke formation model and used for diesel combustion processes, where soot is emitted as one of the primary pollutants.

  18. COMPARISON OF EXPERIMENTS TO CFD MODELS FOR MIXING USING DUAL OPPOSING JETS IN TANKS WITH AND WITHOUT INTERNAL OBSTRUCTIONS

    SciTech Connect (OSTI)

    Leishear, R.; Poirier, M.; Lee, S.; Fowley, M.

    2012-06-26

    This paper documents testing methods, statistical data analysis, and a comparison of experimental results to CFD models for blending of fluids, which were blended using a single pump designed with dual opposing nozzles in an eight foot diameter tank. Overall, this research presents new findings in the field of mixing research. Specifically, blending processes were clearly shown to have random, chaotic effects, where possible causal factors such as turbulence, pump fluctuations, and eddies required future evaluation. CFD models were shown to provide reasonable estimates for the average blending times, but large variations -- or scatter -- occurred for blending times during similar tests. Using this experimental blending time data, the chaotic nature of blending was demonstrated and the variability of blending times with respect to average blending times were shown to increase with system complexity. Prior to this research, the variation in blending times caused discrepancies between CFD models and experiments. This research addressed this discrepancy, and determined statistical correction factors that can be applied to CFD models, and thereby quantified techniques to permit the application of CFD models to complex systems, such as blending. These blending time correction factors for CFD models are comparable to safety factors used in structural design, and compensate variability that cannot be theoretically calculated. To determine these correction factors, research was performed to investigate blending, using a pump with dual opposing jets which re-circulate fluids in the tank to promote blending when fluids are added to the tank. In all, eighty-five tests were performed both in a tank without internal obstructions and a tank with vertical obstructions similar to a tube bank in a heat exchanger. These obstructions provided scale models of vertical cooling coils below the liquid surface for a full scale, liquid radioactive waste storage tank. Also, different jet diameters and different horizontal orientations of the jets were investigated with respect to blending. Two types of blending tests were performed. The first set of eighty-one tests blended small quantities of tracer fluids into solution. Data from these tests were statistically evaluated to determine blending times for the addition of tracer solution to tanks, and blending times were successfully compared to Computational Fluid Dynamics (CFD) models. The second set of four tests blended bulk quantities of solutions of different density and viscosity. For example, in one test a quarter tank of water was added to a three quarters of a tank of a more viscous salt solution. In this case, the blending process was noted to significantly change due to stratification of fluids, and blending times increased substantially. However, CFD models for stratification and the variability of blending times for different density fluids was not pursued, and further research is recommended in the area of blending bulk quantities of fluids. All in all, testing showed that CFD models can be effectively applied if statistically validated through experimental testing, but in the absence of experimental validation CFD model scan be extremely misleading as a basis for design and operation decisions.

  19. User Guide for PV Dynamic Model Simulation Written on PSCAD Platform

    SciTech Connect (OSTI)

    Muljadi, E.; Singh, M.; Gevorgian, V.

    2014-11-01

    This document describes the dynamic photovoltaic model developed by the National Renewable Energy Laboratory and is intended as a guide for users of these models.

  20. Calibration and Validation of a Spar-Type Floating Offshore Wind Turbine Model using the FAST Dynamic Simulation Tool: Preprint

    SciTech Connect (OSTI)

    Browning, J. R.; Jonkman, J.; Robertson, A.; Goupee, A. J.

    2012-11-01

    In 2007, the FAST wind turbine simulation tool, developed and maintained by the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL), was expanded to include capabilities that are suitable for modeling floating offshore wind turbines. In an effort to validate FAST and other offshore wind energy modeling tools, DOE funded the DeepCwind project that tested three prototype floating wind turbines at 1/50th scale in a wave basin, including a semisubmersible, a tension-leg platform, and a spar buoy. This paper describes the use of the results of the spar wave basin tests to calibrate and validate the FAST offshore floating simulation tool, and presents some initial results of simulated dynamic responses of the spar to several combinations of wind and sea states.

  1. Molecular dynamics simulation of Coulomb explosion, melting and shock wave creation in silicon after an ionization pulse

    SciTech Connect (OSTI)

    Li, Zhongyu; Shao, Lin; Chen, Di; Wang, Jing

    2014-04-14

    Strong electronic stopping power of swift ions in a semiconducting or insulating substrate can lead to localized electron stripping. The subsequent repulsive interactions among charged target atoms can cause Coulomb explosion. Using molecular dynamics simulation, we simulate Coulomb explosion in silicon by introducing an ionization pulse lasting for different periods, and at different substrate temperatures. We find that the longer the pulse period, the larger the melting radius. The observation can be explained by a critical energy density model assuming that melting required thermal energy density is a constant value and the total thermal energy gained from Coulomb explosion is linearly proportional to the ionization period. Our studies also show that melting radius is larger at higher substrate temperatures. The temperature effect is explained due to a longer structural relaxation above the melting temperature at original ionization boundary due to lower heat dissipation rates. Furthermore, simulations show the formation of shock waves, created due to the compression from the melting core.

  2. Molecular dynamics simulations of D{sub 2}O ice photodesorption

    SciTech Connect (OSTI)

    Arasa, C.; Andersson, S.; Cuppen, H. M.; Dishoeck, E. F. van; Kroes, G. J.

    2011-04-28

    Molecular dynamics (MD) calculations have been performed to study the ultraviolet (UV) photodissociation of D{sub 2}O in an amorphous D{sub 2}O ice surface at 10, 20, 60, and 90 K, in order to investigate the influence of isotope effects on the photodesorption processes. As for H{sub 2}O, the main processes after UV photodissociation are trapping and desorption of either fragments or D{sub 2}O molecules. Trapping mainly takes place in the deeper monolayers of the ice, whereas desorption occurs in the uppermost layers. There are three desorption processes: D atom, OD radical, and D{sub 2}O molecule photodesorption. D{sub 2}O desorption takes places either by direct desorption of a recombined D{sub 2}O molecule, or when an energetic D atom produced by photodissociation kicks a surrounding D{sub 2}O molecule out of the surface by transferring part of its momentum. Desorption probabilities are calculated for photoexcitation of D{sub 2}O in the top four monolayers and are compared quantitatively with those for H{sub 2}O obtained from previous MD simulations of UV photodissociation of amorphous water ice at different ice temperatures [Arasa et al., J. Chem. Phys. 132, 184510 (2010)]. The main conclusions are the same, but the average D atom photodesorption probability is smaller than that of the H atom (by about a factor of 0.9) because D has lower kinetic energy than H, whereas the average OD radical photodesorption probability is larger than that of OH (by about a factor of 2.5-2.9 depending on ice temperature) because OD has higher translational energy than OH for every ice temperature studied. The average D{sub 2}O photodesorption probability is larger than that of H{sub 2}O (by about a factor of 1.4-2.3 depending on ice temperature), and this is entirely due to a larger contribution of the D{sub 2}O kick-out mechanism. This is an isotope effect: the kick-out mechanism is more efficient for D{sub 2}O ice, because the D atom formed after D{sub 2}O photodissociation has a larger momentum than photogenerated H atoms from H{sub 2}O, and D transfers momentum more easily to D{sub 2}O than H to H{sub 2}O. The total (OD + D{sub 2}O) yield has been compared with experiments and the total (OH + H{sub 2}O) yield from previous simulations. We find better agreement when we compare experimental yields with calculated yields for D{sub 2}O ice than when we compare with calculated yields for H{sub 2}O ice.

  3. Anharmonic lattice dynamics of Ag2O studied by inelastic neutron scattering and first-principles molecular dynamics simulations

    SciTech Connect (OSTI)

    Lan, Tian [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Li, Chen [ORNL] [ORNL; Niedziela, Jennifer L [ORNL] [ORNL; Smith, Hillary [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Abernathy, Douglas L [ORNL] [ORNL; Rossman, George [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena; Fultz, B. [California Institute of Technology, Pasadena] [California Institute of Technology, Pasadena

    2014-01-01

    Inelastic neutron scattering measurements on silver oxide (Ag2O) with the cuprite structure were performed at temperatures from 40 to 400 K, and Fourier transform far-infrared spectra were measured from 100 to 300 K. The measured phonon densities of states and the infrared spectra showed unusually large energy shifts with temperature, and large linewidth broadenings. First principles molecular dynamics (MD) calculations were performed at various temperatures, successfully accounting for the negative thermal expansion (NTE) and local dynamics. Using the Fourier-transformed velocity autocorrelation method, the MD calculations reproduced the large anharmonic effects of Ag2O, and were in excellent agreement with the neutron scattering data. The quasiharmonic approximation (QHA) was less successful in accounting for much of the phonon behavior. The QHA could account for some of the NTE below 250 K, although not at higher temperatures. Strong anharmonic effects were found for both phonons and for the NTE. The lifetime broadenings of Ag2O were explained by anharmonic perturbation theory, which showed rich interactions between the Ag-dominated modes and the O-dominated modes in both up- and down-conversion processes.

  4. An Eulerian CFD model and X-ray radiography for coupled nozzle...

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

    An Eulerian CFD model and X-ray radiography for coupled nozzle flow and spray in internal combustion engines Title An Eulerian CFD model and X-ray radiography for coupled nozzle...

  5. L3: THM.CFD.P9.06 Enhanced Turbulence

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

    THM.CFD.P9.06 Enhanced Turbulence Model Capabilities in Hydra-TH Thomas Smith and Mark ... (L3 Milestone THM.CFD.P9.06) Thomas M. Smith Multiphysics Applications Sandia National ...

  6. COMPARISON OF EXPERIMENTAL RESULTS TO CFD MODELS FOR BLENDING IN A TANK USING DUAL OPPOSING JETS

    SciTech Connect (OSTI)

    Leishear, R.

    2011-08-07

    Research has been completed in a pilot scale, eight foot diameter tank to investigate blending, using a pump with dual opposing jets. The jets re-circulate fluids in the tank to promote blending when fluids are added to the tank. Different jet diameters and different horizontal and vertical orientations of the jets were investigated. In all, eighty five tests were performed both in a tank without internal obstructions and a tank with vertical obstructions similar to a tube bank in a heat exchanger. These obstructions provided scale models of several miles of two inch diameter, serpentine, vertical cooling coils below the liquid surface for a full scale, 1.3 million gallon, liquid radioactive waste storage tank. Two types of tests were performed. One type of test used a tracer fluid, which was homogeneously blended into solution. Data were statistically evaluated to determine blending times for solutions of different density and viscosity, and the blending times were successfully compared to computational fluid dynamics (CFD) models. The other type of test blended solutions of different viscosity. For example, in one test a half tank of water was added to a half tank of a more viscous, concentrated salt solution. In this case, the fluid mechanics of the blending process was noted to significantly change due to stratification of fluids. CFD models for stratification were not investigated. This paper is the fourth in a series of papers resulting from this research (Leishear, et.al. [1- 4]), and this paper documents final test results, statistical analysis of the data, a comparison of experimental results to CFD models, and scale-up of the results to a full scale tank.

  7. PIV Uncertainty Methodologies for CFD Code Validation at the MIR Facility

    SciTech Connect (OSTI)

    Piyush Sabharwall; Richard Skifton; Carl Stoots; Eung Soo Kim; Thomas Conder

    2013-12-01

    Currently, computational fluid dynamics (CFD) is widely used in the nuclear thermal hydraulics field for design and safety analyses. To validate CFD codes, high quality multi dimensional flow field data are essential. The Matched Index of Refraction (MIR) Flow Facility at Idaho National Laboratory has a unique capability to contribute to the development of validated CFD codes through the use of Particle Image Velocimetry (PIV). The significance of the MIR facility is that it permits non intrusive velocity measurement techniques, such as PIV, through complex models without requiring probes and other instrumentation that disturb the flow. At the heart of any PIV calculation is the cross-correlation, which is used to estimate the displacement of particles in some small part of the image over the time span between two images. This image displacement is indicated by the location of the largest peak. In the MIR facility, uncertainty quantification is a challenging task due to the use of optical measurement techniques. Currently, this study is developing a reliable method to analyze uncertainty and sensitivity of the measured data and develop a computer code to automatically analyze the uncertainty/sensitivity of the measured data. The main objective of this study is to develop a well established uncertainty quantification method for the MIR Flow Facility, which consists of many complicated uncertainty factors. In this study, the uncertainty sources are resolved in depth by categorizing them into uncertainties from the MIR flow loop and PIV system (including particle motion, image distortion, and data processing). Then, each uncertainty source is mathematically modeled or adequately defined. Finally, this study will provide a method and procedure to quantify the experimental uncertainty in the MIR Flow Facility with sample test results.

  8. Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations

    SciTech Connect (OSTI)

    Lee, Mal Soon; McGrail, B. Peter; Rousseau, Roger J.; Glezakou, Vassiliki Alexandra

    2015-10-12

    The interface between a solid and a complex multi-component liquid forms a unique reaction environment whose structure and composition can significantly deviate from either bulk or liquid phase and is poorly understood due the innate difficulty to obtain molecular level information. Feldspar minerals, as typified by the Ca-end member Anorthite, serve as prototypical model systems to assess the reactivity and ion mobility at solid/water-bearing supercritical fluid (WBSF) interfaces due to recent X-ray based measurements that provide information on water-film formation, and cation vacancies at these surfaces. Using density functional theory based molecular dynamics, which allows the evaluation of reactivity and condensed phase dynamics on equal footing, we report on the structure and dynamics of water nucleation and surface aggregation, carbonation and Ca mobilization under geologic carbon sequestration scenarios (T=323 K and P=90 bar). We find that water has a strong enthalpic preference for aggregation on a Ca-rich, O-terminated anorthite (001) surface, but entropy strongly hinders the film formation at very low water concentrations. Carbonation reactions readily occur at electron-rich terminal Oxygen sites adjacent to cation vacancies, when in contact with supercritical CO2. Cation vacancies of this type can form readily in the presence of a water layer that allows for facile and enthalpicly favorable Ca2+ extraction and solvation. Apart from providing unprecedented molecular level detail of a complex three component (mineral, water and scCO2) system), this work highlights the ability of modern capabilities of AIMD methods to begin to qualitatively and quantitatively address structure and reactivity at solid-liquid interfaces of high chemical complexity. This work was supported by the US Department of Energy, Office of Fossil Energy (M.-S. L., B. P. M. and V.-A. G.) and the Office of Basic Energy Science, Division of Chemical Sciences, Geosciences and Biosciences (R.R.), and performed at the Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated for DOE by Battelle. Computational resources were provided by PNNL’s Platform for Institutional Computing (PIC), the W. R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy’s Office of Biological and Environmental Research located at PNNL and the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory.

  9. Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

    SciTech Connect (OSTI)

    Jakobtorweihen, S. Ingram, T.; Gerlach, T.; Smirnova, I.; Zuniga, A. Chaides; Keil, F. J.

    2014-07-28

    Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realistic solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations.

  10. Direct comparisons of X-ray scattering and atomistic molecular dynamics simulations for precise acid copolymers and ionomers

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

    Buitrago, C. Francisco; Bolintineanu, Dan; Seitz, Michelle E.; Opper, Kathleen L.; Wagener, Kenneth B.; Stevens, Mark J.; Frischknecht, Amalie Lucile; Winey, Karen I.

    2015-02-09

    Designing acid- and ion-containing polymers for optimal proton, ion, or water transport would benefit profoundly from predictive models or theories that relate polymer structures with ionomer morphologies. Recently, atomistic molecular dynamics (MD) simulations were performed to study the morphologies of precise poly(ethylene-co-acrylic acid) copolymer and ionomer melts. Here, we present the first direct comparisons between scattering profiles, I(q), calculated from these atomistic MD simulations and experimental X-ray data for 11 materials. This set of precise polymers has spacers of exactly 9, 15, or 21 carbons between acid groups and has been partially neutralized with Li, Na, Cs, or Zn. Inmore » these polymers, the simulations at 120 °C reveal ionic aggregates with a range of morphologies, from compact, isolated aggregates (type 1) to branched, stringy aggregates (type 2) to branched, stringy aggregates that percolate through the simulation box (type 3). Excellent agreement is found between the simulated and experimental scattering peak positions across all polymer types and aggregate morphologies. The shape of the amorphous halo in the simulated I(q) profile is in excellent agreement with experimental I(q). We found that the modified hard-sphere scattering model fits both the simulation and experimental I(q) data for type 1 aggregate morphologies, and the aggregate sizes and separations are in agreement. Given the stringy structure in types 2 and 3, we develop a scattering model based on cylindrical aggregates. Both the spherical and cylindrical scattering models fit I(q) data from the polymers with type 2 and 3 aggregates equally well, and the extracted aggregate radii and inter- and intra-aggregate spacings are in agreement between simulation and experiment. Furthermore, these dimensions are consistent with real-space analyses of the atomistic MD simulations. By combining simulations and experiments, the ionomer scattering peak can be associated with the average distance between branches of type 2 or 3 aggregates. Furthermore, this direct comparison of X-ray scattering data to the atomistic MD simulations is a substantive step toward providing a comprehensive, predictive model for ionomer morphology, gives substantial support for this atomistic MD model, and provides new credibility to the presence of stringy, branched, and percolated ionic aggregates in precise ionomer melts.« less

  11. A new shared-memory programming paradigm for molecular dynamics simulations on the Intel Paragon

    SciTech Connect (OSTI)

    D`Azevedo, E.F.; Romine, C.H.

    1994-12-01

    This report describes the use of shared memory emulation with DOLIB (Distributed Object Library) to simplify parallel programming on the Intel Paragon. A molecular dynamics application is used as an example to illustrate the use of the DOLIB shared memory library. SOTON-PAR, a parallel molecular dynamics code with explicit message-passing using a Lennard-Jones 6-12 potential, is rewritten using DOLIB primitives. The resulting code has no explicit message primitives and resembles a serial code. The new code can perform dynamic load balancing and achieves better performance than the original parallel code with explicit message-passing.

  12. Calibration and validation of a spar-type floating offshore wind turbine model using the FAST dynamic simulation tool

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

    Browning, J. R.; Jonkman, J.; Robertson, A.; Goupee, A. J.

    2014-01-01

    In this study, high-quality computer simulations are required when designing floating wind turbines because of the complex dynamic responses that are inherent with a high number of degrees of freedom and variable metocean conditions. In 2007, the FAST wind turbine simulation tool, developed and maintained by the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL), was expanded to include capabilities that are suitable for modeling floating offshore wind turbines. In an effort to validate FAST and other offshore wind energy modeling tools, DOE funded the DeepCwind project that tested three prototype floating wind turbines at 1/50th scale inmore » a wave basin, including a semisubmersible, a tension-leg platform, and a spar buoy. This paper describes the use of the results of the spar wave basin tests to calibrate and validate the FAST offshore floating simulation tool, and presents some initial results of simulated dynamic responses of the spar to several combinations of wind and sea states. Wave basin tests with the spar attached to a scale model of the NREL 5-megawatt reference wind turbine were performed at the Maritime Research Institute Netherlands under the DeepCwind project. This project included free-decay tests, tests with steady or turbulent wind and still water (both periodic and irregular waves with no wind), and combined wind/wave tests. The resulting data from the 1/50th model was scaled using Froude scaling to full size and used to calibrate and validate a full-size simulated model in FAST. Results of the model calibration and validation include successes, subtleties, and limitations of both wave basin testing and FAST modeling capabilities.« less

  13. Dynamic simulation of a solar-driven carbon dioxide transcritical power system for small scale combined heat and power production

    SciTech Connect (OSTI)

    Chen, Y.; Lundqvist, Per; Pridasawas, Wimolsiri

    2010-07-15

    Carbon dioxide is an environmental benign natural working fluid and has been proposed as a working media for a solar-driven power system. In the current work, the dynamic performance of a small scale solar-driven carbon dioxide power system is analyzed by dynamic simulation tool TRNSYS 16 and Engineering Equation Solver (EES) using co-solving technique. Both daily performance and yearly performance of the proposed system have been simulated. Different system operating parameters, which will influence the system performance, have been discussed. Under the Swedish climatic condition, the maximum daily power production is about 12 kW h and the maximum monthly power production is about 215 kW h with the proposed system working conditions. Besides the power being produced, the system can also produce about 10 times much thermal energy, which can be used for space heating, domestic hot water supply or driving absorption chillers. The simulation results show that the proposed system is a promising and environmental benign alternative for conventional low-grade heat source utilization system. (author)

  14. Experimental investigation and CFD analysis on cross flow in the core of PMR200

    SciTech Connect (OSTI)

    Lee, Jeong -Hun; Yoon, Su -Jong; Cho, Hyoung -Kyu; Jae, Moosung; Park, Goon -Cherl

    2015-04-16

    The Prismatic Modular Reactor (PMR) is one of the major Very High Temperature Reactor (VHTR) concepts, which consists of hexagonal prismatic fuel blocks and reflector blocks made of nuclear gradegraphite. However, the shape of the graphite blocks could be easily changed by neutron damage duringthe reactor operation and the shape change can create gaps between the blocks inducing the bypass flow.In the VHTR core, two types of gaps, a vertical gap and a horizontal gap which are called bypass gap and cross gap, respectively, can be formed. The cross gap complicates the flow field in the reactor core by connecting the coolant channel to the bypass gap and it could lead to a loss of effective coolant flow in the fuel blocks. Thus, a cross flow experimental facility was constructed to investigate the cross flow phenomena in the core of the VHTR and a series of experiments were carried out under varying flow rates and gap sizes. The results of the experiments were compared with CFD (Computational Fluid Dynamics) analysis results in order to verify its prediction capability for the cross flow phenomena. Fairly good agreement was seen between experimental results and CFD predictions and the local characteristics of the cross flow was discussed in detail. Based on the calculation results, pressure loss coefficient across the cross gap was evaluated, which is necessary for the thermo-fluid analysis of the VHTR core using a lumped parameter code.

  15. Compilation of CFD Models of Various Solid Oxide Electrolyzers Analyzed at the Idaho National Laboratory

    SciTech Connect (OSTI)

    Grant Hawkes; James O'Brien

    2012-06-01

    Various three dimensional computational fluid dynamics (CFD) models of solid oxide electrolyzers have been created and analyzed at the Idaho National Laboratory since the inception of the Nuclear Hydrogen Initiative in 2004. Three models presented herein include: a 60 cell planar cross flow with inlet and outlet plenums, 10 cell integrated planar cross flow, and internally manifolded five cell planar cross flow. Mass, momentum, energy, and species conservation and transport are provided via the core features of the commercial CFD code FLUENT. A solid-oxide fuel cell (SOFC) module adds the electrochemical reactions and loss mechanisms and computation of the electric field throughout the cell. The FLUENT SOFC user-defined subroutine was modified for this work to allow for operation in the SOEC mode. Model results provide detailed profiles of temperature, Nernst potential, operating potential, activation over-potential, anode-side gas composition, cathode-side gas composition, current density and hydrogen production over a range of stack operating conditions. Predicted mean outlet hydrogen and steam concentrations vary linearly with current density, as expected. Contour plots of local electrolyte temperature, current density, and Nernst potential indicated the effects of heat transfer, endothermic reaction, Ohmic heating, and change in local gas composition. Results are discussed for using these models in the electrolysis mode. Discussion of thermal neutral voltage, enthalpy of reaction, hydrogen production is reported herein. Contour plots and discussion show areas of likely cell degradation, flow distribution in inlet plenum, and flow distribution across and along the flow channels of the current collectors

  16. Experimental investigation and CFD analysis on cross flow in the core of PMR200

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

    Lee, Jeong -Hun; Yoon, Su -Jong; Cho, Hyoung -Kyu; Jae, Moosung; Park, Goon -Cherl

    2015-04-16

    The Prismatic Modular Reactor (PMR) is one of the major Very High Temperature Reactor (VHTR) concepts, which consists of hexagonal prismatic fuel blocks and reflector blocks made of nuclear gradegraphite. However, the shape of the graphite blocks could be easily changed by neutron damage duringthe reactor operation and the shape change can create gaps between the blocks inducing the bypass flow.In the VHTR core, two types of gaps, a vertical gap and a horizontal gap which are called bypass gap and cross gap, respectively, can be formed. The cross gap complicates the flow field in the reactor core by connectingmore » the coolant channel to the bypass gap and it could lead to a loss of effective coolant flow in the fuel blocks. Thus, a cross flow experimental facility was constructed to investigate the cross flow phenomena in the core of the VHTR and a series of experiments were carried out under varying flow rates and gap sizes. The results of the experiments were compared with CFD (Computational Fluid Dynamics) analysis results in order to verify its prediction capability for the cross flow phenomena. Fairly good agreement was seen between experimental results and CFD predictions and the local characteristics of the cross flow was discussed in detail. Based on the calculation results, pressure loss coefficient across the cross gap was evaluated, which is necessary for the thermo-fluid analysis of the VHTR core using a lumped parameter code.« less

  17. Radiation damage in cubic-ZrO2 and yttria-stabilized zirconia from molecular dynamics simulations

    SciTech Connect (OSTI)

    Aidhy, Dilpuneet S; Zhang, Yanwen; Weber, William J

    2015-01-01

    We perform molecular dynamics simulation on cubic ZrO2 and yttria-stabilized zirconia (YSZ) to elucidate defect cluster formation resulting from radiation damage, and evaluate the impact of Y-dopants. Interstitial clusters composed of split-interstitial building blocks, i.e., Zr-Zr or Y-Zr are formed. Oxygen vacancies control cation defect migration; in their presence, Zr interstitials aggregate to form split-interstitials whereas in their absence Zr interstitials remain immobile, as isolated single-interstitials. Y-doping prevents interstitial cluster formation due to sequestration of oxygen vacancies.

  18. Adapting SAFT-? perturbation theory to site-based molecular dynamics simulation. I. Homogeneous fluids

    SciTech Connect (OSTI)

    Ghobadi, Ahmadreza F.; Elliott, J. Richard

    2013-12-21

    In this work, we aim to develop a version of the Statistical Associating Fluid Theory (SAFT)-? equation of state (EOS) that is compatible with united-atom force fields, rather than experimental data. We rely on the accuracy of the force fields to provide the relation to experimental data. Although, our objective is a transferable theory of interfacial properties for soft and fused heteronuclear chains, we first clarify the details of the SAFT-? approach in terms of site-based simulations for homogeneous fluids. We show that a direct comparison of Helmholtz free energy to molecular simulation, in the framework of a third order Weeks-Chandler-Andersen perturbation theory, leads to an EOS that takes force field parameters as input and reproduces simulation results for Vapor-Liquid Equilibria (VLE) calculations. For example, saturated liquid density and vapor pressure of n-alkanes ranging from methane to dodecane deviate from those of the Transferable Potential for Phase Equilibria (TraPPE) force field by about 0.8% and 4%, respectively. Similar agreement between simulation and theory is obtained for critical properties and second virial coefficient. The EOS also reproduces simulation data of mixtures with about 5% deviation in bubble point pressure. Extension to inhomogeneous systems and united-atom site types beyond those used in description of n-alkanes will be addressed in succeeding papers.

  19. Fully 3D Multiple Beam Dynamics Processes Simulation for the Fermilab Tevatron

    SciTech Connect (OSTI)

    Stern, E.; Amundson, J.; Spentzouris, P; Valishev, A.; /Fermilab

    2010-06-01

    The Fermilab Tevatron has been, until 2010, the premier high-energy physics collider in the world. The data collected over the last decade by high-energy physics experiments running at the Tevatron have been analyzed to make important measurements in fundamental areas such as B meson masses and flavor oscillation, searches for the Higgs boson, and supersymmetry. Collecting these data at the limits of detectability has required the Tevatron to operate reliably at high beam intensities to maximize the number of collisions to analyze. This impressive achievement has been assisted by the use of HPC resources and software provided through the SciDAC program. This paper describes the enhancements to the BeamBeam3d code to realistically simulate the Tevatron, the validation of these simulations, and the improvement in equipment reliability and personal safety achieved with the aid of simulations.

  20. Molecular dynamics simulations of the effects of salts on the aggregation properties of benzene in water.

    SciTech Connect (OSTI)

    Smith, P. E.

    2003-07-16

    The specific aims of the project were: to provide an atomic level description of the interactions between benzene, water and ions in solutions. To determine the degree of association between two benzene molecules in aqueous and salt solutions. To investigate the structure and dynamics of the interface between benzene and water or salt solution.

  1. Simulation of injector dynamics during steady inductive helicity injection current drive in the HIT-SI experiment

    SciTech Connect (OSTI)

    Hansen, C.; Marklin, G.; Victor, B.; Akcay, C.; Jarboe, T.

    2015-04-15

    We present simulations of inductive helicity injection in the Helicity Injected Torus with Steady Inductive helicity injection (HIT-SI) device that treats the entire plasma volume in a single dynamic MHD model. A new fully 3D numerical tool, the PSI-center TETrahedral mesh code, was developed that provides the geometric flexibility required for this investigation. Implementation of a zero-? Hall MHD model using PSI-TET will be presented including formulation of a new self-consistent magnetic boundary condition for the wall of the HIT-SI device. Results from simulations of HIT-SI are presented focusing on injector dynamics that are investigated numerically for the first time. Asymmetries in the plasma loading between the two helicity injectors and progression of field reversal in each injector are observed. Analysis indicates cross-coupling between injectors through confinement volume structures. Injector impedance is found to scale with toroidal current at fixed density, consistent with experimental observation. Comparison to experimental data with an injector drive frequency of 14.5 kHz shows good agreement with magnetic diagnostics. Global mode structures from Bi-Orthogonal decomposition agree well with experimental data for the first four modes.

  2. Particle simulation of collision dynamics for ion beam injection into a rarefied gas

    SciTech Connect (OSTI)

    Giuliano, Paul N.; Boyd, Iain D.

    2013-03-15

    This study details a comparison of ion beam simulations with experimental data from a simplified plasma test cell in order to study and validate numerical models and environments representative of electric propulsion devices and their plumes. The simulations employ a combination of the direct simulation Monte Carlo and particle-in-cell methods representing xenon ions and atoms as macroparticles. An anisotropic collision model is implemented for momentum exchange and charge exchange interactions between atoms and ions in order to validate the post-collision scattering behaviors of dominant collision mechanisms. Cases are simulated in which the environment is either collisionless or non-electrostatic in order to prove that the collision models are the dominant source of low- and high-angle particle scattering and current collection within this environment. Additionally, isotropic cases are run in order to show the importance of anisotropy in these collision models. An analysis of beam divergence leads to better characterization of the ion beam, a parameter that requires careful analysis. Finally, suggestions based on numerical results are made to help guide the experimental design in order to better characterize the ion environment.

  3. Effect of Surface Oxidation on Interfacial Water Structure at a Pyrite (100) Surface as Studied by Molecular Dynamics Simulation

    SciTech Connect (OSTI)

    Jin, Jiaqi; Miller, Jan D.; Dang, Liem X.; Wick, Collin D.

    2015-06-01

    In the first part of this paper, a Scanning Electron Microscopy and contact angle study of a pyrite surface (100) is reported describing the relationship between surface oxidation and the hydrophilic surface state. In addition to these experimental results, the following simulated surface states were examined using Molecular Dynamics Simulation (MDS): fresh unoxidized (100) surface; polysulfide at the (100) surface; elemental sulfur at the (100) surface. Crystal structures for the polysulfide and elemental sulfur at the (100) surface were simulated using Density Functional Theory (DFT) quantum chemical calculations. The well known oxidation mechanism which involves formation of a metal deficient layer was also described with DFT. Our MDS results of the behavior of interfacial water at the fresh and oxidized pyrite (100) surfaces without/with the presence of ferric hydroxide include simulated contact angles, number density distribution for water, water dipole orientation, water residence time, and hydrogen-bonding considerations. The significance of the formation of ferric hydroxide islands in accounting for the corresponding hydrophilic surface state is revealed not only from experimental contact angle measurements but also from simulated contact angle measurements using MDS. The hydrophilic surface state developed at oxidized pyrite surfaces has been described by MDS, on which basis the surface state is explained based on interfacial water structure. The Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (BES), of the DOE funded work performed by Liem X. Dang. Battelle operates the Pacific Northwest National Laboratory for DOE. The calculations were carried out using computer resources provided by BES.

  4. Predictive Simulation and Design of Materials by Quasicontinuum and Accelerated Dynamics Methods

    SciTech Connect (OSTI)

    Luskin, Mitchell; James, Richard; Tadmor, Ellad

    2014-03-30

    This project developed the hyper-QC multiscale method to make possible the computation of previously inaccessible space and time scales for materials with thermally activated defects. The hyper-QC method combines the spatial coarse-graining feature of a finite temperature extension of the quasicontinuum (QC) method (aka “hot-QC”) with the accelerated dynamics feature of hyperdynamics. The hyper-QC method was developed, optimized, and tested from a rigorous mathematical foundation.

  5. Mass transport properties of Pu/DT mixtures from orbital free molecular dynamics simulations

    SciTech Connect (OSTI)

    Kress, Joel David; Ticknor, Christopher; Collins, Lee A.

    2015-09-16

    Mass transport properties (shear viscosity and diffusion coefficients) for Pu/DT mixtures were calculated with Orbital Free Molecular Dynamics (OFMD). The results were fitted to simple functions of mass density (for ρ=10.4 to 62.4 g/cm3) and temperature (for T=100 up to 3,000 eV) for Pu/DT mixtures consisting of 100/0, 25/75, 50/50, and 75/25 by number.

  6. An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: Application to water

    SciTech Connect (OSTI)

    Fanourgakis, Georgios S.; Tipparaju, Vinod; Nieplocha, Jarek; Xantheas, Sotiris S.

    2007-01-01

    An efficient parallelization scheme for classical Molecular Dynamics simulations with flexible polarizable empirical potentials is presented. It is based on the standard Ewald summation technique to handle the long-range electrostatic and induction interactions. The algorithm for this parallelization scheme is designed for systems containing several thousands of polarizable sites in the simulation box. Its performance is evaluated during Molecular Dynamics simulations under periodic boundary conditions with unit cell sizes ranging from 128-512 water molecules employing two exible, polarizable water models [POL1(F) and TTM2-F] containing 1 and 3 polarizable sites respectively. The efficiency of the algorithm, is evaluated against a flexible, pairwise-additive water model (TIP4F). The benchmarks were performed on both shared and distributed memory platforms. As a result of the efficient calculations of the induced dipole moments, a superlinear scaling as a function of the number of the processors is observed in several cases. To the best of our knowledge, this is the first attempt for a parallel implementation of a polarizable potential under periodic boundary conditions. Guidelines for adapting the algorithm for larger systems are also discussed. This research was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences laboratory, a national scientific user facility sponsored by the U.S. Department of Energy’s Office of Biological and Environmental Research located at the Pacific Northwest National Laboratory. The Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy under contract DE-AC05-76RL01830.

  7. 1D GAS-DYNAMIC SIMULATION OF SHOCK-WAVE PROCESSES VIA INTERNET

    SciTech Connect (OSTI)

    Khishchenko, K. V.; Levashov, P. R.; Povarnitsyn, M. E.; Zakharenkov, A. S.

    2009-12-28

    We present a Web-interface for 1D simulation of different shock-wave experiments. The choosing of initial parameters, the modeling itself and output data treatment can be made directly via the Internet. The interface is based upon the expert system on shock-wave data and equations of state and contains both the Eulerian and Lagrangian Godunov hydrocodes. The availability of equations of state for a broad set of substances makes this system a useful tool for planning and interpretation of shock-wave experiments. As an example of simulation with the system, results of modeling of multistep shock loading of potassium between polytetrafluoroethylene and stainless steel plates are presented in comparison with experimental data from Shakhray et al.(2005).

  8. Policy Strategies and Paths to promote Sustainable Energy Systems- The dynamic Invert Simulation Tool

    SciTech Connect (OSTI)

    Stadler, Michael; Kranzl, Lukas; Huber, Claus; Haas, Reinhard; Tsioliaridou, Elena

    2006-05-01

    The European Union has established a number of targetsregarding energy efficiency, Renewable Energy Sources (RES) and CO2reductions as the 'GREEN PAPER on Energy Efficiency', the Directive for'promotion of the use of bio-fuels or other renewable fuels fortransport' or 'Directive of the European Parliament of the Council on thepromotion of cogeneration based on a useful heat demand in the internalenergy market'. A lot of the according RES and RUE measures are notattractive for investors from an economic point of view. Thereforegovernmentsall over the world have to spend public money to promotethese technologies/measures to bring them into market. These expenditureshave to be adjusted to budget concerns and should be spent mostefficiently. Therefore, the spent money has to be dedicated totechnologies and efficiency measures with the best yield in CO2 reductionwithout wasting money. The core question: "How can public money - forpromoting sustainable energy systems - be spent most efficiently toreduce GHG-emissions?" has been well investigated by the European projectInvert. In course of this project a simulation tool has been designed toanswer this core question. This paper describes the modelling with theInvert simulation tool and shows the key features necessary forsimulating the energy system. A definition of 'Promotion SchemeEfficiency' is given which allows estimating the most cost effectivetechnologies and/or efficiency measures to reduce CO2 emissions.Investigations performed with the Invert simulation tool deliver anoptimum portfolio mix of technologies and efficiency measures for eachselected region. Within Invert seven European regions were simulated andfor the Austrian case study the detailed portfolio mix is shown andpolitical conclusions are derived.

  9. L3:THM.CFD.P6.02 Hydra-TH Milestone Report Yidong Xia and Hong Luo

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

    Milestone Report Yidong Xia and Hong Luo North Carolina State University March 31, 2013 CASL-8-2013-0324-000 CASL-U-2013-0324-000 Hydra-TH Milestone Report (L3:THM.CFD.P6.02) Yidong Xia and Hong Luo Computational Fluid Dynamics Laboratory Department of Mechanical and Aerospace Engineering North Carolina State University Engineering Bldg 3, Campus Box 7910 Raleigh, NC 27695-7910 Jozsef Bakosi, Mark A. Christon and Lori Pritchett-Sheats Computational Physics and Methods, CCS-2 Los Alamos National

  10. L3:THM.CFD.P7.02 Hydra-TH Milestone Report Yidong Xia, Hong Luo,

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

    2 Hydra-TH Milestone Report Yidong Xia, Hong Luo, Jozsef Bakosi, Mark Christon, Lori Pritchett-Sheats NCSU, LANL September 30, 2013 CASL-8-2013-0198-000 Hydra-TH Milestone Report (L3:THM.CFD.P7.02) Yidong Xia and Hong Luo Computational Fluid Dynamics Laboratory Department of Mechanical and Aerospace Engineering North Carolina State University Engineering Bldg 3, Campus Box 7910 Raleigh, NC 27695-7910 Jozsef Bakosi, Mark A. Christon and Lori Pritchett-Sheats Computational Physics and Methods,

  11. Numerical simulation of gas dynamics and heat exchange tasks in fuel assemblies of the nuclear reactors

    SciTech Connect (OSTI)

    Zhuchenko, S. V.

    2014-11-12

    This report presents a PC-based program for solution gas dynamics and heat exchange mathematical tasks in fuel assemblies of the fast-neutron nuclear reactors. A fuel assembly consisting of bulk heat-generating elements, which are integrated together by the system of supply and pressure manifolds, is examined. Spherical heat-generating microelements, which contain nuclear fuel, are pulled into the heat-generating elements. Gaseous coolant proceed from supply manifolds to heat-generating elements, where it withdraws the nuclear reaction heat and assembles in pressure manifolds.

  12. Using a dynamic point-source percolation model to simulate bubble growth.

    SciTech Connect (OSTI)

    Zimmerman, Jonathan A.; Zeigler, David A.; Cowgill, Donald F.

    2004-05-01

    Accurate modeling of nucleation, growth and clustering of helium bubbles within metal tritide alloys is of high scientific and technological importance. Of interest is the ability to predict both the distribution of these bubbles and the manner in which these bubbles interact at a critical concentration of helium-to-metal atoms to produce an accelerated release of helium gas. One technique that has been used in the past to model these materials, and again revisited in this research, is percolation theory. Previous efforts have used classical percolation theory to qualitatively and quantitatively model the behavior of interstitial helium atoms in a metal tritide lattice; however, higher fidelity models are needed to predict the distribution of helium bubbles and include features that capture the underlying physical mechanisms present in these materials. In this work, we enhance classical percolation theory by developing the dynamic point-source percolation model. This model alters the traditionally binary character of site occupation probabilities by enabling them to vary depending on proximity to existing occupied sites, i.e. nucleated bubbles. This revised model produces characteristics for one and two dimensional systems that are extremely comparable with measurements from three dimensional physical samples. Future directions for continued development of the dynamic model are also outlined.

  13. Simulation study of dynamic aperture with head-on beam-beam compensation in the RHIC

    SciTech Connect (OSTI)

    Luo, Y.; Fischer, W.

    2010-08-01

    In this note we summarize the calculated 10{sup 6} turn dynamic apertures with the proposed head-on beam-beam compensation in the Relativistic Heavy Ion Collider (RHIC). To compensate the head-on beam-beam effect in the RHIC 250 GeV polarized proton run, we are planning to introduce a DC electron beam with the same transverse profile as the proton beam to collide with the proton beam. Such a device to provide the electron beam is called an electron lens (e-lens). In this note we first present the optics and beam parameters and the tracking setup. Then we compare the calculated dynamic apertures without and with head-on beam-beam compensation. The effects of adjusted phase advances between IP8 and the center of e-lens and second order chromaticity correction are checked. In the end we will scan the proton and electron beam parameters with head-on beam-beam compensation.

  14. CFD Analysis of Particle Deposition During DPF Filtration Processes |

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

    Department of Energy Analysis of Particle Deposition During DPF Filtration Processes CFD Analysis of Particle Deposition During DPF Filtration Processes A 3-D DPF model is developed to predict thermo-physical properties during filtration processes and to quantitatively investigate particle deposition regarding its size and number distribution. PDF icon p-14_lee.pdf More Documents & Publications Particulate Emissions Control by Advanced Filtration Systems or GDI Engines Development of

  15. Dynamic

    Office of Legacy Management (LM)

    Dynamic , and Static , Res.ponse of the Government Oil Shale Mine at ' , . , Rifle, Colorado, to the Rulison Event. , . ; . . DISCLAIMER Portions of this document may be illegible in electronic image products. Images are produced from the best available original document. p ( y c - - a 2-1 0 -4- REPORT AT (29-2) 914 USBM 1 0 0 1 UNITED STATES DEPARTMENT O F THE I NTERIOR BUREAU OF MINES e s.09 P. L. R U S S E L L RESEARCH D l RECTOR Februory 2, lB7O DYNAMIC AND STATIC RESPONSE 'OF THE GOVERNMENT

  16. Numerical simulation of cathode plasma dynamics in magnetically insulated vacuum transmission lines

    SciTech Connect (OSTI)

    Thoma, C.; Genoni, T. C.; Welch, D. R.; Rose, D. V.; Clark, R. E.; Miller, C. L.; Stygar, W. A.; Kiefer, M. L.

    2015-03-15

    A novel algorithm for the simulation of cathode plasmas in particle-in-cell codes is described and applied to investigate cathode plasma evolution in magnetically insulated transmission lines (MITLs). The MITL electron sheath is modeled by a fully kinetic electron species. Electron and ion macroparticles, both modeled as fluid species, form a dense plasma which is initially localized at the cathode surface. Energetic plasma electron particles can be converted to kinetic electrons to resupply the electron flux at the plasma edge (the “effective” cathode). Using this model, we compare results for the time evolution of the cathode plasma and MITL electron flow with a simplified (isothermal) diffusion model. Simulations in 1D show a slow diffusive expansion of the plasma from the cathode surface. But in multiple dimensions, the plasma can expand much more rapidly due to anomalous diffusion caused by an instability due to the strong coupling of a transverse magnetic mode in the electron sheath with the expanding resistive plasma layer.

  17. Dislocation Dynamics Simulations of Junctions in Hexagonal Close-Packed Crystals

    SciTech Connect (OSTI)

    Wu, C; Aubry, S; Chung, P; Arsenlis, A

    2011-12-05

    The formation and strength of dislocations in the hexagonal closed packed material beryllium are studied through dislocation junctions and the critical stress required to break them. Dislocation dynamics calculations (using the code ParaDiS) of junction maps are compared to an analytical line tension approximation in order to validate our model. Results show that the two models agree very well. Also the critical shear stress necessary to break 30{sup o} - 30{sup o} and 30{sup o} - 90{sup o} dislocation junctions is computed numerically. Yield surfaces are mapped out for these junctions to describe their stability regions as function of resolved shear stresses on the glide planes. The example of two non-coplanar binary dislocation junctions with slip planes [2-1-10] (01-10) and [-12-10] (0001) corresponding to a prismatic and basal slip respectively is chosen to verify and validate our implementation.

  18. Preliminary results for a two-dimensional simulation of the working...

    Office of Scientific and Technical Information (OSTI)

    The use of two-dimensional CFD models can significantly extend the capabilities for the detailed analysis of the complex heat transfer and gas dynamic processes which occur in the ...

  19. Test Cases for Wind Power Plant Dynamic Models on Real-Time Digital Simulator: Preprint

    SciTech Connect (OSTI)

    Singh, M.; Muljadi, E.; Gevorgian, V.

    2012-06-01

    The objective of this paper is to present test cases for wind turbine generator and wind power plant models commonly used during commissioning of wind power plants to ensure grid integration compatibility. In this paper, different types of wind power plant models based on the Western Electricity Coordinating Council Wind Generator Modeling Group's standardization efforts are implemented on a real-time digital simulator, and different test cases are used to gauge their grid integration capability. The low-voltage ride through and reactive power support capability and limitations of wind turbine generators under different grid conditions are explored. Several types of transient events (e.g., symmetrical and unsymmetrical faults, frequency dips) are included in the test cases. The differences in responses from different types of wind turbine are discussed in detail.

  20. On computing stress in polymer systems involving multi-body potentials from molecular dynamics simulation

    SciTech Connect (OSTI)

    Fu, Yao E-mail: jhsong@cec.sc.edu; Song, Jeong-Hoon E-mail: jhsong@cec.sc.edu

    2014-08-07

    Hardy stress definition has been restricted to pair potentials and embedded-atom method potentials due to the basic assumptions in the derivation of a symmetric microscopic stress tensor. Force decomposition required in the Hardy stress expression becomes obscure for multi-body potentials. In this work, we demonstrate the invariance of the Hardy stress expression for a polymer system modeled with multi-body interatomic potentials including up to four atoms interaction, by applying central force decomposition of the atomic force. The balance of momentum has been demonstrated to be valid theoretically and tested under various numerical simulation conditions. The validity of momentum conservation justifies the extension of Hardy stress expression to multi-body potential systems. Computed Hardy stress has been observed to converge to the virial stress of the system with increasing spatial averaging volume. This work provides a feasible and reliable linkage between the atomistic and continuum scales for multi-body potential systems.

  1. A Scalable O(N) Algorithm for Large-Scale Parallel First-Principles Molecular Dynamics Simulations

    SciTech Connect (OSTI)

    Osei-Kuffuor, Daniel; Fattebert, Jean-Luc

    2014-01-01

    Traditional algorithms for first-principles molecular dynamics (FPMD) simulations only gain a modest capability increase from current petascale computers, due to their O(N3) complexity and their heavy use of global communications. To address this issue, we are developing a truly scalable O(N) complexity FPMD algorithm, based on density functional theory (DFT), which avoids global communications. The computational model uses a general nonorthogonal orbital formulation for the DFT energy functional, which requires knowledge of selected elements of the inverse of the associated overlap matrix. We present a scalable algorithm for approximately computing selected entries of the inverse of the overlap matrix, based on an approximate inverse technique, by inverting local blocks corresponding to principal submatrices of the global overlap matrix. The new FPMD algorithm exploits sparsity and uses nearest neighbor communication to provide a computational scheme capable of extreme scalability. Accuracy is controlled by the mesh spacing of the finite difference discretization, the size of the localization regions in which the electronic orbitals are confined, and a cutoff beyond which the entries of the overlap matrix can be omitted when computing selected entries of its inverse. We demonstrate the algorithm's excellent parallel scaling for up to O(100K) atoms on O(100K) processors, with a wall-clock time of O(1) minute per molecular dynamics time step.

  2. 3D CFD Model of High Temperature H2O/CO2 Co-electrolysis

    SciTech Connect (OSTI)

    Grant Hawkes; James O'Brien; Carl Stoots; Stephen Herring; Joe Hartvigsen

    2007-06-01

    3D CFD Model of High Temperature H2O/CO2 Co-Electrolysis Grant Hawkes1, James O’Brien1, Carl Stoots1, Stephen Herring1 Joe Hartvigsen2 1 Idaho National Laboratory, Idaho Falls, Idaho, grant.hawkes@inl.gov 2 Ceramatec Inc, Salt Lake City, Utah INTRODUCTION A three-dimensional computational fluid dynamics (CFD) model has been created to model high temperature co-electrolysis of steam and carbon dioxide in a planar solid oxide electrolyzer (SOE) using solid oxide fuel cell technology. A research program is under way at the Idaho National Laboratory (INL) to simultaneously address the research and scale-up issues associated with the implementation of planar solid-oxide electrolysis cell technology for syn-gas production from CO2 and steam. Various runs have been performed under different run conditions to help assess the performance of the SOE. This paper presents CFD results of this model compared with experimental results. The Idaho National Laboratory (INL), in conjunction with Ceramatec Inc. (Salt Lake City, USA) has been researching for several years the use of solid-oxide fuel cell technology to electrolyze steam for large-scale nuclear-powered hydrogen production. Now, an experimental research project is underway at the INL to produce syngas by simultaneously electrolyzing at high-temperature steam and carbon dioxide (CO2) using solid oxide fuel cell technology. A strong interest exists in the large-scale production of syn-gas from CO2 and steam to be reformed into a usable transportation fuel. If biomass is used as the carbon source, the overall process is climate neutral. Consequently, there is a high level of interest in production of syn-gas from CO2 and steam electrolysis. With the price of oil currently around $60 / barrel, synthetically-derived hydrocarbon fuels (synfuels) have become economical. Synfuels are typically produced from syngas – hydrogen (H2) and carbon monoxide (CO) -- using the Fischer-Tropsch process, discovered by Germany before World War II. High-temperature nuclear reactors have the potential for substantially increasing the efficiency of syn-gas production from CO2 and water, with no consumption of fossil fuels, and no production of greenhouse gases. Thermal CO2-splitting and water splitting for syn-gas production can be accomplished via high-temperature electrolysis, using high-temperature nuclear process heat and electricity. A high-temperature advanced nuclear reactor coupled with a high-efficiency high-temperature electrolyzer could achieve a competitive thermal-to-syn-gas conversion efficiency of 45 to 55%.

  3. A Dynamic Simulation of the Indirect Land Use Implications of Recent Biofuel Production and Use in the United States.

    SciTech Connect (OSTI)

    Oladosu, Gbadebo A; Kline, Keith L

    2013-01-01

    The global indirect land use change (ILUC) implications of biofuel use in the United States of America (USA) from 2001 to 2010 are evaluated with a dynamic general equilibrium model. The effects of biofuels production on agricultural land area vary by year; from a net expansion of 0.17 ha per 1000 gallons produced (2002) to a net contraction of 0.13 ha per 1000 gallons (2018) in Case 1 of our simulation. In accordance with the general narrative about the implications of biofuel policy, agricultural land area increased in many regions of the world. However, oil-export dependent economies experienced agricultural land contraction because of reductions in their revenues. Reducing crude oil imports is a major goal of biofuel policy, but the land use change implications have received little attention in the literature. Simulations evaluating the effects of doubling supply elasticities for land and fossil resources show that these parameters can significantly influence the land use change estimates. Therefore, research that provides empirically-based and spatially-detailed agricultural land-supply curves and capability to project future fossil energy prices is critical for improving estimates of the effects of biofuel policy on land use.

  4. Molecular Dynamics Simulations of Tri-n-butyl-phosphate/n-Dodecane Mixture: Thermophysical Properties and Molecular Structure

    SciTech Connect (OSTI)

    de Almeida, Valmor F; Cui, Shengting; Khomami, Bamin

    2014-01-01

    Molecular dynamics simulations of tri-n-butyl-phosphate (TBP)/n-dodecane mixture in the liquid phase have been carried out using two recently developed TBP force field models (J. Phys. Chem. B 2012, 116, 305) in combination with the all-atom optimized potentials for liquid simulations (OPLS-AA) force field model for n-dodecane. Specifically, the electric dipole moment of TBP, mass density of the mixture, and the excess volume of mixing were computed with TBP mole fraction ranging from 0 to 1. It is found that the aforementioned force field models accurately predict the mass density of the mixture in the entire mole fraction range. Commensurate with experimental measurements, the electric dipole moment of the TBP was found to slightly increase with the mole fraction of TBP in the mixture. Also, in accord with experimental data, the excess volume of mixing is positive in the entire mole fraction range, peaking at TBP mole fraction range 0.3 0.5. Finally, a close examination of the spatial pair correlation functions between TBP molecules, and between TBP and n-dodecane molecules, revealed formation of TBP dimers through self-association at close distance, a phenomenon with ample experimental evidence.

  5. 369 TFlop/s molecular dynamics simulations on the Roadrunner general-purpose heterogeneous supercomputer

    SciTech Connect (OSTI)

    Swaminarayan, Sriram; Germann, Timothy C; Kadau, Kai; Fossum, Gordon C

    2008-01-01

    The authors present timing and performance numbers for a short-range parallel molecular dynamics (MD) code, SPaSM, that has been rewritten for the heterogeneous Roadrunner supercomputer. Each Roadrunner compute node consists of two AMD Opteron dual-core microprocessors and four PowerXCell 8i enhanced Cell microprocessors, so that there are four MPI ranks per node, each with one Opteron and one Cell. The interatomic forces are computed on the Cells (each with one PPU and eight SPU cores), while the Opterons are used to direct inter-rank communication and perform I/O-heavy periodic analysis, visualization, and checkpointing tasks. The performance measured for our initial implementation of a standard Lennard-Jones pair potential benchmark reached a peak of 369 Tflop/s double-precision floating-point performance on the full Roadrunner system (27.7% of peak), corresponding to 124 MFlop/Watt/s at a price of approximately 3.69 MFlops/dollar. They demonstrate an initial target application, the jetting and ejection of material from a shocked surface.

  6. 3D CFD ELECTROCHEMICAL AND HEAT TRANSFER MODEL OF AN INTERNALLY MANIFOLDED SOLID OXIDE ELECTROLYSIS CELL

    SciTech Connect (OSTI)

    Grant L. Hawkes; James E. O'Brien; Greg Tao

    2011-11-01

    A three-dimensional computational fluid dynamics (CFD) electrochemical model has been created to model high-temperature electrolysis cell performance and steam electrolysis in an internally manifolded planar solid oxide electrolysis cell (SOEC) stack. This design is being evaluated at the Idaho National Laboratory for hydrogen production from nuclear power and process heat. Mass, momentum, energy, and species conservation and transport are provided via the core features of the commercial CFD code FLUENT. A solid-oxide fuel cell (SOFC) model adds the electrochemical reactions and loss mechanisms and computation of the electric field throughout the cell. The FLUENT SOFC user-defined subroutine was modified for this work to allow for operation in the SOEC mode. Model results provide detailed profiles of temperature, operating potential, steam-electrode gas composition, oxygen-electrode gas composition, current density and hydrogen production over a range of stack operating conditions. Single-cell and five-cell results will be presented. Flow distribution through both models is discussed. Flow enters from the bottom, distributes through the inlet plenum, flows across the cells, gathers in the outlet plenum and flows downward making an upside-down ''U'' shaped flow pattern. Flow and concentration variations exist downstream of the inlet holes. Predicted mean outlet hydrogen and steam concentrations vary linearly with current density, as expected. Effects of variations in operating temperature, gas flow rate, oxygen-electrode and steam-electrode current density, and contact resistance from the base case are presented. Contour plots of local electrolyte temperature, current density, and Nernst potential indicate the effects of heat transfer, reaction cooling/heating, and change in local gas composition. Results are discussed for using this design in the electrolysis mode. Discussion of thermal neutral voltage, enthalpy of reaction, hydrogen production, cell thermal efficiency, cell electrical efficiency, and Gibbs free energy are discussed and reported herein.

  7. Use of a dynamic simulation model to understand nitrogen cycling in the middle Rio Grande, NM.

    SciTech Connect (OSTI)

    Meixner, Tom; Tidwell, Vincent Carroll; Oelsner, Gretchen; Brooks, Paul; Roach, Jesse D.

    2008-08-01

    Water quality often limits the potential uses of scarce water resources in semiarid and arid regions. To best manage water quality one must understand the sources and sinks of both solutes and water to the river system. Nutrient concentration patterns can identify source and sink locations, but cannot always determine biotic processes that affect nutrient concentrations. Modeling tools can provide insight into these large-scale processes. To address questions about large-scale nitrogen removal in the Middle Rio Grande, NM, we created a system dynamics nitrate model using an existing integrated surface water--groundwater model of the region to evaluate our conceptual models of uptake and denitrification as potential nitrate removal mechanisms. We modeled denitrification in groundwater as a first-order process dependent only on concentration and used a 5% denitrification rate. Uptake was assumed to be proportional to transpiration and was modeled as a percentage of the evapotranspiration calculated within the model multiplied by the nitrate concentration in the water being transpired. We modeled riparian uptake as 90% and agricultural uptake as 50% of the respective evapotranspiration rates. Using these removal rates, our model results suggest that riparian uptake, agricultural uptake and denitrification in groundwater are all needed to produce the observed nitrate concentrations in the groundwater, conveyance channels, and river as well as the seasonal concentration patterns. The model results indicate that a total of 497 metric tons of nitrate-N are removed from the Middle Rio Grande annually. Where river nitrate concentrations are low and there are no large nitrate sources, nitrate behaves nearly conservatively and riparian and agricultural uptake are the most important removal mechanisms. Downstream of a large wastewater nitrate source, denitrification and agricultural uptake were responsible for approximately 90% of the nitrogen removal.

  8. Fluid dynamic studies for a simulated Melton Valley Storage Tank slurry

    SciTech Connect (OSTI)

    Hylton, T.D.; Youngblood, E.L.; Cummins, R.L.

    1994-07-01

    The Melton Valley Storage Tanks (MVSTs), are used for the collection and storage of remote-handled radioactive liquid wastes. These wastes, which were typically acidic when generated, were neutralized with the addition of sodium hydroxide to protect the storage tanks from corrosion, but this caused the transuranic and heavy metals to precipitate. These wastes will eventually need to be removed from the tanks for ultimate disposal. The objective of the research activities discussed in this report is to support the design of a pipeline transport system between the MVSTs and a treatment facility. Since the wastes in the MVSTs are highly radioactive, a surrogate slurry was developed for this study. Rheological properties of the simulated slurry were determined in a test loop in which the slurry was circulated through three pipeline viscometers of different diameters. Pressure drop data at varying flow rates were used to obtain shear stress and shear rate data. The data were analyzed, and the slurry rheological properties were analyzed by the Power Law model and the Bingham plastic model. The plastic viscosity and yield stress data obtained from the rheological tests were used as inputs for a piping design software package, and the pressure drops predicted by the software compared well with the pressure drop data obtained from the test loop. The minimum transport velocity was determine for the slurry by adding known nominal sizes of glass spheres to the slurry. However, it was shown that the surrogate slurry exhibited hindered settling, which may substantially decrease the minimum transport velocity. Therefore, it may be desired to perform additional tests with a surrogate with a lower concentration of suspended solids to determine the minimum transport velocity.

  9. A wrench in the works of human acetylcholinesterase: Soman induced conformational changes revealed by molecular dynamics simulations

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

    Bennion, Brian J.; Essiz, Sebnem G.; Lau, Edmond Y.; Fattebert, Jean -Luc; Emigh, Aiyana; Lightstone, Felice C.; Salsbury , Jr, Freddie

    2015-04-13

    Irreversible inactivation of human acetylcholinesterase (hAChE) by organophosphorous pesticides (OPs) and chemical weapon agents (CWA) has severe morbidity and mortality consequences. We present data from quantum mechanics/molecular mechanics (QM/MM) and 80 classical molecular dynamics (MD) simulations of the apo and soman-adducted forms of hAChE to investigate the effects on the dynamics and protein structure when the catalytic Serine 203 is phosphonylated. We find that the soman phosphonylation of the active site Ser203 follows a water assisted addition-elimination mechanism with the elimination of the fluoride ion being the highest energy barrier at 6.5 kcal/mole. We observe soman-dependent changes in backbone andmore » sidechain motions compared to the apo form of the protein. These alterations restrict the soman-adducted hAChE to a structural state that is primed for the soman adduct to be cleaved and removed from the active site. The altered motions and resulting structures provide alternative pathways into and out of the hAChE active site. In the soman-adducted protein both side and back door pathways are viable for soman adduct access. Correlation analysis of the apo and soman adducted MD trajectories shows that the correlation of gorge entrance and back door motion is disrupted when hAChE is adducted. This supports the hypothesis that substrate and product can use two different pathways as entry and exit sites in the apo form of the protein. These alternative pathways have important implications for the rational design of medical countermeasures.« less

  10. Neutron Scattering of Residual Hydrogen in 1,4-Dioxane-D8 Liquid. Understanding Measurements with Molecular Dynamics Simulations

    SciTech Connect (OSTI)

    de Almeida, Valmor F.; Liu, Hongjun; Herwig, Kenneth W.; Kidder, Michelle

    2016-01-01

    That incoherent scattering from protiated molecular liquids adds a constant background to the measured scattering intensity is well known, but less appreciated is the fact that coherent scattering is also induced by the presence of hydrogen in a deuterated liquid. In fact, the scattering intensity can be very sensitive, in the small-q region, with respect to the amounts and distribution of residual H in the system. We used 1,4-dioxane liquid to demonstrate that the partial structure factors of the HD and DD atom pairs contribute significantly to inter-molecular scattering and that uncertainty in the extent of deuteration account for discrepancies between simulations and measurements. Both contributions to uncertainty have similar magnitudes: scattering interference of the hydrogen-deuterium pair, and complementary interference from the deuterium-deuterium pair by virtue of chemical inhomogeneity. This situation arises in practice since deuteration of liquids is often 99% or less. A combined experimental and extensive computational study of static thermal neutron scattering of 1,4-dioxane demonstrates the foregoing. We show, through simulations, that the reason for the differences is the content of protiated dioxane (vendors quote 1%). We estimate that up to 5% (at 298K and at 343K) protiated mole fraction may be involved in generating the scattering differences. Finally, we find that the particular distribution of hydrogen in the protiated molecules affects the results significantly; here we considered molecules to be either fully protiated or fully deuterated. This scenario best reconciles the computational and experimental results, and leads us to speculate that the deuteration synthesis process tends to leave a molecule either fully deuterated or fully protiated. Although we have used 1,4-dioxane as a model liquid, the effects described in this study extend to similar liquids and similar systematic experimental/computational studies can be performed to either understand measurements or calibrate/validate molecular dynamics models.

  11. Molecular dynamics simulation of diffusion coefficients and structural properties of some alkylbenzenes in supercritical carbon dioxide at infinite dilution

    SciTech Connect (OSTI)

    Wang, Jinyang; Zhong, Haimin; Qiu, Wenda; Chen, Liuping; Feng, Huajie

    2014-03-14

    The binary infinite dilute diffusion coefficients, D{sub 12}{sup ?}, of some alkylbenzenes (Ph-C{sub n}, from Ph-H to Ph-C{sub 12}) from 313 K to 333 K at 15 MPa in supercritical carbon dioxide (scCO{sub 2}) have been studied by molecular dynamics (MD) simulation. The MD values agree well with the experimental ones, which indicate MD simulation technique is a powerful way to predict and obtain diffusion coefficients of solutes in supercritical fluids. Besides, the local structures of Ph-C{sub n}/CO{sub 2} fluids are further investigated by calculating radial distribution functions and coordination numbers. It qualitatively convinces that the first solvation shell of Ph-C{sub n} in scCO{sub 2} is significantly influenced by the structure of Ph-C{sub n} solute. Meanwhile, the mean end-to-end distance, the mean radius of gyration and dihedral angle distribution are calculated to gain an insight into the structural properties of Ph-C{sub n} in scCO{sub 2}. The abnormal trends of radial distribution functions and coordination numbers can be reasonably explained in term of molecular flexibility. Moreover, the computed results of dihedral angle clarify that flexibility of long-chain Ph-C{sub n} is the result of internal rotation of C-C single bond (?{sub c-c}) in alkyl chain. It is interesting that compared with n-alkane, because of the existence of benzene ring, the flexibility of alkyl chain in Ph-C{sub n} with same carbon atom number is significantly reduced, as a result, the carbon chain dependence of diffusion behaviors for long-chain n-alkane (n ? 5) and long-chain Ph-C{sub n} (n ? 4) in scCO{sub 2} are different.

  12. Conceptual design of the HTTR-IS hydrogen production system - dynamic simulation code development for advanced process heat exchanger in the HTTR-IS system

    SciTech Connect (OSTI)

    Sato, Hiroyuki; Kubo, Shinji; Sakaba, Nariaki; Ohashi, Hirofumi; Sano, Naoki; Nishihara, Tetsuo; Kunitomi, Kazuhiko

    2007-07-01

    The objective of this study is to confirm the availability of proposed mitigation methodology against thermal load increase events initiated by the thermochemical water splitting IS process hydrogen production system (IS process) coupling with the High temperature Engineering Test Reactor (HTTR). Japan Atomic Energy Agency (JAEA) has been performing the development of dynamic simulation code which can evaluate complex phenomena in the HTTR-IS system all at one once to achieve the requirement. The notable feature of the developed code is the Advanced Process Heat Exchanger (APHX) module which enables to estimate the IS process thermal load variation considering phase change and chemical reaction behavior assumed in the APHX. In this paper, two cases of dynamic calculation for the thermal load increase events were performed using the newly developed APHX module. The results of the analytical studies clearly show the availability of the developed model for dynamic simulation of the HTTR-IS system and the thermal load increase mitigation methodology. (authors)

  13. Graphite Oxidation Simulation in HTR Accident Conditions

    SciTech Connect (OSTI)

    El-Genk, Mohamed

    2012-10-19

    Massive air and water ingress, following a pipe break or leak in steam-generator tubes, is a design-basis accident for high-temperature reactors (HTRs). Analysis of these accidents in both prismatic and pebble bed HTRs requires state-of-the-art capability for predictions of: 1) oxidation kinetics, 2) air ?helium gas mixture stratification and diffusion into the core following the depressurization, 3) transport of multi-species gas mixture, and 4) graphite corrosion. This project will develop a multi-dimensional, comprehensive oxidation kinetics model of graphite in HTRs, with diverse capabilities for handling different flow regimes. The chemical kinetics/multi-species transport model for graphite burning and oxidation will account for temperature-related changes in the properties of graphite, oxidants (O2, H2O, CO), reaction products (CO, CO2, H2, CH4) and other gases in the mixture (He and N2). The model will treat the oxidation and corrosion of graphite in geometries representative of HTR core component at temperatures of 900°C or higher. The developed chemical reaction kinetics model will be user-friendly for coupling to full core analysis codes such as MELCOR and RELAP, as well as computational fluid dynamics (CFD) codes such as CD-adapco. The research team will solve governing equations for the multi-dimensional flow and the chemical reactions and kinetics using Simulink, an extension of the MATLAB solver, and will validate and benchmark the model's predictions using reported experimental data. Researchers will develop an interface to couple the validated model to a commercially available CFD fluid flow and thermal-hydraulic model of the reactor , and will perform a simulation of a pipe break in a prismatic core HTR, with the potential for future application to a pebble-bed type HTR.

  14. A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

    SciTech Connect (OSTI)

    Markutsya, Sergiy; Lamm, Monica H.

    2014-11-07

    We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems.

  15. Intercomparison of 3D pore-scale flow and solute transport simulation methods

    SciTech Connect (OSTI)

    Mehmani, Yashar; Schoenherr, Martin; Pasquali, Andrea; Perkins, William A.; Kim, Kyungjoo; Perego, Mauro; Parks, Michael L.; Balhoff, Matthew T.; Richmond, Marshall C.; Geier, Martin; Krafczyk, Manfred; Luo, Li -Shi; Tartakovsky, Alexandre M.; Yang, Xiaofan; Scheibe, Timothy D.; Trask, Nathaniel

    2015-09-28

    Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based on the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This paper provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.

  16. Effect of surface free energies on the heterogeneous nucleation of water droplet: A molecular dynamics simulation approach

    SciTech Connect (OSTI)

    Xu, W.; Lan, Z.; Peng, B. L.; Wen, R. F.; Ma, X. H.

    2015-02-07

    Heterogeneous nucleation of water droplet on surfaces with different solid-liquid interaction intensities is investigated by molecular dynamics simulation. The interaction potentials between surface atoms and vapor molecules are adjusted to obtain various surface free energies, and the nucleation process and wetting state of nuclei on surfaces are investigated. The results indicate that near-constant contact angles are already established for nano-scale nuclei on various surfaces, with the contact angle decreasing with solid-liquid interaction intensities linearly. Meanwhile, noticeable fluctuation of vapor-liquid interfaces can be observed for the nuclei that deposited on surfaces, which is caused by the asymmetric forces from vapor molecules. The formation and growth rate of nuclei are increasing with the solid-liquid interaction intensities. For low energy surface, the attraction of surface atoms to water molecules is comparably weak, and the pre-existing clusters can depart from the surface and enter into the bulk vapor phase. The distribution of clusters within the bulk vapor phase becomes competitive as compared with that absorbed on surface. For moderate energy surfaces, heterogeneous nucleation predominates and the formation of clusters within bulk vapor phase is suppressed. The effect of high energy particles that embedded in low energy surface is also discussed under the same simulation system. The nucleation preferably initiates on the high energy particles, and the clusters that formed on the heterogeneous particles are trapped around their original positions instead of migrating around as that observed on smooth surfaces. This feature makes it possible for the heterogeneous particles to act as fixed nucleation sites, and simulation results also suggest that the number of nuclei increases monotonously with the number of high energy particles. The growth of nuclei on high energy particles can be divided into three sub-stages, beginning with the formation of a wet-spot, increase of contact angle with near-constant contact line, and finally growth with constant contact angle. The growth rate of nuclei also increases with the size of high energy particles.

  17. Anisotropy of the solid–liquid interface properties of the Ni–Zr B33 phase from molecular dynamics simulation

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

    Wilson, S. R.; Mendelev, M. I.

    2015-01-08

    Solid–liquid interface (SLI) properties of the Ni–Zr B33 phase were determined from molecular dynamics simulations. In order to perform these measurements, a new semi-empirical potential for Ni–Zr alloy was developed that well reproduces the material properties required to model SLIs in the Ni50.0Zr50.0 alloy. In particular, the developed potential is shown to provide that the solid phase emerging from the liquid Ni50.0Zr50.0alloy is B33 (apart from a small fraction of point defects), in agreement with the experimental phase diagram. The SLI properties obtained using the developed potential exhibit an extraordinary degree of anisotropy. It is observed that anisotropies in bothmore »the interfacial free energy and mobility are an order of magnitude larger than those measured to date in any other metallic compound. Moreover, the [0 1 0] interface is shown to play a significant role in the observed anisotropy. Our data suggest that the [0 1 0] interface simultaneously corresponds to the lowest mobility, the lowest free energy and the highest stiffness of all inclinations in B33 Ni–Zr. This finding can be understood by taking into account a rather complicated crystal structure in this crystallographic direction.« less

  18. CO{sub 2} adsorption: Experimental investigation with kinetics verification and CFD reactor model validation

    SciTech Connect (OSTI)

    Breault, Ronald W,; Huckaby, Ernest D.; Shadle, Lawrence J; Spenik, James L.

    2013-01-01

    The National Energy Technology Laboratory is investigating a new process for CO{sub 2} capture from large sources such as utility power generation facilities as an alternative to liquid amine based absorption processes. Many, but not all of these advanced dry processes are based upon sorbents composed of supported polyamines. In this analysis, experiments have been conducted in a small facility at different temperatures and compared to CFD reactor predictions using kinetics obtained from TGA tests. This particular investigation compares the predicted performance and the experimental performance of one of these new class of sorbents in a fluidized bed reactor. In the experiment, the sorbent absorbs CO{sub 2} from simulated flue gas in a riser reactor, separates the carbonated particles from the de-carbonated flue gas in a cyclone and then regenerates the sorbent, creating a concentrated stream of pure CO{sub 2} for sequestration. In this work, experimental measurements of adsorption are compared to predictions from a 3-dimensional non-isothermal reacting multiphase flow model. The effects of the gas flow rate and reactor temperature are explored. It is shown that the time duration for CO{sub 2} adsorption decreased for an increase in the gas flow. The details of the experimental facility and the model as well as the comparative analysis between the data and the simulation results are discussed.

  19. Impact of Dynamic Specimen Shape Evolution on the Atom Probe Tomography Results of Doped Epitaxial Oxide Multilayers: Comparison of Experiment and Simulation

    SciTech Connect (OSTI)

    Madaan, Nitesh; Bao, Jie; Nandasiri, Manjula I.; Xu, Zhijie; Thevuthasan, Suntharampillai; Devaraj, Arun

    2015-08-31

    The experimental atom probe tomography results from two different specimen orientations (top-down and side-ways) of a high oxygen ion conducting Samaria-doped-ceria/Scandia-stabilized-zirconia multilayer thin film solid oxide fuel cell electrolyte was correlated with level-set method based field evaporation simulations for the same specimen orientations. This experiment-theory correlation explains the dynamic specimen shape evolution and ion trajectory aberrations that can induce density artifacts in final reconstruction leading to inaccurate estimation of interfacial intermixing. This study highlights the need and importance of correlating experimental results with field evaporation simulations when using atom probe tomography for studying oxide heterostructure interfaces.

  20. THREE-DIMENSIONAL GAS DYNAMIC SIMULATION OF THE INTERACTION BETWEEN THE EXOPLANET WASP-12b AND ITS HOST STAR

    SciTech Connect (OSTI)

    Bisikalo, D.; Kaygorodov, P.; Ionov, D.; Shematovich, V.; Lammer, H.; Fossati, L.

    2013-02-10

    Hubble Space Telescope transit observations in the near-UV performed in 2009 made WASP-12b one of the most 'mysterious' exoplanets; the system presents an early ingress, which can be explained by the presence of optically thick matter located ahead of the planet at a distance of {approx}4-5 planet radii. This work follows previous attempts to explain this asymmetry with an exospheric outflow or a bow shock, induced by a planetary magnetic field, and provides a numerical solution of the early ingress, though we did not perform any radiative transfer calculation. We performed pure 3D gas dynamic simulations of the plasma interaction between WASP-12b and its host star and describe the flow pattern in the system. In particular, we show that the overfilling of the planet's Roche lobe leads to a noticeable outflow from the upper atmosphere in the direction of the L{sub 1} and L{sub 2} points. Due to the conservation of the angular momentum, the flow to the L{sub 1} point is deflected in the direction of the planet's orbital motion, while the flow toward L{sub 2} is deflected in the opposite direction, resulting in a non-axisymmetric envelope, surrounding the planet. The supersonic motion of the planet inside the stellar wind leads to the formation of a bow shock with a complex shape. The existence of the bow shock slows down the outflow through the L{sub 1} and L{sub 2} points, allowing us to consider a long-living flow structure that is in the steady state.

  1. Bluff Body Flow Simulation Using a Vortex Element Method

    SciTech Connect (OSTI)

    Anthony Leonard; Phillippe Chatelain; Michael Rebel

    2004-09-30

    Heavy ground vehicles, especially those involved in long-haul freight transportation, consume a significant part of our nation's energy supply. it is therefore of utmost importance to improve their efficiency, both to reduce emissions and to decrease reliance on imported oil. At highway speeds, more than half of the power consumed by a typical semi truck goes into overcoming aerodynamic drag, a fraction which increases with speed and crosswind. Thanks to better tools and increased awareness, recent years have seen substantial aerodynamic improvements by the truck industry, such as tractor/trailer height matching, radiator area reduction, and swept fairings. However, there remains substantial room for improvement as understanding of turbulent fluid dynamics grows. The group's research effort focused on vortex particle methods, a novel approach for computational fluid dynamics (CFD). Where common CFD methods solve or model the Navier-Stokes equations on a grid which stretches from the truck surface outward, vortex particle methods solve the vorticity equation on a Lagrangian basis of smooth particles and do not require a grid. They worked to advance the state of the art in vortex particle methods, improving their ability to handle the complicated, high Reynolds number flow around heavy vehicles. Specific challenges that they have addressed include finding strategies to accurate capture vorticity generation and resultant forces at the truck wall, handling the aerodynamics of spinning bodies such as tires, application of the method to the GTS model, computation time reduction through improved integration methods, a closest point transform for particle method in complex geometrics, and work on large eddy simulation (LES) turbulence modeling.

  2. Simulation of Thermal Stratification in BWR Suppression Pools with One Dimensional Modeling Method

    SciTech Connect (OSTI)

    Haihua Zhao; Ling Zou; Hongbin Zhang

    2014-01-01

    The suppression pool in a boiling water reactor (BWR) plant not only is the major heat sink within the containment system, but also provides the major emergency cooling water for the reactor core. In several accident scenarios, such as a loss-of-coolant accident and extended station blackout, thermal stratification tends to form in the pool after the initial rapid venting stage. Accurately predicting the pool stratification phenomenon is important because it affects the peak containment pressure; the pool temperature distribution also affects the NPSHa (available net positive suction head) and therefore the performance of the Emergency Core Cooling System and Reactor Core Isolation Cooling System pumps that draw cooling water back to the core. Current safety analysis codes use zero dimensional (0-D) lumped parameter models to calculate the energy and mass balance in the pool; therefore, they have large uncertainties in the prediction of scenarios in which stratification and mixing are important. While three-dimensional (3-D) computational fluid dynamics (CFD) methods can be used to analyze realistic 3-D configurations, these methods normally require very fine grid resolution to resolve thin substructures such as jets and wall boundaries, resulting in a long simulation time. For mixing in stably stratified large enclosures, the BMIX++ code (Berkeley mechanistic MIXing code in C++) has been developed to implement a highly efficient analysis method for stratification where the ambient fluid volume is represented by one-dimensional (1-D) transient partial differential equations and substructures (such as free or wall jets) are modeled with 1-D integral models. This allows very large reductions in computational effort compared to multi-dimensional CFD modeling. One heat-up experiment performed at the Finland POOLEX facility, which was designed to study phenomena relevant to Nordic design BWR suppression pool including thermal stratification and mixing, is used for validation. Comparisons between the BMIX++, GOTHIC, and CFD calculations against the POOLEX experimental data are discussed in detail.

  3. COER Hydrodynamic Modeling Competition: Modeling the Dynamic Response of a Floating Body Using the WEC-Sim and FAST Simulation Tools

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

    COER HYDRODYNAMIC MODELING COMPETITION: MODELING THE DYNAMIC RESPONSE OF A FLOATING BODY USING THE WEC-SIM AND FAST SIMULATION TOOLS Michael Lawson Braulio Barahona Garzon Fabian Wendt Yi-Hsiang Yu National Renewable Energy Laboratory Golden, Colorado, USA Carlos Michelen Sandia National Laboratories Albuquerque, New Mexico, USA ABSTRACT The Center for Ocean Energy Research (COER) at the University of Maynooth in Ireland organized a hydrodynamic modeling competition in conjunction with OMAE2015.

  4. COER Hydrodynamic Modeling Competition: Modeling the Dynamic Response of a Floating Body Using the WEC-Sim and FAST Simulation Tools: Preprint

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

    COER Hydrodynamic Modeling Competition: Modeling the Dynamic Response of a Floating Body Using the WEC-Sim and FAST Simulation Tools Preprint M. Lawson, B. Barahona Garzon, F. Wendt, and Y-H. Yu National Renewable Energy Laboratory C. Michelen Sandia National Laboratories To be presented at the 34 th International Conference on Ocean, Offshore, and Arctic Engineering (OMAE 2015) St. John's, Newfoundland, Canada May 31-June 5, 2015 Conference Paper NREL/CP-5000-63594 March 2015 NOTICE The

  5. Comparison of the Dynamic Wake Meandering Model, Large-Eddy Simulation, and Field Data at the Egmond aan Zee Offshore Wind Plant: Preprint

    SciTech Connect (OSTI)

    Churchfield, M. J.; Moriarty, P. J.; Hao, Y.; Lackner, M. A.; Barthelmie, R.; Lundquist, J.; Oxley, G. S.

    2014-12-01

    The focus of this work is the comparison of the dynamic wake meandering model and large-eddy simulation with field data from the Egmond aan Zee offshore wind plant composed of 36 3-MW turbines. The field data includes meteorological mast measurements, SCADA information from all turbines, and strain-gauge data from two turbines. The dynamic wake meandering model and large-eddy simulation are means of computing unsteady wind plant aerodynamics, including the important unsteady meandering of wakes as they convect downstream and interact with other turbines and wakes. Both of these models are coupled to a turbine model such that power and mechanical loads of each turbine in the wind plant are computed. We are interested in how accurately different types of waking (e.g., direct versus partial waking), can be modeled, and how background turbulence level affects these loads. We show that both the dynamic wake meandering model and large-eddy simulation appear to underpredict power and overpredict fatigue loads because of wake effects, but it is unclear that they are really in error. This discrepancy may be caused by wind-direction uncertainty in the field data, which tends to make wake effects appear less pronounced.

  6. Pre-test CFD Calculations for a Bypass Flow Standard Problem

    SciTech Connect (OSTI)

    Rich Johnson

    2011-11-01

    The bypass flow in a prismatic high temperature gas-cooled reactor (HTGR) is the flow that occurs between adjacent graphite blocks. Gaps exist between blocks due to variances in their manufacture and installation and because of the expansion and shrinkage of the blocks from heating and irradiation. Although the temperature of fuel compacts and graphite is sensitive to the presence of bypass flow, there is great uncertainty in the level and effects of the bypass flow. The Next Generation Nuclear Plant (NGNP) program at the Idaho National Laboratory has undertaken to produce experimental data of isothermal bypass flow between three adjacent graphite blocks. These data are intended to provide validation for computational fluid dynamic (CFD) analyses of the bypass flow. Such validation data sets are called Standard Problems in the nuclear safety analysis field. Details of the experimental apparatus as well as several pre-test calculations of the bypass flow are provided. Pre-test calculations are useful in examining the nature of the flow and to see if there are any problems associated with the flow and its measurement. The apparatus is designed to be able to provide three different gap widths in the vertical direction (the direction of the normal coolant flow) and two gap widths in the horizontal direction. It is expected that the vertical bypass flow will range from laminar to transitional to turbulent flow for the different gap widths that will be available.

  7. Real-time POD-CFD Wind-Load Calculator for PV Systems

    SciTech Connect (OSTI)

    Huayamave, Victor; Divo, Eduardo; Ceballos, Andres; Barriento, Carolina; Stephen, Barkaszi; Hubert, Seigneur

    2014-03-21

    The primary objective of this project is to create an accurate web-based real-time wind-load calculator. This is of paramount importance for (1) the rapid and accurate assessments of the uplift and downforce loads on a PV mounting system, (2) identifying viable solutions from available mounting systems, and therefore helping reduce the cost of mounting hardware and installation. Wind loading calculations for structures are currently performed according to the American Society of Civil Engineers/ Structural Engineering Institute Standard ASCE/SEI 7; the values in this standard were calculated from simplified models that do not necessarily take into account relevant characteristics such as those from full 3D effects, end effects, turbulence generation and dissipation, as well as minor effects derived from shear forces on installation brackets and other accessories. This standard does not include provisions that address the special requirements of rooftop PV systems, and attempts to apply this standard may lead to significant design errors as wind loads are incorrectly estimated. Therefore, an accurate calculator would be of paramount importance for the preliminary assessments of the uplift and downforce loads on a PV mounting system, identifying viable solutions from available mounting systems, and therefore helping reduce the cost of the mounting system and installation. The challenge is that although a full-fledged three-dimensional computational fluid dynamics (CFD) analysis would properly and accurately capture the complete physical effects of air flow over PV systems, it would be impractical for this tool, which is intended to be a real-time web-based calculator. CFD routinely requires enormous computation times to arrive at solutions that can be deemed accurate and grid-independent even in powerful and massively parallel computer platforms. This work is expected not only to accelerate solar deployment nationwide, but also help reach the SunShot Initiative goals of reducing the total installed cost of solar energy systems by 75%. The largest percentage of the total installed cost of solar energy system is associated with balance of system cost, with up to 40% going to “soft” costs; which include customer acquisition, financing, contracting, permitting, interconnection, inspection, installation, performance, operations, and maintenance. The calculator that is being developed will provide wind loads in real-time for any solar system designs and suggest the proper installation configuration and hardware; and therefore, it is anticipated to reduce system design, installation and permitting costs.

  8. Multiphase flow simulations of a moving fluidized bed regenerator in a carbon capture unit

    SciTech Connect (OSTI)

    Sarkar, Avik; Pan, Wenxiao; Suh, Dong-Myung; Huckaby, E. D.; Sun, Xin

    2014-10-01

    To accelerate the commercialization and deployment of carbon capture technologies, computational fluid dynamics (CFD)-based tools may be used to model and analyze the performance of carbon capture devices. This work presents multiphase CFD-based flow simulations for the regeneration device responsible for extracting CO2 from CO2-loaded sorbent particles before the particles are recycled. The use of solid particle sorbents in this design is a departure from previously reported systems, where aqueous sorbents are employed. Another new feature is the inclusion of a series of perforated plates along the regenerator height. The influence of these plates on sorbent distribution is examined for varying sorbent holdup, fluidizing gas velocity, and particle size. The residence time distribution of sorbents is also measured to classify the low regime as plug flow or well-mixed flow. The purpose of this work is to better understand the sorbent flow characteristics before reaction kinetics of CO2 desorption can be implemented.

  9. Preliminary results for a two-dimensional simulation of the working process of a Stirling engine

    SciTech Connect (OSTI)

    Makhkamov, K.K.; Ingham, D.B.

    1998-07-01

    Stirling engines have several potential advantages over existing types of engines, in particular they can use renewable energy sources for power production and their performance meets the demands on the environmental security. In order to design Stirling Engines properly, and to put into effect their potential performance, it is important to more accurately mathematically simulate its working process. At present, a series of very important mathematical models are used for describing the working process of Stirling Engines and these are, in general, classified as models of three levels. All the models consider one-dimensional schemes for the engine and assume a uniform fluid velocity, temperature and pressure profiles at each plane of the internal gas circuit of the engine. The use of two-dimensional CFD models can significantly extend the capabilities for the detailed analysis of the complex heat transfer and gas dynamic processes which occur in the internal gas circuit, as well as in the external circuit of the engine. In this paper a two-dimensional simplified frame (no construction walls) calculation scheme for the Stirling Engine has been assumed and the standard {kappa}-{var{underscore}epsilon} turbulence model has been used for the analysis of the engine working process. The results obtained show that the use of two-dimensional CFD models gives the possibility of gaining a much greater insight into the fluid flow and heat transfer processes which occur in Stirling Engines.

  10. An Eulerian CFD Model and X-ray Radiography for Coupled Nozzle...

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

    Model and X-ray Radiography for Coupled Nozzle Flow and Spray in Internal Combustion Engines Title An Eulerian CFD Model and X-ray Radiography for Coupled Nozzle Flow and Spray in...

  11. A New CFD Model for understanding and Managing Diesel Particulate Filter

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

    Regeneration | Department of Energy CFD Model for understanding and Managing Diesel Particulate Filter Regeneration A New CFD Model for understanding and Managing Diesel Particulate Filter Regeneration PDF icon 2004_deer_hou.pdf More Documents & Publications Substrate Studies of an Electrically-Assisted Diesel Particulate Filter Diesel Particulate Filter: A Success for Faurecia Exhaust Systems Vehicle Evaluation of Downsized Dow ACM DPF

  12. Petascale, Adaptive CFD (ALCF ESP Technical Report): ALCF-2 Early Science

    Office of Scientific and Technical Information (OSTI)

    Program Technical Report (Technical Report) | SciTech Connect Petascale, Adaptive CFD (ALCF ESP Technical Report): ALCF-2 Early Science Program Technical Report Citation Details In-Document Search Title: Petascale, Adaptive CFD (ALCF ESP Technical Report): ALCF-2 Early Science Program Technical Report Authors: Jansen, K.E. ; Rasquin, M. [1] ; University of Colorado Boulder) [2] + Show Author Affiliations (LCF) ( Publication Date: 2013-05-13 OSTI Identifier: 1079768 Report Number(s):

  13. Simulations of the quart (101-bar1)/water interface: A comparison of classical force fields, ab initi molecular dynamics, and x-ray reflectivity experiments.

    SciTech Connect (OSTI)

    Skelton, Adam; Fenter, Paul; Kubicki, James D.; Wesolowski, David J; Cummings, Peter T

    2011-01-01

    Classical molecular dynamics (CMD) simulations of the (1011) surface of quartz interacting with bulk liquid water are performed using three different classical force fields, Lopes et al., ClayFF, and CHARMM water contact angle (CWCA), and compared to ab initio molecular dynamics (AIMD) and X-ray reflectivity (XR) results. The axial densities of the water and surface atoms normal to the surface are calculated and compared to previous XR experiments. Favorable agreement is shown for all the force fields with respect to the position of the water atoms. Analyses such as the radial distribution functions between water and hydroxyl atoms and the average cosine of the angle between the water dipole vector and the normal of the surface are also calculated for each force field. Significant differences are found between the different force fields from such analyses, indicating differing descriptions of the structured water in the near vicinity of the surface. AIMD simulations are also performed to obtain the water and hydroxyl structure for comparison among the predictions of the three classical force fields to better understand which force field is most accurate. It is shown that ClayFF exhibits the best agreement with the AIMD simulations for water hydroxyl radial distribution functions, suggesting that ClayFF treats the hydrogen bonding more accurately.

  14. Dynamic response of CSM composite plates - simulation using material No. 58 in LS-DYNA3D

    SciTech Connect (OSTI)

    Bilkhu, S.S.; Founas, M.; Fong, W.; Agaram, V.

    1997-12-31

    The paper deals with finite element simulations of transverse impact response of plates made from continuous strand mat(CSM) glass/acrylic composite which is a potential candidate for making light weight automotive body panels. Two impact tests on the plates which result in two very different kinds of response, a drop tower test and a dart test, have been simulated using anisotropic material damage model No. 58 in LS-DYNA3D. In view of the results obtained in this study, the authors discuss the suitability of material model No. 58 for simulations of impact response in a bending environment.

  15. Hybrid Quantum Mechanics/Molecular Mechanics-Based Molecular Dynamics Simulation of Acid-Catalyzed Dehydration of Polyols in Liquid Water

    SciTech Connect (OSTI)

    Caratzoulas, Stavros; Courtney, Timothy; Vlachos, Dionisios G.

    2011-01-01

    We use the conversion of protonated glycerol to acrolein for a case study of the mechanism of acid-catalyzed dehydration of polyols in aqueous environments. We employ hybrid Quamtum Mechanics/Molecular Mechanics Molecular Dynamics (QM/MM MD) simulations with biased sampling and perform free energy calculations for the elementary steps of the reaction. We investigate the effects of solvent dynamics and in particular the role of quantum mechanical water in the dehydration mechanism. We present results supporting a mechanism that proceeds via water-mediated proton transfers and thus through an enol intermediate. We find that the first dehydration may take place by two, low-energy pathways requiring, respectively, 20.9 and 18.8 kcal/mol of activation free energy. The second dehydration requires 19.9 kcal/mol of activation free energy while for the overall reaction we compute a free energy change of -8 kcal/mol.

  16. A Flight Simulator for ATF2 - A Mechanism for International Collaboration in the Writing and Deployment of Online Beam Dynamics Algorithms

    SciTech Connect (OSTI)

    White, Glen; Molloy, Stephen; Seryi, Andrei; Schulte, Daniel; Tomas, Rogelio; Kuroda, Shigeru; Bambade, Philip; Renier, Yves; /Orsay, LAL

    2008-07-25

    The goals of ATF2 are to test a novel compact final focus optics design with local chromaticity correction intended for use in future linear colliders. The newly designed extraction line and final focus system will be used to produce a 37nm vertical waist from an extracted beam from the ATF ring of {approx}30nm vertical normalized emittance, and to stabilize it at the IP-waist to the {approx}2nm level. Static and dynamic tolerances on all accelerator components are very tight; the achievement of the ATF2 goals is reliant on the application of multiple high-level beam dynamics control algorithms to align and tune the electron beam in the extraction line and final focus system. Much algorithmic development work has been done in Japan and by colleagues in collaborating nations in North America and Europe. We describe here development work towards realizing a 'flight simulator' environment for the shared development and implementation of beam dynamics code. This software exists as a 'middle-layer' between the lower-level control systems (EPICS and V-SYSTEM) and the multiple higher-level beam dynamics modeling tools in use by the three regions (SAD, Lucretia, PLACET, MAD...).

  17. Sandia Energy - Chemical Dynamics

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

    Chemical Dynamics Home Transportation Energy Predictive Simulation of Engines Combustion Chemistry Chemical Dynamics Chemical DynamicsAshley Otero2015-10-28T02:45:37+00:00...

  18. Fish Passage though Hydropower Turbines: Simulating Blade Strike using the Discrete Element Method

    SciTech Connect (OSTI)

    Richmond, Marshall C.; Romero Gomez, Pedro DJ

    2014-12-08

    mong the hazardous hydraulic conditions affecting anadromous and resident fish during their passage though turbine flows, two are believed to cause considerable injury and mortality: collision on moving blades and decompression. Several methods are currently available to evaluate these stressors in installed turbines, i.e. using live fish or autonomous sensor devices, and in reduced-scale physical models, i.e. registering collisions from plastic beads. However, a priori estimates with computational modeling approaches applied early in the process of turbine design can facilitate the development of fish-friendly turbines. In the present study, we evaluated the frequency of blade strike and nadir pressure environment by modeling potential fish trajectories with the Discrete Element Method (DEM) applied to fish-like composite particles. In the DEM approach, particles are subjected to realistic hydraulic conditions simulated with computational fluid dynamics (CFD), and particle-structure interactions—representing fish collisions with turbine blades—are explicitly recorded and accounted for in the calculation of particle trajectories. We conducted transient CFD simulations by setting the runner in motion and allowing for better turbulence resolution, a modeling improvement over the conventional practice of simulating the system in steady state which was also done here. While both schemes yielded comparable bulk hydraulic performance, transient conditions exhibited a visual improvement in describing flow variability. We released streamtraces (steady flow solution) and DEM particles (transient solution) at the same location from where sensor fish (SF) have been released in field studies of the modeled turbine unit. The streamtrace-based results showed a better agreement with SF data than the DEM-based nadir pressures did because the former accounted for the turbulent dispersion at the intake but the latter did not. However, the DEM-based strike frequency is more representative of blade-strike probability than the steady solution is, mainly because DEM particles accounted for the full fish length, thus resolving (instead of modeling) the collision event.

  19. Simulation of Coal Ash Particle Deposition Experiments (Copyright 2011, American Chemical Society)

    SciTech Connect (OSTI)

    Ai, Weiguo; Kuhlman, John M

    2011-01-20

    Existing experimental ash particle deposition measurements from the literature have been simulated using the computational fluid dynamics (CFD) discrete phase model (DPM) Lagrangian particle tracking method and an existing ash particle deposition model based on the Johnson−Kendall−Roberts (JKR) theory, in the Fluent commercial CFD code. The experimental heating tube was developed to simulate ash temperature histories in a gasifier; ash-heating temperatures ranged from 1873 to 1573 K, spanning the ash-melting temperature. The present simulations used the realizable k−ε turbulence model to compute the gas flow field and the heat transfer to a cooled steel particle impact probe and DPM particle tracking for the particle trajectories and temperatures. A user-defined function (UDF) was developed to describe particle sticking/rebounding and particle detachment on the impinged wall surface. Expressions for the ash particle Young’s modulus in the model, E, versus the particle temperature and diameter were developed by fitting to the E values that were required to match the experimental ash sticking efficiencies from several particle size cuts and ash-heating temperatures for a Japanese bituminous coal. A UDF that implemented the developed stiffness parameter equations was then used to predict the particle sticking efficiency, impact efficiency, and capture efficiency for the entire ash-heating temperature range. Frequency histogram comparisons of adhesion and rebound behavior by particle size between model and experiments showed good agreement for each of the four ash-heating temperatures. However, to apply the present particle deposition model to other coals, a similar validation process would be necessary to develop the effective Young’s modulus versus the particle diameter and temperature correlation for each new coal.

  20. 3D CFD Electrochemical and Heat Transfer Model of an Integrated-Planar Solid Oxide Electrolysis Cells

    SciTech Connect (OSTI)

    Grant Hawkes; James E. O'Brien

    2008-10-01

    A three-dimensional computational fluid dynamics (CFD) electrochemical model has been created to model high-temperature electrolysis cell performance and steam electrolysis in a new novel integrated planar porous-tube supported solid oxide electrolysis cell (SOEC). The model is of several integrated planar cells attached to a ceramic support tube. This design is being evaluated with modeling at the Idaho National Laboratory. Mass, momentum, energy, and species conservation and transport are provided via the core features of the commercial CFD code FLUENT. A solid-oxide fuel cell (SOFC) model adds the electrochemical reactions and loss mechanisms and computation of the electric field throughout the cell. The FLUENT SOFC user-defined subroutine was modified for this work to allow for operation in the SOEC mode. Model results provide detailed profiles of temperature, Nernst potential, operating potential, activation over-potential, anode-side gas composition, cathode-side gas composition, current density and hydrogen production over a range of stack operating conditions. Mean per-cell area-specific-resistance (ASR) values decrease with increasing current density. Predicted mean outlet hydrogen and steam concentrations vary linearly with current density, as expected. Effects of variations in operating temperature, gas flow rate, cathode and anode exchange current density, and contact resistance from the base case are presented. Contour plots of local electrolyte temperature, current density, and Nernst potential indicated the effects of heat transfer, reaction cooling/heating, and change in local gas composition. Results are discussed for using this design in the electrolysis mode. Discussion of thermal neutral voltage, enthalpy of reaction, hydrogen production, cell thermal efficiency, cell electrical efficiency, and Gibbs free energy are discussed and reported herein.

  1. Validation of a Fast-Fluid-Dynamics Model for Predicting Distribution of Particles with Low Stokes Number

    SciTech Connect (OSTI)

    Zuo, Wangda; Chen, Qingyan

    2011-06-01

    To design a healthy indoor environment, it is important to study airborne particle distribution indoors. As an intermediate model between multizone models and computational fluid dynamics (CFD), a fast fluid dynamics (FFD) model can be used to provide temporal and spatial information of particle dispersion in real time. This study evaluated the accuracy of the FFD for predicting transportation of particles with low Stokes number in a duct and in a room with mixed convection. The evaluation was to compare the numerical results calculated by the FFD with the corresponding experimental data and the results obtained by the CFD. The comparison showed that the FFD could capture major pattern of particle dispersion, which is missed in models with well-mixed assumptions. Although the FFD was less accurate than the CFD partially due to its simplification in numeric schemes, it was 53 times faster than the CFD.

  2. Computational Fluid Dynamics Analysis of Flexible Duct Junction Box Design

    SciTech Connect (OSTI)

    Beach, Robert; Prahl, Duncan; Lange, Rich

    2013-12-01

    IBACOS explored the relationships between pressure and physical configurations of flexible duct junction boxes by using computational fluid dynamics (CFD) simulations to predict individual box parameters and total system pressure, thereby ensuring improved HVAC performance. Current Air Conditioning Contractors of America (ACCA) guidance (Group 11, Appendix 3, ACCA Manual D, Rutkowski 2009) allows for unconstrained variation in the number of takeoffs, box sizes, and takeoff locations. The only variables currently used in selecting an equivalent length (EL) are velocity of air in the duct and friction rate, given the first takeoff is located at least twice its diameter away from the inlet. This condition does not account for other factors impacting pressure loss across these types of fittings. For each simulation, the IBACOS team converted pressure loss within a box to an EL to compare variation in ACCA Manual D guidance to the simulated variation. IBACOS chose cases to represent flows reasonably correlating to flows typically encountered in the field and analyzed differences in total pressure due to increases in number and location of takeoffs, box dimensions, and velocity of air, and whether an entrance fitting is included. The team also calculated additional balancing losses for all cases due to discrepancies between intended outlet flows and natural flow splits created by the fitting. In certain asymmetrical cases, the balancing losses were significantly higher than symmetrical cases where the natural splits were close to the targets. Thus, IBACOS has shown additional design constraints that can ensure better system performance.

  3. Application of a New Ensemble Conserving Quantum Dynamics Simulation Algorithm to Liquid para-Hydrogen and ortho-Deuterium

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

    Smith, Kyle K.G.; Poulsen, Jens Aage; Nyman, Gunnar; Cunsolo, Alessandro; Rossky, Peter J.

    2015-06-30

    Here, we apply the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method developed in our previous work [Smith et al., J. Chem. Phys. 142, 244112 (2015)] for the determination of the dynamic structure factor of liquid para-hydrogen and ortho-deuterium at state points of (T = 20.0 K, n = 21.24 nm-3) and (T = 23.0 K, n = 24.61 nm-3), respectively. When applied to this challenging system, it is shown that this new FK-QCW method consistently reproduces the experimental dynamic structure factor reported by Smith et al. [J. Chem. Phys. 140, 034501 (2014)] for all momentum transfers considered. Moreover, this shows that FK-QCWmore » provides a substantial improvement over the Feynman-Kleinert linearized path-integral method, in which purely classical dynamics are used. Furthermore, for small momentum transfers, it is shown that FK-QCW provides nearly the same results as ring-polymer molecular dynamics (RPMD), thus suggesting that FK-QCW provides a potentially more appealing algorithm than RPMD since it is not formally limited to correlation functions involving linear operators.« less

  4. Molecular dynamics simulations and thermochemistry of reactive ion etching of silicon by chlorine, chlorine dimer, bromine, and bromine dimer cations

    SciTech Connect (OSTI)

    Valone, S.M.; Hanson, D.E.; Kress, J.D.

    1998-05-08

    Simulations of Cl plasma etch of Si surfaces with MD techniques agree reasonably well with the available experimental information on yields and surface morphologies. This information has been supplied to a Monte Carlo etch profile resulting in substantial agreement with comparable inputs provided through controlled experiments. To the extent that more recent measurements of etch rates are more reliable than older ones, preliminary MD simulations using bond-order corrections to the atomic interactions between neighboring Si atoms on the surface improves agreement with experiment through an increase in etch rate and improved agreement with XPS measurements of surface stoichiometry. Thermochemical and geometric analysis of small Si-Br molecules is consistent with the current notions of the effects of including brominated species in etchant gases.

  5. Thermal transport in UO2 with defects and fission products by molecular dynamics simulations

    SciTech Connect (OSTI)

    Liu, Xiang-Yang; Cooper, Michael William Donald; Mcclellan, Kenneth James; Lashley, Jason Charles; Byler, Darrin David; Stanek, Christopher Richard; Andersson, Anders David Ragnar

    2015-10-14

    The importance of the thermal transport in nuclear fuel has motivated a wide range of experimental and modelling studies. In this report, the reduction of thermal transport in UO2 due to defects and fission products has been investigated using non-equilibrium MD simulations, with two sets of empirical potentials for studying the degregation of UO2 thermal conductivity including a Buckingham type interatomic potential and a recently developed EAM type interatomic potential. Additional parameters for U5+ and Zr4+ in UO2 have been developed for the EAM potential. The thermal conductivity results from MD simulations are then corrected for the spin-phonon scattering through Callaway model formulations. To validate the modelling results, comparison was made with experimental measurements on single crystal hyper-stoichiometric UO2+x samples.

  6. Using EnergyPlus to Simulate the Dynamic Response of a Residential Building to Advanced Cooling Strategies: Preprint

    SciTech Connect (OSTI)

    Booten, C.; Tabares-Velasco, P. C.

    2012-08-01

    This study demonstrates the ability of EnergyPlus to accurately model complex cooling strategies in a real home with a goal of shifting energy use off peak and realizing energy savings. The house was retrofitted through the Sacramento Municipal Utility District's (SMUD) deep energy retrofit demonstration program; field tests were operated by the National Renewable Energy Laboratory (NREL). The experimental data were collected as part of a larger study and are used here to validate simulation predictions.

  7. Comparison of CFD Natural Convection and Conduction-only Models for Heat

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

    Transfer in the Yucca Mountain Project Drifts (Technical Report) | SciTech Connect Comparison of CFD Natural Convection and Conduction-only Models for Heat Transfer in the Yucca Mountain Project Drifts Citation Details In-Document Search Title: Comparison of CFD Natural Convection and Conduction-only Models for Heat Transfer in the Yucca Mountain Project Drifts × You are accessing a document from the Department of Energy's (DOE) SciTech Connect. This site is a product of DOE's Office of

  8. L3:THM.CFD.P5.03 Mark Christon LANL

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

    3 Mark Christon LANL Completed: 10/03/2012 CASL-U-2012-0163-000 Sensitivity, Verification, and Validation Studies of STAR-CD, STAR-CCM+, and Nphase CFD Boiling Models Isaac M. Asher ∗ , Timothy J. Drzewiecki † , Timothy P. Grunloh ‡ , Victor E. Petrov § , Krzysztof J. Fidkowski ¶ , Annalisa Manera , September 29, 2012 CASL Milestone L3-THM-CFD-P5-03 ∗ Graduate Student, Department of Aerospace Engineering, University of Michigan † Graduate Student, Department of Nuclear Engineering

  9. Adapting SAFT-? perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

    SciTech Connect (OSTI)

    Ghobadi, Ahmadreza F.; Elliott, J. Richard

    2014-07-14

    In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-? WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-? refers to the particular form of “statistical associating fluid theory” that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A new chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH{sub 2} and CH{sub 3} and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ?2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ?1% from simulation data while the theory reproduces the excess accumulation of ethane at the interface.

  10. Simulating coarse-scale vegetation dynamics using the Columbia River Basin succession model-crbsum. Forest Service general technical report

    SciTech Connect (OSTI)

    Keane, R.E.; Long, D.G.; Menakis, J.P.; Hann, W.J.; Bevins, C.D.

    1996-10-01

    The paper details the landscape succession model developed for the coarse-scale assessment called CRBSUM (Columbia River Basin SUccession Model) and presents some general results of the application of this model to the entire basin. CRBSUM was used to predict future landscape characteristics to evaluate management alternatives for both mid-and coarse-scale efforts. A test and sensitivity analysis of CRBSUM is also presented. This paper was written as a users guide for those who wish to run the model and interprete results, and its was also written as documentation for some results of the Interior Columbia River Basin simulation effort.

  11. Molecular dynamics simulation of radiation damage in CaCd{sub 6} quasicrystal cubic approximant up to 10 keV

    SciTech Connect (OSTI)

    Chen, P. H.; Avchachov, K.; Nordlund, K.; Pussi, K.

    2013-06-21

    Due to the peculiar nature of the atomic order in quasicrystals, examining phase transitions in this class of materials is of particular interest. Energetic particle irradiation can provide a way to modify the structure locally in a quasicrystal. To examine irradiation-induced phase transitions in quasicrystals on the atomic scale, we have carried out molecular dynamics simulations of collision cascades in CaCd{sub 6} quasicrystal cubic approximant with energies up to 10 keV at 0 and 300 K. The results show that the threshold energies depend surprisingly strongly on the local coordination environments. The energy dependence of stable defect formation exhibits a power-law dependence on cascade energy, and surviving defects are dominated by Cd interstitials and vacancies. Only a modest effect of temperature is observed on defect survival, while irradiation temperature increases lead to a slight increase in the average size of both vacancy clusters and interstitial clusters.

  12. A reduced order modeling approach to represent subgrid-scale hydrological dynamics for regional- and climate-scale land-surface simulations: application in a polygonal tundra landscape

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

    Pau, G. S. H.; Bisht, G.; Riley, W. J.

    2014-04-04

    Existing land surface models (LSMs) describe physical and biological processes that occur over a wide range of spatial and temporal scales. For example, biogeochemical and hydrological processes responsible for carbon (CO2, CH4) exchanges with the atmosphere range from molecular scale (pore-scale O2 consumption) to tens of kilometer scale (vegetation distribution, river networks). Additionally, many processes within LSMs are nonlinearly coupled (e.g., methane production and soil moisture dynamics), and therefore simple linear upscaling techniques can result in large prediction error. In this paper we applied a particular reduced-order modeling (ROM) technique known as "Proper Orthogonal Decomposition mapping method" that reconstructs temporally-resolvedmore »fine-resolution solutions based on coarse-resolution solutions. We applied this technique to four study sites in a polygonal tundra landscape near Barrow, Alaska. Coupled surface-subsurface isothermal simulations were performed for summer months (June–September) at fine (0.25 m) and coarse (8 m) horizontal resolutions. We used simulation results from three summer seasons (1998–2000) to build ROMs of the 4-D soil moisture field for the four study sites individually (single-site) and aggregated (multi-site). The results indicate that the ROM produced a significant computational speedup (> 103) with very small relative approximation error (« less

  13. Does fluoride disrupt hydrogen bond network in cationic lipid bilayer? Time-dependent fluorescence shift of Laurdan and molecular dynamics simulations

    SciTech Connect (OSTI)

    Pokorna, Sarka; Jurkiewicz, Piotr; Hof, Martin; Vazdar, Mario; Cwiklik, Lukasz; Jungwirth, Pavel

    2014-12-14

    Time-dependent fluorescence shift (TDFS) of Laurdan embedded in phospholipid bilayers reports on hydration and mobility of the phospholipid acylgroups. Exchange of H{sub 2}O with D{sub 2}O prolongs the lifetime of lipid-water and lipid-water-lipid interactions, which is reflected in a significantly slower TDFS kinetics. Combining TDFS measurements in H{sub 2}O and D{sub 2}O hydrated bilayers with atomistic molecular dynamics (MD) simulations provides a unique tool for characterization of the hydrogen bonding at the acylgroup level of lipid bilayers. In this work, we use this approach to study the influence of fluoride anions on the properties of cationic bilayers composed of trimethylammonium-propane (DOTAP). The results obtained for DOTAP are confronted with those for neutral phosphatidylcholine (DOPC) bilayers. Both in DOTAP and DOPC H{sub 2}O/D{sub 2}O exchange prolongs hydrogen-bonding lifetime and does not disturb bilayer structure. These results are confirmed by MD simulations. TDFS experiments show, however, that for DOTAP this effect is cancelled in the presence of fluoride ions. We interpret these results as evidence that strongly hydrated fluoride is able to steal water molecules that bridge lipid carbonyls. Consequently, when attracted to DOTAP bilayer, fluoride disrupts the local hydrogen-bonding network, and the differences in TDFS kinetics between H{sub 2}O and D{sub 2}O hydrated bilayers are no longer observed. A distinct behavior of fluoride is also evidenced by MD simulations, which show different lipid-ion binding for Cl{sup ?} and F{sup ?}.

  14. A reduced-order modeling approach to represent subgrid-scale hydrological dynamics for land-surface simulations: application in a polygonal tundra landscape

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

    Pau, G. S. H.; Bisht, G.; Riley, W. J.

    2014-09-17

    Existing land surface models (LSMs) describe physical and biological processes that occur over a wide range of spatial and temporal scales. For example, biogeochemical and hydrological processes responsible for carbon (CO2, CH4) exchanges with the atmosphere range from the molecular scale (pore-scale O2 consumption) to tens of kilometers (vegetation distribution, river networks). Additionally, many processes within LSMs are nonlinearly coupled (e.g., methane production and soil moisture dynamics), and therefore simple linear upscaling techniques can result in large prediction error. In this paper we applied a reduced-order modeling (ROM) technique known as "proper orthogonal decomposition mapping method" that reconstructs temporally resolvedmore » fine-resolution solutions based on coarse-resolution solutions. We developed four different methods and applied them to four study sites in a polygonal tundra landscape near Barrow, Alaska. Coupled surface–subsurface isothermal simulations were performed for summer months (June–September) at fine (0.25 m) and coarse (8 m) horizontal resolutions. We used simulation results from three summer seasons (1998–2000) to build ROMs of the 4-D soil moisture field for the study sites individually (single-site) and aggregated (multi-site). The results indicate that the ROM produced a significant computational speedup (> 103) with very small relative approximation error (< 0.1%) for 2 validation years not used in training the ROM. We also demonstrate that our approach: (1) efficiently corrects for coarse-resolution model bias and (2) can be used for polygonal tundra sites not included in the training data set with relatively good accuracy (< 1.7% relative error), thereby allowing for the possibility of applying these ROMs across a much larger landscape. By coupling the ROMs constructed at different scales together hierarchically, this method has the potential to efficiently increase the resolution of land models for coupled climate simulations to spatial scales consistent with mechanistic physical process representation.« less

  15. Data Collection Methods for Validation of Advanced Multi-Resolution Fast Reactor Simulations

    SciTech Connect (OSTI)

    Tokuhiro, Akiro; Ruggles, Art; Pointer, David

    2015-01-22

    In pool-type Sodium Fast Reactors (SFR) the regions most susceptible to thermal striping are the upper instrumentation structure (UIS) and the intermediate heat exchanger (IHX). This project experimentally and computationally (CFD) investigated the thermal mixing in the region exiting the reactor core to the UIS. The thermal mixing phenomenon was simulated using two vertical jets at different velocities and temperatures as prototypic of two adjacent channels out of the core. Thermal jet mixing of anticipated flows at different temperatures and velocities were investigated. Velocity profiles are measured throughout the flow region using Ultrasonic Doppler Velocimetry (UDV), and temperatures along the geometric centerline between the jets were recorded using a thermocouple array. CFD simulations, using COMSOL, were used to initially understand the flow, then to design the experimental apparatus and finally to compare simulation results and measurements characterizing the flows. The experimental results and CFD simulations show that the flow field is characterized into three regions with respective transitions, namely, convective mixing, (flow direction) transitional, and post-mixing. Both experiments and CFD simulations support this observation. For the anticipated SFR conditions the flow is momentum dominated and thus thermal mixing is limited due to the short flow length associated from the exit of the core to the bottom of the UIS. This means that there will be thermal striping at any surface where poorly mixed streams impinge; rather unless lateral mixing is ‘actively promoted out of the core, thermal striping will prevail. Furthermore we note that CFD can be considered a ‘separate effects (computational) test’ and is recommended as part of any integral analysis. To this effect, poorly mixed streams then have potential impact on the rest of the SFR design and scaling, especially placement of internal components, such as the IHX that may see poorly mixed streams. Finally, due to lack or infrastructural support for carrying out sodium experiments, only water experiments and CFD studies were realized in, an otherwise sodium approved facility.

  16. Code Verification of the HIGRAD Computational Fluid Dynamics Solver

    SciTech Connect (OSTI)

    Van Buren, Kendra L.; Canfield, Jesse M.; Hemez, Francois M.; Sauer, Jeremy A.

    2012-05-04

    The purpose of this report is to outline code and solution verification activities applied to HIGRAD, a Computational Fluid Dynamics (CFD) solver of the compressible Navier-Stokes equations developed at the Los Alamos National Laboratory, and used to simulate various phenomena such as the propagation of wildfires and atmospheric hydrodynamics. Code verification efforts, as described in this report, are an important first step to establish the credibility of numerical simulations. They provide evidence that the mathematical formulation is properly implemented without significant mistakes that would adversely impact the application of interest. Highly accurate analytical solutions are derived for four code verification test problems that exercise different aspects of the code. These test problems are referred to as: (i) the quiet start, (ii) the passive advection, (iii) the passive diffusion, and (iv) the piston-like problem. These problems are simulated using HIGRAD with different levels of mesh discretization and the numerical solutions are compared to their analytical counterparts. In addition, the rates of convergence are estimated to verify the numerical performance of the solver. The first three test problems produce numerical approximations as expected. The fourth test problem (piston-like) indicates the extent to which the code is able to simulate a 'mild' discontinuity, which is a condition that would typically be better handled by a Lagrangian formulation. The current investigation concludes that the numerical implementation of the solver performs as expected. The quality of solutions is sufficient to provide credible simulations of fluid flows around wind turbines. The main caveat associated to these findings is the low coverage provided by these four problems, and somewhat limited verification activities. A more comprehensive evaluation of HIGRAD may be beneficial for future studies.

  17. A direct numerical simulation-based investigation and modeling of pressure Hessian effects on compressible velocity gradient dynamics

    SciTech Connect (OSTI)

    Danish, Mohammad Suman, Sawan Srinivasan, Balaji

    2014-12-15

    The pressure Hessian tensor plays a key role in shaping the behavior of the velocity gradient tensor, and in turn, that of many incumbent non-linear processes in a turbulent flow field. In compressible flows, the role of pressure Hessian is even more important because it represents the level of fluid-thermodynamic coupling existing in the flow field. In this work, we first perform a direct numerical simulation-based study to clearly identify, isolate, and understand various important inviscid mechanisms that govern the evolution of the pressure Hessian tensor in compressible turbulence. The ensuing understanding is then employed to introduce major improvements to the existing Lagrangian model of the pressure Hessian tensor (the enhanced Homogenized Euler equation or EHEE) in terms of (i) non-symmetric, non-isentropic effects and (ii) improved representation of the anisotropic portion of the pressure Hessian tensor. Finally, we evaluate the new model extensively by comparing the new model results against known turbulence behavior over a range of Reynolds and Mach numbers. Indeed, the new model shows much improved performance as compared to the EHEE model.

  18. Interactions of aqueous amino acids and proteins with the (110) surface of ZnS in molecular dynamics simulations

    SciTech Connect (OSTI)

    Nawrocki, Grzegorz; Cieplak, Marek

    2014-03-07

    The growing usage of nanoparticles of zinc sulfide as quantum dots and biosensors calls for a theoretical assessment of interactions of ZnS with biomolecules. We employ the molecular-dynamics-based umbrella sampling method to determine potentials of mean force for 20 single amino acids near the ZnS (110) surface in aqueous solutions. We find that five amino acids do not bind at all and the binding energy of the remaining amino acids does not exceed 4.3 kJ/mol. Such energies are comparable to those found for ZnO (and to hydrogen bonds in proteins) but the nature of the specificity is different. Cysteine can bind with ZnS in a covalent way, e.g., by forming the disulfide bond with S in the solid. If this effect is included within a model incorporating the Morse potential, then the potential well becomes much deeper—the binding energy is close to 98 kJ/mol. We then consider tryptophan cage, a protein of 20 residues, and characterize its events of adsorption to ZnS. We demonstrate the relevance of interactions between the amino acids in the selection of optimal adsorbed conformations and recognize the key role of cysteine in generation of lasting adsorption. We show that ZnS is more hydrophobic than ZnO and that the density profile of water is quite different than that forming near ZnO—it has only a minor articulation into layers. Furthermore, the first layer of water is disordered and mobile.

  19. APPLICATIONS OF CFD METHOD TO GAS MIXING ANALYSIS IN A LARGE-SCALED TANK

    SciTech Connect (OSTI)

    Lee, S; Richard Dimenna, R

    2007-03-19

    The computational fluid dynamics (CFD) modeling technique was applied to the estimation of maximum benzene concentration for the vapor space inside a large-scaled and high-level radioactive waste tank at Savannah River site (SRS). The objective of the work was to perform the calculations for the benzene mixing behavior in the vapor space of Tank 48 and its impact on the local concentration of benzene. The calculations were used to evaluate the degree to which purge air mixes with benzene evolving from the liquid surface and its ability to prevent an unacceptable concentration of benzene from forming. The analysis was focused on changing the tank operating conditions to establish internal recirculation and changing the benzene evolution rate from the liquid surface. The model used a three-dimensional momentum coupled with multi-species transport. The calculations included potential operating conditions for air inlet and exhaust flows, recirculation flow rate, and benzene evolution rate with prototypic tank geometry. The flow conditions are assumed to be fully turbulent since Reynolds numbers for typical operating conditions are in the range of 20,000 to 70,000 based on the inlet conditions of the air purge system. A standard two-equation turbulence model was used. The modeling results for the typical gas mixing problems available in the literature were compared and verified through comparisons with the test results. The benchmarking results showed that the predictions are in good agreement with the analytical solutions and literature data. Additional sensitivity calculations included a reduced benzene evolution rate, reduced air inlet and exhaust flow, and forced internal recirculation. The modeling results showed that the vapor space was fairly well mixed and that benzene concentrations were relatively low when forced recirculation and 72 cfm ventilation air through the tank boundary were imposed. For the same 72 cfm air inlet flow but without forced recirculation, the heavier benzene gas was stratified. The results demonstrated that benzene concentrations were relatively low for typical operating configurations and conditions. Detailed results and the cases considered in the calculations will be discussed here.

  20. Atomistic Time-Domain Simulations of Light-Harvesting and Charge-Transfer Dynamics in Novel Nanoscale Materials for Solar Hydrogen Production.

    SciTech Connect (OSTI)

    Prezhdo, Oleg V.

    2012-03-22

    Funded by the DOE grant (i) we continued to study and analyze the atomistic detail of the electron transfer (ET) across the chromophore-TiO2 interface in Gratzel cell systems for solar hydrogen production. (ii) We extensively investigated the nature of photoexcited states and excited state dynamics in semiconductor quantum dots (QD) designed for photovoltaic applications. (iii) We continued a newly initiated research direction focusing on excited state properties and electron-phonon interactions in nanoscale carbon materials. Over the past year, the results of the DOE funded research were summarized in 3 review articles. 12 original manuscripts were written. The research results were reported in 28 invited talks at conferences and university seminars. 20 invitations were accepted for talks in the near future. 2 symposia at national and international meetings have being organized this year on topics closely related to the DOE funded project, and 2 more symposia have been planned for the near future. We summarized the insights into photoinduced dynamics of semiconductor QDs, obtained from our time-domain ab initio studies. QDs exhibit both molecular and bulk properties. Unlike either bulk or molecular materials, QD properties can be modified continuously by changing QD shape and size. However, the chemical and physical properties of molecular and bulk materials often contradict each other, which can lead to differing viewpoints about the behavior of QDs. For example, the molecular view suggests strong electron-hole and charge-phonon interactions, as well as slow energy relaxation due to mismatch between electronic energy gaps and phonon frequencies. In contrast, the bulk view advocates that the kinetic energy of quantum confinement is greater than electron-hole interactions, that charge-phonon coupling is weak, and that the relaxation through quasi-continuous bands is rapid. By synthesizing the bulk and molecular viewpoints, we clarified the controversies and provided a unified atomistic picture of the nature and dynamics of photoexcited states in semiconductor QDs. We also summarized our recent findings about the photoinduced electron dynamics at the chromophore-semiconductor interfaces from a time-domain ab initio perspective. The interface provides the foundation for a new, promising type of solar cell and presents a fundamentally important case study for several fields, including photo-, electro- and analytical chemistries, molecular electronics, and photography. Further, the interface offers a classic example of an interaction between an organic molecular species and an inorganic bulk material. Scientists employ different concepts and terminologies to describe molecular and solid states of matter, and these differences make it difficult to describe the interface with a single model. At the basic atomistic level of description, however, this challenge can be largely overcome. Recent advances in non-adiabatic molecular dynamics and time-domain density functional theory have created a unique opportunity for simulating the ultrafast, photoinduced processes on a computer very similar to the way that they occur in nature. These state-of-the-art theoretical tools offered a comprehensive picture of a variety of electron transfer processes that occur at the interface, including electron injection from the chromophore to the semiconductor, electron relaxation and delocalization inside the semiconductor, back-transfer of the electron to the chromophore and to the electrolyte, and regeneration of the neutral chromophore by the electrolyte. The ab initio time-domain modeling is particularly valuable for understanding these dynamic features of the ultrafast electron transfer processes, which cannot be represented by a simple rate description. We demonstrated using symmetry adapted cluster theory with configuration interaction (SAC-CI) that charging of small PbSe nanocrystals (NCs) greatly modifies their electronic states and optical excitations. Conduction and valence band transitions that are not available in neutral NCs dominate

  1. Three-Dimensional CFD FLYGT Mixer Model and Results

    SciTech Connect (OSTI)

    Lee, S. Y.

    2002-04-16

    The main objectives of the present work are to examine detailed flow performance of the Tank 19 FLYGT mixer improved by the previous work, to conduct sensitivity analysis for a wide range of possible boundary conditions, and to investigate transient flow behavior and loading of the FLYGT mixer. For the present study, a flow simulation method is developed to calculate the flow around a marine-type propeller configuration of the FLYGT mixer.

  2. Protein Dynamics and Biocatalysis

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

    biocatalysis.gif A model of the Michaelis complex for the TEM-1penicillin system from molecular dynamics simulations. Investigators: P. A. Bash, Northwestern University Medical...

  3. INVESTIGATION OF A DYNAMIC POWER LINE RATING CONCEPT FOR IMPROVED WIND ENERGY INTEGRATION OVER COMPLEX TERRAIN

    SciTech Connect (OSTI)

    Jake P. Gentle; Kurt S Myers; Tyler B Phillips; Inanc Senocak; Phil Anderson

    2014-08-01

    Dynamic Line Rating (DLR) is a smart grid technology that allows the rating of power line to be based on real-time conductor temperature dependent on local weather conditions. In current practice overhead power lines are generally given a conservative rating based on worst case weather conditions. Using historical weather data collected over a test bed area, we demonstrate there is often additional transmission capacity not being utilized with the current static rating practice. We investigate a new dynamic line rating methodology using computational fluid dynamics (CFD) to determine wind conditions along transmission lines at dense intervals. Simulated results are used to determine conductor temperature by calculating the transient thermal response of the conductor under variable environmental conditions. In calculating the conductor temperature, we use both a calculation with steady-state assumption and a transient calculation. Under low wind conditions, steady-state assumption predicts higher conductor temperatures that could lead to curtailments, whereas transient calculations produce conductor temperatures that are significantly lower, implying the availability of additional transmission capacity.

  4. L3:THM.CLS.P7.09 Advancements on Wall Boiling Modeling in CFD: Leveraging

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

    9 Advancements on Wall Boiling Modeling in CFD: Leveraging New Understanding from MIT Flow Boiling Facility Lindsey Gilman, Emilio Baglietto MIT Completed: August 30, 2013 CASL-8-2013-0185-000 ADVANCEMENTS ON WALL BOILING MODELING IN CFD: LEVERAGING NEW UNDERSTANDING FROM MIT FLOW BOILING FACILITY Lindsey Gilman, Emilio Baglietto August 30, 2013 (Rev. 0) Massachusetts Institute of Technology Cambridge, MA, USA August 2013 CASL-U-2013-0185-000 EXECUTIVE SUMMARY This milestone introduces advanced

  5. Quantitative in-situ scanning electron microscope pull-out experiments and molecular dynamics simulations of carbon nanotubes embedded in palladium

    SciTech Connect (OSTI)

    Hartmann, S., E-mail: steffen.hartmann@etit.tu-chemnitz.de; Blaudeck, T.; Hermann, S.; Wunderle, B. [Technische Universität Chemnitz, Reichenhainer Str. 70, 09126 Chemnitz (Germany); Hölck, O. [Technische Universität Chemnitz, Reichenhainer Str. 70, 09126 Chemnitz (Germany); Fraunhofer IZM Berlin, Gustav-Meyer-Allee 25, 13355 Berlin (Germany); Schulz, S. E.; Gessner, T. [Technische Universität Chemnitz, Reichenhainer Str. 70, 09126 Chemnitz (Germany); Fraunhofer ENAS Chemnitz, Technologie-Campus 3, 09126 Chemnitz (Germany)

    2014-04-14

    In this paper, we present our results of experimental and numerical pull-out tests on carbon nanotubes (CNTs) embedded in palladium. We prepared simple specimens by employing standard silicon wafers, physical vapor deposition of palladium and deposition of CNTs with a simple drop coating technique. An AFM cantilever with known stiffness connected to a nanomanipulation system was utilized inside a scanning electron microscope (SEM) as a force sensor to determine forces acting on a CNT during the pull-out process. SEM-images of the cantilever attached to a CNT have been evaluated for subsequent displacement steps with greyscale correlation to determine the cantilever deflection. We compare the experimentally obtained pull-out forces with values of numerical investigations by means of molecular dynamics and give interpretations for deviations according to material impurities or defects and their influence on the pull-out data. We find a very good agreement of force data from simulation and experiment, which is 17 nN and in the range of 10–61 nN, respectively. Our findings contribute to the ongoing research of the mechanical characterization of CNT-metal interfaces. This is of significant interest for the design of future mechanical sensors utilizing the intrinsic piezoresistive effect of CNTs or other future devices incorporating CNT-metal interfaces.

  6. The thermal conductivity of mixed fuel UxPu1-xO2: molecular dynamics simulations

    SciTech Connect (OSTI)

    Liu, Xiang-Yang; Cooper, Michael William Donald; Stanek, Christopher Richard; Andersson, Anders David Ragnar

    2015-10-16

    Mixed oxides (MOX), in the context of nuclear fuels, are a mixture of the oxides of heavy actinide elements such as uranium, plutonium and thorium. The interest in the UO2-PuO2 system arises from the fact that these oxides are used both in fast breeder reactors (FBRs) as well as in pressurized water reactors (PWRs). The thermal conductivity of UO2 fuel is an important material property that affects fuel performance since it is the key parameter determining the temperature distribution in the fuel, thus governing, e.g., dimensional changes due to thermal expansion, fission gas release rates, etc. For this reason it is important to understand the thermal conductivity of MOX fuel and how it differs from UO2. Here, molecular dynamics (MD) simulations are carried out to determine quantitatively, the effect of mixing on the thermal conductivity of UxPu1-xO2, as a function of PuO2 concentrations, for a range of temperatures, 300 – 1500 K. The results will be used to develop enhanced continuum thermal conductivity models for MARMOT and BISON by INL. These models express the thermal conductivity as a function of microstructure state-variables, thus enabling thermal conductivity models with closer connection to the physical state of the fuel.

  7. Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses

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

    Huang, Yuxiang; Huang, Li; Wang, C. Z.; Kramer, M. J.; Ho, K. M.

    2016-02-01

    In this study, comparative analysis between Zr-rich Zr50Cu45Al5 and Cu-rich Cu50Zr45Al5 metallic glasses (MGs) is extensively performed to locate the key structural motifs accounting for their difference of glass forming ability. Here we adopt ab initio molecular dynamics simulations to investigate the local atomic structures of Zr50Cu45Al5 and Cu50Zr45Al5 MGs. A high content of icosahedral-related (full and distorted) orders was found in both samples, while in the Zr-rich MG full icosahedrons <0,0,12,0> is dominant, and in the Cu-rich one the distorted icosahedral orders, especially <0,2,8,2> and <0,2,8,1>, are prominent. And the <0,2,8,2> polyhedra in Cu50Zr45Al5 MG mainly originate from Al-centeredmore » clusters, while the <0,0,12,0> in Zr50Cu45Al5 derives from both Cu-centered clusters and Al-centered clusters. These difference may be ascribed to the atomic size difference and chemical property between Cu and Zr atoms. The relatively large size of Zr and large negative heat of mixing between Zr and Al atoms, enhancing the packing density and stability of metallic glass system, may be responsible for the higher glass forming ability of Zr50Cu45Al5.« less

  8. Investigating Aeroelastic Performance of Multi-Mega Watt Wind Turbine Rotors Using CFD

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

    Investigating Aeroelastic Performance of Multi-MegaWatt Wind Turbine Rotors Using CFD David A. Corson 1 Altair Engineering, Inc., Clifton Park, NY, 12065 D. Todd Griffith 2 Sandia National Laboratories, Albuquerque, NM, 87185 Tom Ashwill 3 Sandia National Laboratories, Albuquerque, NM, 87185 Farzin Shakib 4 Altair Engineering, Inc., Mountain View, CA, 94043 Recent trends in wind power technology are focusing on increasing power output through an increase in rotor diameter. As the rotor diameter

  9. CFD study of natural convection mixing in a steam generator mock-up: Comparison between full geometry and porous media approaches

    SciTech Connect (OSTI)

    Dehbi, A.; Badreddine, H.

    2012-07-01

    In CFD simulations of flow mixing in a steam generator (SG) during natural circulation, one is faced with the problem of representing the thousands of SG U-tubes. Typically simplifications are made to render the problem computationally tractable. In particular, one or a number of tubes are lumped in one volume which is treated as a single porous medium. This approach dramatically reduces the computational size of the problem and hence simulation time. In this work, we endeavor to investigate the adequacy of this approach by performing two separate simulations of flow in a mock-up with 262 U-tubes, i.e. one in which the porous media model is used for the tube bundle, and another in which the full geometry is represented. In both simulations, the Reynolds Stress (RMS) model of turbulence is used. We show that in steady state conditions, the porous media treatment yields results which are comparable to those of the full geometry representation (temperature distribution, recirculation ratio, hot plume spread, etc). Hence, the porous media approach can be extended with a good degree of confidence to the full scale SG. (authors)

  10. Numerical Investigation of Vertical Plunging Jet Using a Hybrid Multifluid–VOF Multiphase CFD Solver

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

    Shonibare, Olabanji Y.; Wardle, Kent E.

    2015-01-01

    A novel hybrid multiphase flow solver has been used to conduct simulations of a vertical plunging liquid jet. This solver combines a multifluid methodology with selective interface sharpening to enable simulation of both the initial jet impingement and the long-time entrained bubble plume phenomena. Models are implemented for variable bubble size capturing and dynamic switching of interface sharpened regions to capture transitions between the initially fully segregated flow types into the dispersed bubbly flow regime. It was found that the solver was able to capture the salient features of the flow phenomena under study and areas for quantitative improvement havemore » been explored and identified. In particular, a population balance approach is employed and detailed calibration of the underlying models with experimental data is required to enable quantitative prediction of bubble size and distribution to capture the transition between segregated and dispersed flow types with greater fidelity.« less

  11. Enlisting CFD to fight hammer shock in jets

    SciTech Connect (OSTI)

    Miller, D.N.; Hamstra, J.W.

    1997-03-01

    This article describes how computational fluid dynamics can predict inlet hammer-shock loads for advanced tactical aircraft, a complex and costly task that has left existing methods grounded. The current strategy for tactical-aircraft development is directed toward reducing life-cycle cost with little or no compromise to aircraft performance. This strategy may be extended down to the component level, where the goal of future engine-inlet designs is to maintain aeroperformance and survivability while structural weight is reduced, thereby lowering costs. To address these goals, new design methods must evolve to minimize weight yet maintain necessary margins of structural safety. The ultimate loads for inlet structures are set by the peak pressures associated with hammer shocks induced by engine surge. Existing techniques for predicting peak pressure load are based on an empirical approach using flight-test data from F-111 jets, and have proven adequate for the F-016 normal-shock inlet (NSI). Current inlet designs differ significantly, however, featuring serpentine inlet ducts, swept aperture shapes, and composite structural materials. Consequently, a new approach is required to predict inlet hammer-shock loads for advanced inlets.

  12. A COMPUTATIONAL WORKBENCH ENVIRONMENT FOR VIRTUAL POWER PLANT SIMULATION

    SciTech Connect (OSTI)

    Mike Bockelie; Dave Swensen; Martin Denison; Connie Senior; Adel Sarofim; Bene Risio

    2002-07-28

    This is the seventh Quarterly Technical Report for DOE Cooperative Agreement No.: DE-FC26-00NT41047. The goal of the project is to develop and demonstrate a computational workbench for simulating the performance of Vision 21 Power Plant Systems. Within the last quarter, good progress has been made on the development of the IGCC workbench. A series of parametric CFD simulations for single stage and two stage generic gasifier configurations have been performed. An advanced flowing slag model has been implemented into the CFD based gasifier model. A literature review has been performed on published gasification kinetics. Reactor models have been developed and implemented into the workbench for the majority of the heat exchangers, gas clean up system and power generation system for the Vision 21 reference configuration. Modifications to the software infrastructure of the workbench have been commenced to allow interfacing to the workbench reactor models that utilize the CAPE{_}Open software interface protocol.

  13. On the application of computational fluid dynamics codes for liquefied natural gas dispersion.

    SciTech Connect (OSTI)

    Luketa-Hanlin, Anay Josephine; Koopman, Ronald P.; Ermak, Donald

    2006-02-01

    Computational fluid dynamics (CFD) codes are increasingly being used in the liquefied natural gas (LNG) industry to predict natural gas dispersion distances. This paper addresses several issues regarding the use of CFD for LNG dispersion such as specification of the domain, grid, boundary and initial conditions. A description of the k-{var_epsilon} model is presented, along with modifications required for atmospheric flows. Validation issues pertaining to the experimental data from the Burro, Coyote, and Falcon series of LNG dispersion experiments are also discussed. A description of the atmosphere is provided as well as discussion on the inclusion of the Coriolis force to model very large LNG spills.

  14. Application of biological design criteria and computational fluid dynamics to investigate fish survival in Kaplan turbines

    SciTech Connect (OSTI)

    Garrison, Laura A.; Fisher, Jr., Richard K.; Sale, Michael J.; Cada, Glenn

    2002-07-01

    One of the contributing factors to fish injury in a turbine environment is shear stress. This paper presents the use of computational fluid dynamics (CFD) to display and quantify areas of elevated shear stress in the Wanapum Kaplan turbine operating at four different flow conditions over its operating range. CFD observations will be compared to field test observations at the same four flow conditions. Methods developed here could be used to facilitate the design of turbines and related water passages with lower risks of fish injury.

  15. Internal air flow analysis of a bladeless micro aerial vehicle hemisphere body using computational fluid dynamic

    SciTech Connect (OSTI)

    Othman, M. N. K. E-mail: zuradzman@unimap.edu.my E-mail: khairunizam@unimap.edu.my E-mail: s.yaacob@unimap.edu.my E-mail: abadal@unimap.edu.my; Zuradzman, M. Razlan E-mail: zuradzman@unimap.edu.my E-mail: khairunizam@unimap.edu.my E-mail: s.yaacob@unimap.edu.my E-mail: abadal@unimap.edu.my; Hazry, D. E-mail: zuradzman@unimap.edu.my E-mail: khairunizam@unimap.edu.my E-mail: s.yaacob@unimap.edu.my E-mail: abadal@unimap.edu.my; Khairunizam, Wan E-mail: zuradzman@unimap.edu.my E-mail: khairunizam@unimap.edu.my E-mail: s.yaacob@unimap.edu.my E-mail: abadal@unimap.edu.my; Shahriman, A. B. E-mail: zuradzman@unimap.edu.my E-mail: khairunizam@unimap.edu.my E-mail: s.yaacob@unimap.edu.my E-mail: abadal@unimap.edu.my; Yaacob, S. E-mail: zuradzman@unimap.edu.my E-mail: khairunizam@unimap.edu.my E-mail: s.yaacob@unimap.edu.my E-mail: abadal@unimap.edu.my; Ahmed, S. Faiz E-mail: zuradzman@unimap.edu.my E-mail: khairunizam@unimap.edu.my E-mail: s.yaacob@unimap.edu.my E-mail: abadal@unimap.edu.my; and others

    2014-12-04

    This paper explain the analysis of internal air flow velocity of a bladeless vertical takeoff and landing (VTOL) Micro Aerial Vehicle (MAV) hemisphere body. In mechanical design, before produce a prototype model, several analyses should be done to ensure the product's effectiveness and efficiency. There are two types of analysis method can be done in mechanical design; mathematical modeling and computational fluid dynamic. In this analysis, I used computational fluid dynamic (CFD) by using SolidWorks Flow Simulation software. The idea came through to overcome the problem of ordinary quadrotor UAV which has larger size due to using four rotors and the propellers are exposed to environment. The bladeless MAV body is designed to protect all electronic parts, which means it can be used in rainy condition. It also has been made to increase the thrust produced by the ducted propeller compare to exposed propeller. From the analysis result, the air flow velocity at the ducted area increased to twice the inlet air. This means that the duct contribute to the increasing of air velocity.

  16. Structure, solvation, and dynamics of Mg{sup 2+}, Ca{sup 2+}, Sr{sup 2+}, and Ba{sup 2+} complexes with 3-hydroxyflavone and perchlorate anion in acetonitrile medium: A molecular dynamics simulation study

    SciTech Connect (OSTI)

    Agieienko, Vira N.; Kolesnik, Yaroslav V.; Kalugin, Oleg N.

    2014-05-21

    Molecular dynamics simulations of complexes of Mg{sup 2+}, Ca{sup 2+}, Sr{sup 2+}, and Ba{sup 2+} with 3-hydroxyflavone (flavonol, 3HF) and ClO {sub 4}{sup ?} in acetonitrile were performed. The united atoms force field model was proposed for the 3HF molecule using the results of DFT quantum chemical calculations. 3HF was interpreted as a rigid molecule with two internal degrees of freedom, i.e., rotation of the phenyl ring and of the OH group with respect to the chromone moiety. The interatomic radial distribution functions showed that interaction of the cations with flavonol occurs via the carbonyl group of 3HF and it is accompanied with substitution of one of the acetonitrile molecules in the cations’ first solvation shells. Formation of the cation–3HF complexes does not have significant impact on the rotation of the phenyl ring with respect to the chromone moiety. However, the orientation of the flavonol's OH-group is more sensitive to the interaction with doubly charged cations. When complex with Mg{sup 2+} is formed, the OH-group turns out of the plane of the chromone moiety that leads to rupture of intramolecular H-bond in the ligand molecule. Complexation of Ca{sup 2+}, Sr{sup 2+}, and BaClO {sub 4}{sup +} with 3HF produces two structures with different OH-positions, as in the free flavonol with the intramolecular H-bond and as in the complex with Mg{sup 2+} with disrupted H-bonding. It was shown that additional stabilization of the [MgClO{sub 4}(3HF)]{sup +} and [BaClO{sub 4}(3HF)]{sup +} complexes is determined by strong affinity of perchlorate anion to interact with flavonol via intracomplex hydrogen bond between an oxygen atom of the anion and the hydrogen atom of the 3-hydroxyl group. Noticeable difference in the values of the self-diffusion coefficients for Kt{sup 2+} from one side and ClO {sub 4}{sup ?}, 3HF, and AN in the cations’ coordination shell from another side implies quite weak interaction between cation, anion, and ligands in the investigated complexes.

  17. Recent Advances and Future Challenges in the Modeling and Simulations of

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

    the injection of Urea-Water-Solution for Automotive SCR Systems | Department of Energy Advances and Future Challenges in the Modeling and Simulations of the injection of Urea-Water-Solution for Automotive SCR Systems Recent Advances and Future Challenges in the Modeling and Simulations of the injection of Urea-Water-Solution for Automotive SCR Systems The role of CFD modeling to optimize UWS injection and decomposition was presented. PDF icon deer09_aburamadan.pdf More Documents &

  18. General purpose steam table library : CASL L3:THM.CFD.P7.04 milestone report.

    SciTech Connect (OSTI)

    Carpenter, John H.; Belcourt, Noel; Nourgaliev, Robert

    2013-08-01

    Completion of the CASL L3 milestone THM.CFD.P7.04 provides a general purpose tabular interpolation library for material properties to support, in particular, standardized models for steam properties. The software consists of three parts, implementations of analytic steam models, a code to generate tables from those models, and an interpolation package to interface the tables to CFD codes such as Hydra-TH. Verification of the standard model is maintained through the entire train of routines. The performance of interpolation package exceeds that of freely available analytic implementation of the steam properties by over an order of magnitude.

  19. Large-Eddy Simulation of Wind-Plant Aerodynamics: Preprint

    SciTech Connect (OSTI)

    Churchfield, M. J.; Lee, S.; Moriarty, P. J.; Martinez, L. A.; Leonardi, S.; Vijayakumar, G.; Brasseur, J. G.

    2012-01-01

    In this work, we present results of a large-eddy simulation of the 48 multi-megawatt turbines composing the Lillgrund wind plant. Turbulent inflow wind is created by performing an atmospheric boundary layer precursor simulation and turbines are modeled using a rotating, variable-speed actuator line representation. The motivation for this work is that few others have done wind plant large-eddy simulations with a substantial number of turbines, and the methods for carrying out the simulations are varied. We wish to draw upon the strengths of the existing simulations and our growing atmospheric large-eddy simulation capability to create a sound methodology for performing this type of simulation. We have used the OpenFOAM CFD toolbox to create our solver.

  20. CFD ANALYSES ON THE COOLING FOR SCQ MAGNETS IN BEPC II UPGRADE.

    SciTech Connect (OSTI)

    HE,Z.H.WANG,L.TANK,H.M.ZHANG,X.B.JIA,L.X.

    2003-09-22

    A pair of superconducting interaction region quadrupole magnets in Beijing Electron-Positron Collider Upgrade (BEPCII) are to be cooled by supercritical helium in order to eliminate the flow instabilities in the constrained cooling channels. The fluid flow is simulated by the commercial computational dynamics fluid software. The heat loads to the superconducting quadrupole (SCQ) magnets from the radiation shields at 80 K and from the thermal conduction of mechanical supports are considered. The temperature distribution of the fluid in the liquid helium cooling channels, and the heat transfer in the SCQ magnet and by its supports are presented. The influence of mass flow rate on pressure drop in the cooling passage is analyzed.

  1. Converting DYNAMO simulations to Powersim Studio simulations

    SciTech Connect (OSTI)

    Walker, La Tonya Nicole; Malczynski, Leonard A.

    2014-02-01

    DYNAMO is a computer program for building and running 'continuous' simulation models. It was developed by the Industrial Dynamics Group at the Massachusetts Institute of Technology for simulating dynamic feedback models of business, economic, and social systems. The history of the system dynamics method since 1957 includes many classic models built in DYANMO. It was not until the late 1980s that software was built to take advantage of the rise of personal computers and graphical user interfaces that DYNAMO was supplanted. There is much learning and insight to be gained from examining the DYANMO models and their accompanying research papers. We believe that it is a worthwhile exercise to convert DYNAMO models to more recent software packages. We have made an attempt to make it easier to turn these models into a more current system dynamics software language, Powersim © Studio produced by Powersim AS2 of Bergen, Norway. This guide shows how to convert DYNAMO syntax into Studio syntax.

  2. Simulation and Field Evaluation Support for ESTCP Dynamic Windows: Cooperative Research and Development Final Report, CRADA Number CRD-12-492

    SciTech Connect (OSTI)

    Guglielmetti, R.

    2015-02-01

    We will leverage new building performance and daylighting simulation tools to characterize the performance of a new electrochromic (EC) glazing as well as perform a field evaluation of the same product installed in a DoD facility. The in situ data will be used to validate and calibrate the simulation model, which will then be used to extrapolate the performance of the product across all US climate zones. The property as part of this agreement will be installed at MCAS Miramar, California.

  3. Process/Engineering Co-Simulation of Oxy-Combustion and Chemical Looping Combustion

    SciTech Connect (OSTI)

    Sloan, David

    2012-12-31

    Over the past several years, the DOE has sponsored various funded programs, collectively referred to as Advanced Process Engineering Co-Simulator (APECS) programs, which have targeted the development of a steady-state simulator for advanced power plants. The simulator allows the DOE and its contractors to systematically evaluate various power plant concepts, either for preliminary conceptual design or detailed final design. One of the novel and powerful characteristics of the simulator is that it is designed to couple a hierarchy of plant-level and equipment-level models that have varying levels of fidelity and computational speed suitable. For example, the simulator may be used to couple the cycle analysis software Aspen Plus (marketed by Aspen Technology, Inc.) with an equipment item on the process flowsheet modeled with the FLUENT computational fluid dynamics (CFD) code (marketed by ANSYS Inc.). An important enhancement to the APECS toolkit has been the creation of computationally efficient reduced-order models (ROMs) based on information generated from high-fidelity CFD models. The overarching goal of the present DOE program has been to advance and apply APECS to an overlapping advanced carbon capture technology applications area and a dense-phase, chemical looping (CL) applications area. The specific objectives of the project are to (1) develop ROMs for dense-phase computations using the ROM Builder (based on the regression ROM methodology plus principal component analysis (PCA) for contour plots), and (2) demonstrate commercial-scale, oxyfired (OF), circulating fluidized bed (CFB) co-simulations, as well as CL combustion cosimulations, using the ROM and APECS tool kit. The overall intent of the program is to enhance the APECS toolkit so that it is capable of providing dense-phase riser co-simulations using a CAPEOPEN (CO)-compliant ROM, constructed using the ROM Builder, for CL and oxy-fired CFB systems. As the prime contractor, Alstom Power has the responsibility to demonstrate the capabilities of the enhanced APECS tool to simulate commercial-scale OF CFB and CL combustion co-simulations, both of which involve the time-dependent, dense-phase submodels in the FLUENT code. ANSYS Inc., as a subcontractor, bears the responsibility to enhance the APECS tool kit for the dense-phase submodel applications, and to assist in the development of specific User-Defined Functions (UDFs) necessary for the particle-phase reactions. In April of 2012, Alstom was notified that the workscope would be curtailed after the end of the budget period. Alstom and the DOE agreed to a revised workscope. The technical work was originally encompassed by Tasks 3 and 4. Task 3, associated with the OF CFB applications area, was curtailed, and Task 4, associated with the CL applications area, was eliminated. Only a portion of Task 3 has been completed. Consequently, this report constitutes a final report for that body of work that was accomplished through May of 2012, in accordance with the workscope revisions.

  4. Computational fluid dynamics analysis of a wire-feed, high-velocity oxygen-fuel (HVOF) thermal spray torch

    SciTech Connect (OSTI)

    Lopez, A.R.; Hassan, B.; Oberkampf, W.L.; Neiser, R.A.; Roemer, T.J.

    1996-09-01

    The fluid and particle dynamics of a High-Velocity Oxygen-Fuel Thermal Spray torch are analyzed using computational and experimental techniques. Three-dimensional Computational Fluid Dynamics (CFD) results are presented for a curved aircap used for coating interior surfaces such as engine cylinder bores. The device analyzed is similar to the Metco Diamond Jet Rotating Wire (DJRW) torch. The feed gases are injected through an axisymmetric nozzle into the curved aircap. Premixed propylene and oxygen are introduced from an annulus in the nozzle, while cooling air is injected between the nozzle and the interior wall of the aircap. The combustion process is modeled using a single-step finite-rate chemistry model with a total of 9 gas species which includes dissociation of combustion products. A continually-fed steel wire passes through the center of the nozzle and melting occurs at a conical tip near the exit of the aircap. Wire melting is simulated computationally by injecting liquid steel particles into the flow field near the tip of the wire. Experimental particle velocity measurements during wire feed were also taken using a Laser Two-Focus (L2F) velocimeter system. Flow fields inside and outside the aircap are presented and particle velocity predictions are compared with experimental measurements outside of the aircap.

  5. Computational fluid dynamics modeling of two-phase flow in a BWR fuel assembly. Final CRADA Report.

    SciTech Connect (OSTI)

    Tentner, A.; Nuclear Engineering Division

    2009-10-13

    A direct numerical simulation capability for two-phase flows with heat transfer in complex geometries can considerably reduce the hardware development cycle, facilitate the optimization and reduce the costs of testing of various industrial facilities, such as nuclear power plants, steam generators, steam condensers, liquid cooling systems, heat exchangers, distillers, and boilers. Specifically, the phenomena occurring in a two-phase coolant flow in a BWR (Boiling Water Reactor) fuel assembly include coolant phase changes and multiple flow regimes which directly influence the coolant interaction with fuel assembly and, ultimately, the reactor performance. Traditionally, the best analysis tools for this purpose of two-phase flow phenomena inside the BWR fuel assembly have been the sub-channel codes. However, the resolution of these codes is too coarse for analyzing the detailed intra-assembly flow patterns, such as flow around a spacer element. Advanced CFD (Computational Fluid Dynamics) codes provide a potential for detailed 3D simulations of coolant flow inside a fuel assembly, including flow around a spacer element using more fundamental physical models of flow regimes and phase interactions than sub-channel codes. Such models can extend the code applicability to a wider range of situations, which is highly important for increasing the efficiency and to prevent accidents.

  6. Simulation of magnetic island dynamics under resonant magnetic perturbation with the TEAR code and validation of the results on T-10 tokamak data

    SciTech Connect (OSTI)

    Ivanov, N. V.; Kakurin, A. M.

    2014-10-15

    Simulation of the magnetic island evolution under Resonant Magnetic Perturbation (RMP) in rotating T-10 tokamak plasma is presented with intent of TEAR code experimental validation. In the T-10 experiment chosen for simulation, the RMP consists of a stationary error field, a magnetic field of the eddy current in the resistive vacuum vessel and magnetic field of the externally applied controlled halo current in the plasma scrape-off layer (SOL). The halo-current loop consists of a rail limiter, plasma SOL, vacuum vessel, and external part of the circuit. Effects of plasma resistivity, viscosity, and RMP are taken into account in the TEAR code based on the two-fluid MHD approximation. Radial distribution of the magnetic flux perturbation is calculated with account of the externally applied RMP. A good agreement is obtained between the simulation results and experimental data for the cases of preprogrammed and feedback-controlled halo current in the plasma SOL.

  7. Computational fluid dynamic modeling of fluidized-bed polymerization reactors

    SciTech Connect (OSTI)

    Rokkam, Ram

    2012-11-02

    Polyethylene is one of the most widely used plastics, and over 60 million tons are produced worldwide every year. Polyethylene is obtained by the catalytic polymerization of ethylene in gas and liquid phase reactors. The gas phase processes are more advantageous, and use fluidized-bed reactors for production of polyethylene. Since they operate so close to the melting point of the polymer, agglomeration is an operational concern in all slurry and gas polymerization processes. Electrostatics and hot spot formation are the main factors that contribute to agglomeration in gas-phase processes. Electrostatic charges in gas phase polymerization fluidized bed reactors are known to influence the bed hydrodynamics, particle elutriation, bubble size, bubble shape etc. Accumulation of electrostatic charges in the fluidized-bed can lead to operational issues. In this work a first-principles electrostatic model is developed and coupled with a multi-fluid computational fluid dynamic (CFD) model to understand the effect of electrostatics on the dynamics of a fluidized-bed. The multi-fluid CFD model for gas-particle flow is based on the kinetic theory of granular flows closures. The electrostatic model is developed based on a fixed, size-dependent charge for each type of particle (catalyst, polymer, polymer fines) phase. The combined CFD model is first verified using simple test cases, validated with experiments and applied to a pilot-scale polymerization fluidized-bed reactor. The CFD model reproduced qualitative trends in particle segregation and entrainment due to electrostatic charges observed in experiments. For the scale up of fluidized bed reactor, filtered models are developed and implemented on pilot scale reactor.

  8. Thermal Hydraulic Simulations, Error Estimation and Parameter

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

    Studies in Drekar::CFD Thomas M. Smith, John N. Shadid, Roger P. Pawlowski, Eric ... Studies in Drekar::CFD Thomas M. Smith, John N. Shadid, Roger P. Pawlowski, Eric ...

  9. Protein Dynamics and Biocatalysis

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

    Protein Dynamics and Biocatalysis Protein Dynamics and Biocatalysis 1998 Annual Report Grand Challenge Projects biocatalysis.gif A model of the Michaelis complex for the TEM-1/penicillin system from molecular dynamics simulations. Investigators: P. A. Bash, Northwestern University Medical School and M. Karplus, Harvard University Research Objectives A guiding principle of molecular biology is that the structure of a biomolecule defines its function. This principle is especially true in the case

  10. Refinement of the experimental dynamic structure factor for liquid para-hydrogen and ortho-deuterium using semi-classical quantum simulation

    SciTech Connect (OSTI)

    Smith, Kyle K. G. Rossky, Peter J.; Poulsen, Jens Aage; Cunsolo, A.

    2014-01-21

    The dynamic structure factor of liquid para-hydrogen and ortho-deuterium in corresponding thermodynamic states (T = 20.0?K, n = 21.24?nm{sup ?3}) and (T = 23.0?K, n = 24.61?nm{sup ?3}), respectively, has been computed by both the Feynman-Kleinert linearized path-integral (FK-LPI) and Ring-Polymer Molecular Dynamics (RPMD) methods and compared with Inelastic X Ray Scattering spectra. The combined use of computational and experimental methods enabled us to reduce experimental uncertainties in the determination of the true sample spectrum. Furthermore, the refined experimental spectrum of para-hydrogen and ortho-deuterium is consistently reproduced by both FK-LPI and RPMD results at momentum transfers lower than 12.8?nm{sup ?1}. At larger momentum transfers the FK-LPI results agree with experiment much better for ortho-deuterium than for para-hydrogen. More specifically we found that for k ? 20.0 nm{sup ?1} para-hydrogen provides a test case for improved approximations to quantum dynamics.

  11. Progress on a New Integrated 3-D UCG Simulator and its Initial Application

    SciTech Connect (OSTI)

    Nitao, J J; Camp, D W; Buscheck, T A; White, J A; Burton, G C; Wagoner, J L; Chen, M

    2011-09-22

    A comprehensive simulator is being developed for underground coal gasification (UCG), with the capability to support site selection, design, hazard analyses, operations, and monitoring (Nitao et al., 2010). UCG is computationally challenging because it involves tightly-coupled multi-physical/chemical processes, with vastly different timescales. This new capability will predict cavity growth, product gas composition and rate, and the interaction with the host environment, accounting for site characteristics, injection gas composition and rate, and associated water-well extraction rates. Progress on the new simulator includes completion and system integration of a wall model, a rock spalling model, a cavity boundary tracking model, a one-dimensional cavity gas reactive transport model, a rudimentary rubble heat, mass, and reaction model, and coupling with a pre-existing hydrology simulator. An existing geomechanical simulator was enhanced to model cavity collapse and overburden subsidence. A commercial computational fluid dynamics (CFD) code is being evaluated to model cavity gas flow and combustion in two and three dimensions. Although the simulator is midway in its development, it was applied to modeling the Hoe Creek III field test (Stephens, 1981) conducted in the 1970s, in order to evaluate and demonstrate the simulator's basic capabilities, gain experience, and guide future development. Furthermore, it is consistent with our philosophy of incremental, spiral software development, which helps in identifying and resolving potential problems early in the process. The simulation accounts for two coal seams, two injection points, and air and oxygen phases. Approximate extent and shape of cavity growth showed reasonable agreement with interpreted field data. Product gas composition and carbon consumed could not be simultaneously matched for a given set of parameter values due to the rudimentary rubble model currently used, although they can be matched using separate parameter sets. This result is not surprising and confirms plans for a more sophisticated rubble model as our next step, as well as adding geomechanical collapse modeling and higher accuracy cavity gas reactive transport models. The results are very encouraging and demonstrate that our approach is sound.

  12. Substructured multibody molecular dynamics.

    SciTech Connect (OSTI)

    Grest, Gary Stephen; Stevens, Mark Jackson; Plimpton, Steven James; Woolf, Thomas B. (Johns Hopkins University, Baltimore, MD); Lehoucq, Richard B.; Crozier, Paul Stewart; Ismail, Ahmed E.; Mukherjee, Rudranarayan M. (Rensselaer Polytechnic Institute, Troy, NY); Draganescu, Andrei I.

    2006-11-01

    We have enhanced our parallel molecular dynamics (MD) simulation software LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator, lammps.sandia.gov) to include many new features for accelerated simulation including articulated rigid body dynamics via coupling to the Rensselaer Polytechnic Institute code POEMS (Parallelizable Open-source Efficient Multibody Software). We use new features of the LAMMPS software package to investigate rhodopsin photoisomerization, and water model surface tension and capillary waves at the vapor-liquid interface. Finally, we motivate the recipes of MD for practitioners and researchers in numerical analysis and computational mechanics.

  13. Micromagnetic simulations of spin-wave normal modes and the spin-transfer-torque driven magnetization dynamics of a ferromagnetic cross

    SciTech Connect (OSTI)

    Pramanik, Tanmoy Roy, Urmimala; Register, Leonard F.; Banerjee, Sanjay K.; Tsoi, Maxim

    2014-05-07

    We studied spin-transfer-torque (STT) switching of a cross-shaped magnetic tunnel junction in a recent report [Roy et al., J. Appl. Phys. 113, 223904 (2013)]. In that structure, the free layer is designed to have four stable energy states using the shape anisotropy of a cross. STT switching showed different regions with increasing current density. Here, we employ the micromagnetic spectral mapping technique in an attempt to understand how the asymmetry of cross dimensions and spin polarization direction of the injected current affect the magnetization dynamics. We compute spatially averaged frequency-domain spectrum of the time-domain magnetization dynamics in the presence of the current-induced STT term. At low currents, the asymmetry of polarization direction and that of the arms are observed to cause a splitting of the excited frequency modes. Higher harmonics are also observed, presumably due to spin-wave wells caused by the regions of spatially non-uniform effective magnetic field. The results could be used towards designing a multi-bit-per-cell STT-based random access memory with an improved storage density.

  14. Interaction and Coalescence of Nanovoids and Dynamic Fracture...

    Office of Scientific and Technical Information (OSTI)

    of Nanovoids and Dynamic Fracture in Silica Glass: Multimiilion-to-Billion Atom Molecular Dynamics Simulations You are accessing a document from the Department of...

  15. Interaction and Coalescence of Nanovoids and Dynamic Fracture...

    Office of Scientific and Technical Information (OSTI)

    of Nanovoids and Dynamic Fracture in Silica Glass: Multimiilion-to-Billion Atom Molecular Dynamics Simulations Citation Details In-Document Search Title: Interaction and...

  16. Methods and Tools to allow molecular flow simulations to be coupled to higher level continuum descriptions of flows in porous/fractured media and aerosol/dust dynamics

    SciTech Connect (OSTI)

    Loyalka, Sudarshan

    2015-04-09

    The purpose of this project was to develop methods and tools that will aid in safety evaluation of nuclear fuels and licensing of nuclear reactors relating to accidents.The objectives were to develop more detailed and faster computations of fission product transport and aerosol evolution as they generally relate to nuclear fuel and/or nuclear reactor accidents. The two tasks in the project related to molecular transport in nuclear fuel and aerosol transport in reactor vessel and containment. For both the tasks, explorations of coupling of Direct Simulation Monte Carlo with Navier-Stokes solvers or the Sectional method were not successful. However, Mesh free methods for the Direct Simulation Monte Carlo method were successfully explored.These explorations permit applications to porous and fractured media, and arbitrary geometries.The computations were carried out in Mathematica and are fully parallelized. The project has resulted in new computational tools (algorithms and programs) that will improve the fidelity of computations to actual physics, chemistry and transport of fission products in the nuclear fuel and aerosol in reactor primary and secondary containments.

  17. Computational fluid dynamics assessment: Volume 1, Computer simulations of the METC (Morgantown Energy Technology Center) entrained-flow gasifier: Final report

    SciTech Connect (OSTI)

    Celik, I.; Chattree, M.

    1988-07-01

    An assessment of the theoretical and numerical aspects of the computer code, PCGC-2, is made; and the results of the application of this code to the Morgantown Energy Technology Center (METC) advanced gasification facility entrained-flow reactor, ''the gasifier,'' are presented. PCGC-2 is a code suitable for simulating pulverized coal combustion or gasification under axisymmetric (two-dimensional) flow conditions. The governing equations for the gas and particulate phase have been reviewed. The numerical procedure and the related programming difficulties have been elucidated. A single-particle model similar to the one used in PCGC-2 has been developed, programmed, and applied to some simple situations in order to gain insight to the physics of coal particle heat-up, devolatilization, and char oxidation processes. PCGC-2 was applied to the METC entrained-flow gasifier to study numerically the flash pyrolysis of coal, and gasification of coal with steam or carbon dioxide. The results from the simulations are compared with measurements. The gas and particle residence times, particle temperature, and mass component history were also calculated and the results were analyzed. The results provide useful information for understanding the fundamentals of coal gasification and for assessment of experimental results performed using the reactor considered. 69 refs., 35 figs., 23 tabs.

  18. computational-fluid-dynamics-training

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

    Table of Contents Date Location Advanced Hydraulic and Aerodynamic Analysis Using CFD March 27-28, 2013 Argonne TRACC Argonne, IL Computational Hydraulics and Aerodynamics using STAR-CCM+ for CFD Analysis March 21-22, 2012 Argonne TRACC Argonne, IL Computational Hydraulics and Aerodynamics using STAR-CCM+ for CFD Analysis March 30-31, 2011 Argonne TRACC Argonne, IL Computational Hydraulics for Transportation Workshop September 23-24, 2009 Argonne TRACC West Chicago, IL

  19. MODELING AND SIMULATION OF SOLID FLUIDIZATION IN A RESIN COLUMN

    SciTech Connect (OSTI)

    Lee, S.

    2014-06-24

    The objective of the present work is to model the resin particles within the column during fluidization and sedimentation processes using computation fluid dynamics (CFD) approach. The calculated results will help interpret experimental results, and they will assist in providing guidance on specific details of testing design and establishing a basic understanding of particle’s hydraulic characteristics within the column. The model is benchmarked against the literature data and the test data (2003) conducted at Savannah River Site (SRS). The paper presents the benchmarking results and the modeling predictions of the SRS resin column using the improved literature correlations applicable for liquid-solid granular flow.

  20. Computational Fluid Dynamics Conference, 8th, Honolulu, HI, June 9-11, 1987, Technical Papers

    SciTech Connect (OSTI)

    Not Available

    1987-01-01

    The present conference on CFD methods considers upwind schemes for the solution of the Navier-Stokes (N-S) equations, separated flow simulations using the vortex method on a hypercube, a hybrid expert system for complex CFD problems, three-dimensional hypersonic flow simulations with an implicit upwind N-S method, conservation cells for finite volume calculations, three-dimensional mesh generation, and an extended grid-embedding scheme for viscous flows. Attention is also given to unsteady incompressible flow algorithms based on artificial compressibility, difference schemes for the three-dimensional Euler equations, combustor flow computations in general coordinates, a multigrid Euler method for fighter configurations, a prediction method for supersonic/hypersonic inviscid flow, adaptive methods for high Mach number reacting flow, low Mach number compressible flow solutions in constricted ducts, and the evaluation of flow topology for numerical data.

  1. Photo-induced isomerization of ethylene-bridged azobenzene explored by ab initio based non-adiabatic dynamics simulation: A comparative investigation of the isomerization in the gas and solution phases

    SciTech Connect (OSTI)

    Cao Jun; Liu Lihong; Fang Weihai; Xie Zhizhong; Zhang Yong

    2013-04-07

    Azobenzene is one of the most widely used photoactive units and recently an ethylene-bridged azobenzene (BAB) was reported to have greatly enhanced conversion efficiency, quantum yield, and other favorable properties. As the first step towards exploring its photo-switchable character in real systems, we report here a systematic study on the photoisomerization dynamics between trans (E) and cis (Z) isomers in the gas phase and the CH{sub 3}OH solution, using ab initio based surface hopping and molecular dynamics, which is the first report of dynamics simulation to reveal the environmental effects on BAB photoreactions. Results show that while the relatively faster S{sub 1} relaxation of the photo-induced E{yields}Z process is only mildly affected by the solvent effect, the relatively slower S{sub 1} relaxation of the reverse reaction becomes even slower in the solution compared to the gas phase. The subsequent S{sub 0} dynamics from the conical intersection between S{sub 1} and S{sub 0} (CI{sub E}) to Z is accelerated in solution compared to the gas phase because of avoided re-crossing to the S{sub 1} state, while the S{sub 0} dynamics from the conical intersection between S{sub 1} and S{sub 0} (CI{sub Z}) to E are basically the same in both phases. Overall, the solvent effect was found to enhance the back-and-forth photo-switch efficiency between the Z and E isomers compared to the gas phase, while the quantum yields are reduced. But the solution yields of both the forward and backward photoreactions are still around 0.4. Therefore, BAB may have good photo-responsive properties if used as a photoactive unit in real systems. These results will facilitate future experimental and theoretical studies in this area to help design new azobenzene derivatives as photoactive units in biological processes, nanoscale devices, and photo-responsive materials.

  2. Simulating Blade-Strike on Fish passing through Marine Hydrokinetic Turbines

    SciTech Connect (OSTI)

    Romero Gomez, Pedro DJ; Richmond, Marshall C.

    2014-06-16

    The study reported here evaluated the occurrence, frequency, and intensity of blade strike of fish on an axial-flow marine hydrokinetic turbine by using two modeling approaches: a conventional kinematic formulation and a proposed Lagrangian particle- based scheme. The kinematic model included simplifying assumptions of fish trajectories such as distribution and velocity. The proposed method overcame the need for such simplifications by integrating the following components into a computational fluid dynamics (CFD) model: (i) advanced eddy-resolving flow simulation, (ii) generation of ambient turbulence based on field data, (iii) moving turbine blades in highly transient flows, and (iv) Lagrangian particles to mimic the potential fish pathways. The test conditions to evaluate the blade-strike probability and fish survival rate were: (i) the turbulent environment, (ii) the fish size, and (iii) the approaching flow velocity. The proposed method offered the ability to produce potential fish trajectories and their interaction with the rotating turbine. Depending upon the scenario, the percentile of particles that registered a collision event ranged from 6% to 19% of the released sample size. Next, by using a set of experimental correlations of the exposure-response of living fish colliding with moving blades, the simulated collision data were used as input variables to estimate the survival rate of fish passing through the operating turbine. The resulting survival rates were greater than 96% in all scenarios, which is comparable to or better than known survival rates for conventional hydropower turbines. The figures of strike probability and mortality rate were amplified by the kinematic model. The proposed method offered the advantage of expanding the evaluation of other mechanisms of stress and injury on fish derived from hydrokinetic turbines and related devices.

  3. The impact of size distribution assumptions in a bulk one-moment microphysics scheme on simulated surface precipitation and storm dynamics during a low-topped supercell case in Belgium

    SciTech Connect (OSTI)

    Van Weverberg, K.; Van Lipzig, N. P. M.; Delobbe, L.

    2011-04-01

    In this research the impact of modifying the size distribution assumptions of the precipitating hydrometeors in a bulk one-moment microphysics scheme on simulated surface precipitation and storm dynamics has been explored for long-lived low-topped supercells in Belgium. It was shown that weighting the largest precipitating ice species of the microphysics scheme to small graupel results in an increase of surface precipitation because of counteracting effects. On the one hand, the precipitation formation process slowed down, resulting in lower precipitation efficiency. On the other hand, latent heat release associated with freezing favored more intense storms. In contrast to previous studies finding decreased surface precipitation when graupel was present in the microphysics parameterization, storms were rather shallow in the authors simulations. This left little time for graupel sublimation. The impact of size distribution assumptions of snow was found to be small, but more realistic size distribution assumptions of rain led to the strongest effect on surface precipitation. Cold pools shrunk because of weaker rain evaporation at the cold pool boundaries, leading to a decreased surface rain area.

  4. Molecular dynamics simulations of the electrical double layer on smectite surfaces contacting concentrated mixed electrolyte (NaCl-CaCl?) solutions

    SciTech Connect (OSTI)

    Bourg, Ian C.; Sposito, Garrison

    2011-01-01

    We report new molecular dynamics results elucidating the structure of the electrical double layer (EDL) on smectite surfaces contacting mixed NaCl–CaCl2 electrolyte solutions in the range of concentrations relevant to pore waters in geologic repositories for CO2 or high-level radioactive waste (0.34–1.83 molc dm-3). Our results confirm the existence of three distinct ion adsorption planes (0-, ?-, and d-planes), often assumed in EDL models, but with two important qualifications: (1) the location of the ?- and d-planes are independent of ionic strength or ion type and (2) “indifferent electrolyte” ions can occupy all three planes. Charge inversion occurred in the diffuse ion swarm because of the affinity of the clay surface for CaCl+ ion pairs. Therefore, at concentrations {>=0.34 molc dm-3}, properties arising from long-range electrostatics at interfaces (electrophoresis, electro-osmosis, co-ion exclusion, colloidal aggregation) will not be correctly predicted by most EDL models. Co-ion exclusion, typically neglected by surface speciation models, balanced a large part of the clay mineral structural charge in the more concentrated solutions. Water molecules and ions diffused relatively rapidly even in the first statistical water monolayer, contradicting reports of rigid “ice-like” structures for water on clay mineral surfaces.

  5. Nuclear Energy -- Knowledge Base for Advanced Modeling and Simulation (NE-KAMS) Code Verification and Validation Data Standards and Requirements: Fluid Dynamics Version 1.0

    SciTech Connect (OSTI)

    Greg Weirs; Hyung Lee

    2011-09-01

    V&V and UQ are the primary means to assess the accuracy and reliability of M&S and, hence, to establish confidence in M&S. Though other industries are establishing standards and requirements for the performance of V&V and UQ, at present, the nuclear industry has not established such standards or requirements. However, the nuclear industry is beginning to recognize that such standards are needed and that the resources needed to support V&V and UQ will be very significant. In fact, no single organization has sufficient resources or expertise required to organize, conduct and maintain a comprehensive V&V and UQ program. What is needed is a systematic and standardized approach to establish and provide V&V and UQ resources at a national or even international level, with a consortium of partners from government, academia and industry. Specifically, what is needed is a structured and cost-effective knowledge base that collects, evaluates and stores verification and validation data, and shows how it can be used to perform V&V and UQ, leveraging collaboration and sharing of resources to support existing engineering and licensing procedures as well as science-based V&V and UQ processes. The Nuclear Energy Knowledge base for Advanced Modeling and Simulation (NE-KAMS) is being developed at the Idaho National Laboratory in conjunction with Bettis Laboratory, Sandia National Laboratories, Argonne National Laboratory, Utah State University and others with the objective of establishing a comprehensive and web-accessible knowledge base to provide V&V and UQ resources for M&S for nuclear reactor design, analysis and licensing. The knowledge base will serve as an important resource for technical exchange and collaboration that will enable credible and reliable computational models and simulations for application to nuclear power. NE-KAMS will serve as a valuable resource for the nuclear industry, academia, the national laboratories, the U.S. Nuclear Regulatory Commission (NRC) and the public and will help ensure the safe, economical and reliable operation of existing and future nuclear reactors.

  6. Global patterns and controls of soil organic carbon dynamics as simulated by multiple terrestrial biosphere models: Current status and future directions

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

    Tian, Hanqin; Lu, Chaoqun; Yang, Jia; Banger, Kamaljit; Huntzinger, Deborah N.; Schwalm, Christopher R.; Michalak, Anna M.; Cook, Robert; Ciais, Philippe; Hayes, Daniel; et al

    2015-06-05

    Soil is the largest organic carbon (C) pool of terrestrial ecosystems, and C loss from soil accounts for a large proportion of land-atmosphere C exchange. Therefore, a small change in soil organic C (SOC) can affect atmospheric carbon dioxide (CO₂) concentration and climate change. In the past decades, a wide variety of studies have been conducted to quantify global SOC stocks and soil C exchange with the atmosphere through site measurements, inventories, and empirical/process-based modeling. However, these estimates are highly uncertain, and identifying major driving forces controlling soil C dynamics remains a key research challenge. This study has compiled century-longmore » (1901–2010) estimates of SOC storage and heterotrophic respiration (Rh) from 10 terrestrial biosphere models (TBMs) in the Multi-scale Synthesis and Terrestrial Model Intercomparison Project and two observation-based data sets. The 10 TBM ensemble shows that global SOC estimate ranges from 425 to 2111 Pg C (1 Pg = 10¹⁵ g) with a median value of 1158 Pg C in 2010. The models estimate a broad range of Rh from 35 to 69 Pg C yr⁻¹ with a median value of 51 Pg C yr⁻¹ during 2001–2010. The largest uncertainty in SOC stocks exists in the 40–65°N latitude whereas the largest cross-model divergence in Rh are in the tropics. The modeled SOC change during 1901–2010 ranges from –70 Pg C to 86 Pg C, but in some models the SOC change has a different sign from the change of total C stock, implying very different contribution of vegetation and soil pools in determining the terrestrial C budget among models. The model ensemble-estimated mean residence time of SOC shows a reduction of 3.4 years over the past century, which accelerate C cycling through the land biosphere. All the models agreed that climate and land use changes decreased SOC stocks, while elevated atmospheric CO₂ and nitrogen deposition over intact ecosystems increased SOC stocks—even though the responses varied significantly among models. Model representations of temperature and moisture sensitivity, nutrient limitation, and land use partially explain the divergent estimates of global SOC stocks and soil C fluxes in this study. In addition, a major source of systematic error in model estimations relates to nonmodeled SOC storage in wetlands and peatlands, as well as to old C storage in deep soil layers.« less

  7. Global patterns and controls of soil organic carbon dynamics as simulated by multiple terrestrial biosphere models: Current status and future directions

    SciTech Connect (OSTI)

    Tian, Hanqin; Lu, Chaoqun; Yang, Jia; Banger, Kamaljit; Huntzinger, Deborah N.; Schwalm, Christopher R.; Michalak, Anna M.; Cook, Robert; Ciais, Philippe; Hayes, Daniel; Huang, Maoyi; Ito, Akihiko; Jain, Atul K.; Lei, Huimin; Mao, Jiafu; Pan, Shufen; Post, Wilfred M.; Peng, Shushi; Poulter, Benjamin; Ren, Wei; Ricciuto, Daniel; Schaefer, Kevin; Shi, Xiaoying; Tao, Bo; Wang, Weile; Wei, Yaxing; Yang, Qichun; Zhang, Bowen; Zeng, Ning

    2015-06-05

    Soil is the largest organic carbon (C) pool of terrestrial ecosystems, and C loss from soil accounts for a large proportion of land-atmosphere C exchange. Therefore, a small change in soil organic C (SOC) can affect atmospheric carbon dioxide (CO?) concentration and climate change. In the past decades, a wide variety of studies have been conducted to quantify global SOC stocks and soil C exchange with the atmosphere through site measurements, inventories, and empirical/process-based modeling. However, these estimates are highly uncertain, and identifying major driving forces controlling soil C dynamics remains a key research challenge. This study has compiled century-long (1901–2010) estimates of SOC storage and heterotrophic respiration (Rh) from 10 terrestrial biosphere models (TBMs) in the Multi-scale Synthesis and Terrestrial Model Intercomparison Project and two observation-based data sets. The 10 TBM ensemble shows that global SOC estimate ranges from 425 to 2111 Pg C (1 Pg = 10¹? g) with a median value of 1158 Pg C in 2010. The models estimate a broad range of Rh from 35 to 69 Pg C yr?¹ with a median value of 51 Pg C yr?¹ during 2001–2010. The largest uncertainty in SOC stocks exists in the 40–65°N latitude whereas the largest cross-model divergence in Rh are in the tropics. The modeled SOC change during 1901–2010 ranges from –70 Pg C to 86 Pg C, but in some models the SOC change has a different sign from the change of total C stock, implying very different contribution of vegetation and soil pools in determining the terrestrial C budget among models. The model ensemble-estimated mean residence time of SOC shows a reduction of 3.4 years over the past century, which accelerate C cycling through the land biosphere. All the models agreed that climate and land use changes decreased SOC stocks, while elevated atmospheric CO? and nitrogen deposition over intact ecosystems increased SOC stocks—even though the responses varied significantly among models. Model representations of temperature and moisture sensitivity, nutrient limitation, and land use partially explain the divergent estimates of global SOC stocks and soil C fluxes in this study. In addition, a major source of systematic error in model estimations relates to nonmodeled SOC storage in wetlands and peatlands, as well as to old C storage in deep soil layers.

  8. Interaction and Coalescence of Nanovoids and Dynamic Fracture in Silica

    Office of Scientific and Technical Information (OSTI)

    Glass: Multimiilion-to-Billion Atom Molecular Dynamics Simulations (Journal Article) | SciTech Connect Interaction and Coalescence of Nanovoids and Dynamic Fracture in Silica Glass: Multimiilion-to-Billion Atom Molecular Dynamics Simulations Citation Details In-Document Search Title: Interaction and Coalescence of Nanovoids and Dynamic Fracture in Silica Glass: Multimiilion-to-Billion Atom Molecular Dynamics Simulations Authors: Nomura, K ; Chen, Y C ; Kalia, R K ; Nakano, A ; Vashishta, P ;

  9. Lubricant characterization by molecular simulation

    SciTech Connect (OSTI)

    Moore, J.D.; Cui, S.T.; Cummings, P.T.; Cochran, H.D.

    1997-12-01

    The authors have reported the calculation of the kinematic viscosity index of squalane from nonequilibrium molecular dynamics simulations. This represents the first accurate quantitative prediction of this measure of lubricant performance by molecular simulation. Using the same general alkane potential model, this computational approach offers the possibility of predicting the performance of potential lubricants prior to synthesis. Consequently, molecular simulation is poised to become an important tool for future lubricant development.

  10. An efficient modeling method for thermal stratification simulation in a BWR suppression pool

    SciTech Connect (OSTI)

    Haihua Zhao; Ling Zou; Hongbin Zhang; Hua Li; Walter Villanueva; Pavel Kudinov

    2012-09-01

    The suppression pool in a BWR plant not only is the major heat sink within the containment system, but also provides major emergency cooling water for the reactor core. In several accident scenarios, such as LOCA and extended station blackout, thermal stratification tends to form in the pool after the initial rapid venting stage. Accurately predicting the pool stratification phenomenon is important because it affects the peak containment pressure; and the pool temperature distribution also affects the NPSHa (Available Net Positive Suction Head) and therefore the performance of the pump which draws cooling water back to the core. Current safety analysis codes use 0-D lumped parameter methods to calculate the energy and mass balance in the pool and therefore have large uncertainty in prediction of scenarios in which stratification and mixing are important. While 3-D CFD methods can be used to analyze realistic 3D configurations, these methods normally require very fine grid resolution to resolve thin substructures such as jets and wall boundaries, therefore long simulation time. For mixing in stably stratified large enclosures, the BMIX++ code has been developed to implement a highly efficient analysis method for stratification where the ambient fluid volume is represented by 1-D transient partial differential equations and substructures such as free or wall jets are modeled with 1-D integral models. This allows very large reductions in computational effort compared to 3-D CFD modeling. The POOLEX experiments at Finland, which was designed to study phenomena relevant to Nordic design BWR suppression pool including thermal stratification and mixing, are used for validation. GOTHIC lumped parameter models are used to obtain boundary conditions for BMIX++ code and CFD simulations. Comparison between the BMIX++, GOTHIC, and CFD calculations against the POOLEX experimental data is discussed in detail.

  11. Wake Flow Simulations for a Mid-Sized Rim Driven Wind Turbine

    SciTech Connect (OSTI)

    Rob O. Hovsapian; Various

    2014-06-01

    The onshore land where wind farms with conventional wind turbines can be places is limited by various factors including a requirement for relatively high wind speed for turbines' efficient operations. Where such a requirement cannot be met, mid-and small-sized turbines can be a solution. In the current paper simulations for near and for wakes behind a mid-sized Rim Driven Wind Turbine developed by Keuka Energy LLC is analyzed. The purposes of this study is to better understand the wake structure for more efficient wind farm planning. Simulations are conducted with the commercial CFD software STARCCM+

  12. A comparison of the lattice discrete particle method to the finite-element method and the K&C material model for simulating the static and dynamic response of concrete.

    SciTech Connect (OSTI)

    Smith, Jovanca J.; Bishop, Joseph E.

    2013-11-01

    This report summarizes the work performed by the graduate student Jovanca Smith during a summer internship in the summer of 2012 with the aid of mentor Joe Bishop. The projects were a two-part endeavor that focused on the use of the numerical model called the Lattice Discrete Particle Model (LDPM). The LDPM is a discrete meso-scale model currently used at Northwestern University and the ERDC to model the heterogeneous quasi-brittle material, concrete. In the first part of the project, LDPM was compared to the Karagozian and Case Concrete Model (K&C) used in Presto, an explicit dynamics finite-element code, developed at Sandia National Laboratories. In order to make this comparison, a series of quasi-static numerical experiments were performed, namely unconfined uniaxial compression tests on four varied cube specimen sizes, three-point bending notched experiments on three proportional specimen sizes, and six triaxial compression tests on a cylindrical specimen. The second part of this project focused on the application of LDPM to simulate projectile perforation on an ultra high performance concrete called CORTUF. This application illustrates the strengths of LDPM over traditional continuum models.

  13. Strategic Plan for Nuclear Energy -- Knowledge Base for Advanced Modeling and Simulation (NE-KAMS)

    SciTech Connect (OSTI)

    Rich Johnson; Kimberlyn C. Mousseau; Hyung Lee

    2011-09-01

    NE-KAMS knowledge base will assist computational analysts, physics model developers, experimentalists, nuclear reactor designers, and federal regulators by: (1) Establishing accepted standards, requirements and best practices for V&V and UQ of computational models and simulations, (2) Establishing accepted standards and procedures for qualifying and classifying experimental and numerical benchmark data, (3) Providing readily accessible databases for nuclear energy related experimental and numerical benchmark data that can be used in V&V assessments and computational methods development, (4) Providing a searchable knowledge base of information, documents and data on V&V and UQ, and (5) Providing web-enabled applications, tools and utilities for V&V and UQ activities, data assessment and processing, and information and data searches. From its inception, NE-KAMS will directly support nuclear energy research, development and demonstration programs within the U.S. Department of Energy (DOE), including the Consortium for Advanced Simulation of Light Water Reactors (CASL), the Nuclear Energy Advanced Modeling and Simulation (NEAMS), the Light Water Reactor Sustainability (LWRS), the Small Modular Reactors (SMR), and the Next Generation Nuclear Power Plant (NGNP) programs. These programs all involve computational modeling and simulation (M&S) of nuclear reactor systems, components and processes, and it is envisioned that NE-KAMS will help to coordinate and facilitate collaboration and sharing of resources and expertise for V&V and UQ across these programs. In addition, from the outset, NE-KAMS will support the use of computational M&S in the nuclear industry by developing guidelines and recommended practices aimed at quantifying the uncertainty and assessing the applicability of existing analysis models and methods. The NE-KAMS effort will initially focus on supporting the use of computational fluid dynamics (CFD) and thermal hydraulics (T/H) analysis for M&S of nuclear reactor systems, components and processes, and will later expand to include materials, fuel system performance and other areas of M&S as time and funding allow.

  14. An Efficient, Semi-implicit Pressure-based Scheme Employing a High-resolution Finitie Element Method for Simulating Transient and Steady, Inviscid and Viscous, Compressible Flows on Unstructured Grids

    SciTech Connect (OSTI)

    Richard C. Martineau; Ray A. Berry

    2003-04-01

    A new semi-implicit pressure-based Computational Fluid Dynamics (CFD) scheme for simulating a wide range of transient and steady, inviscid and viscous compressible flow on unstructured finite elements is presented here. This new CFD scheme, termed the PCICEFEM (Pressure-Corrected ICE-Finite Element Method) scheme, is composed of three computational phases, an explicit predictor, an elliptic pressure Poisson solution, and a semiimplicit pressure-correction of the flow variables. The PCICE-FEM scheme is capable of second-order temporal accuracy by incorporating a combination of a time-weighted form of the two-step Taylor-Galerkin Finite Element Method scheme as an explicit predictor for the balance of momentum equations and the finite element form of a time-weighted trapezoid rule method for the semi-implicit form of the governing hydrodynamic equations. Second-order spatial accuracy is accomplished by linear unstructured finite element discretization. The PCICE-FEM scheme employs Flux-Corrected Transport as a high-resolution filter for shock capturing. The scheme is capable of simulating flows from the nearly incompressible to the high supersonic flow regimes. The PCICE-FEM scheme represents an advancement in mass-momentum coupled, pressurebased schemes. The governing hydrodynamic equations for this scheme are the conservative form of the balance of momentum equations (Navier-Stokes), mass conservation equation, and total energy equation. An operator splitting process is performed along explicit and implicit operators of the semi-implicit governing equations to render the PCICE-FEM scheme in the class of predictor-corrector schemes. The complete set of semi-implicit governing equations in the PCICE-FEM scheme are cast in this form, an explicit predictor phase and a semi-implicit pressure-correction phase with the elliptic pressure Poisson solution coupling the predictor-corrector phases. The result of this predictor-corrector formulation is that the pressure Poisson equation in the PCICE-FEM scheme is provided with sufficient internal energy information to avoid iteration. The ability of the PCICE-FEM scheme to accurately and efficiently simulate a wide variety of inviscid and viscous compressible flows is demonstrated here.

  15. On Extended-Term Dynamic Simulations

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

    Abstract-The uncontrolled intermittent availability of renew- able energysources makes ... substantial amounts of re- newable energysources such as photovoltaic (PV) generation. ...

  16. L3:THM.CFD.P5.01 Mark Christon LANL

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

    D INL/EXT-12-27187 Solution Algorithms for Multi-Fluid-Flow Averaged Equations Robert Nourgaliev, Mark Christon September 20, 2012 Solution Algorithms for Multi-Fluid-Average Equations Consortium for Advanced Simulation of LWRs CASL-U-2012-0155-000-a This Page is Intentionally Left Blank Solution Algorithms for Multi-Fluid-Average Equations Consortium for Advanced Simulation of LWRs CASL-U-2012-0155-000-a I Solution Algorithms for Multi-Fluid-Flow Averaged Equations ROBERT NOURGALIEV , MARK

  17. Experiments ✚ Simulations = Better Nuclear Power Research

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

    Experiments + Simulations = Better Nuclear Power Research Experiments ✚ Simulations = Better Nuclear Power Research Atomic Level Simulations Enhance Characterization of Radiation Damage July 31, 2015 Contact: Kathy Kincade, +1 510 495 2124, kkincade@lbl.gov Radiation Damage PNNL In a study featured on the cover of a Journal of Materials Research focus issue, an international research collaboration used molecular dynamics simulations run at NERSC to identify atomic-level details of early-stage

  18. Sandia Energy - CINT Computer Simulation Guide for Designing...

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

    work, the internal structure of soft, highly luminescent nanoparticles was resolved by molecular dynamics (MD) simulations. This is the first-ever insight obtained that...

  19. A CFD study of gas-solid jet in a CFB riser flow

    SciTech Connect (OSTI)

    Li, Tingwen; Guenther, Chris

    2012-03-01

    Three-dimensional high-resolution numerical simulations of a gas–solid jet in a high-density riser flow were conducted. The impact of gas–solid injection on the riser flow hydrodynamics was investigated with respect to voidage, tracer mass fractions, and solids velocity distribution. The behaviors of a gas–solid jet in the riser crossflow were studied through the unsteady numerical simulations. Substantial separation of the jetting gas and solids in the riser crossflow was observed. Mixing of the injected gas and solids with the riser flow was investigated and backmixing of gas and solids was evaluated. In the current numerical study, both the overall hydrodynamics of riser flow and the characteristics of gas–solid jet were reasonably predicted compared with the experimental measurements made at NETL.

  20. Wind Simulation

    Energy Science and Technology Software Center (OSTI)

    2008-12-31

    The Software consists of a spreadsheet written in Microsoft Excel that provides an hourly simulation of a wind energy system, which includes a calculation of wind turbine output as a power-curve fit of wind speed.

  1. CFD Model Development and validation for High Temperature Gas Cooled Reactor Cavity Cooling System (RCCS) Applications

    SciTech Connect (OSTI)

    Hassan, Yassin; Corradini, Michael; Tokuhiro, Akira; Wei, Thomas Y.C.

    2014-07-14

    The Reactor Cavity Cooling Systems (RCCS) is a passive safety system that will be incorporated in the VTHR design. The system was designed to remove the heat from the reactor cavity and maintain the temperature of structures and concrete walls under desired limits during normal operation (steady-state) and accident scenarios. A small scale (1:23) water-cooled experimental facility was scaled, designed, and constructed in order to study the complex thermohydraulic phenomena taking place in the RCCS during steady-state and transient conditions. The facility represents a portion of the reactor vessel with nine stainless steel coolant risers and utilizes water as coolant. The facility was equipped with instrumentation to measure temperatures and flow rates and a general verification was completed during the shakedown. A model of the experimental facility was prepared using RELAP5-3D and simulations were performed to validate the scaling procedure. The experimental data produced during the steady-state run were compared with the simulation results obtained using RELAP5-3D. The overall behavior of the facility met the expectations. The facility capabilities were confirmed to be very promising in performing additional experimental tests, including flow visualization, and produce data for code validation.

  2. Simulation and Non-Simulation Based Human Reliability Analysis Approaches

    SciTech Connect (OSTI)

    Boring, Ronald Laurids; Shirley, Rachel Elizabeth; Joe, Jeffrey Clark; Mandelli, Diego

    2014-12-01

    Part of the U.S. Department of Energy’s Light Water Reactor Sustainability (LWRS) Program, the Risk-Informed Safety Margin Characterization (RISMC) Pathway develops approaches to estimating and managing safety margins. RISMC simulations pair deterministic plant physics models with probabilistic risk models. As human interactions are an essential element of plant risk, it is necessary to integrate human actions into the RISMC risk model. In this report, we review simulation-based and non-simulation-based human reliability assessment (HRA) methods. Chapter 2 surveys non-simulation-based HRA methods. Conventional HRA methods target static Probabilistic Risk Assessments for Level 1 events. These methods would require significant modification for use in dynamic simulation of Level 2 and Level 3 events. Chapter 3 is a review of human performance models. A variety of methods and models simulate dynamic human performance; however, most of these human performance models were developed outside the risk domain and have not been used for HRA. The exception is the ADS-IDAC model, which can be thought of as a virtual operator program. This model is resource-intensive but provides a detailed model of every operator action in a given scenario, along with models of numerous factors that can influence operator performance. Finally, Chapter 4 reviews the treatment of timing of operator actions in HRA methods. This chapter is an example of one of the critical gaps between existing HRA methods and the needs of dynamic HRA. This report summarizes the foundational information needed to develop a feasible approach to modeling human interactions in the RISMC simulations.

  3. Ultrafast Core-Hole Induced Dynamics in Water

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

    with pump-probe measurements. Using a combination of isotope substitution experiments and molecular dynamics simulations, researchers from Sweden, Germany, and the U.S. have shown...

  4. Characterizing Loop Dynamics and Ligand Recognition in Human...

    Office of Scientific and Technical Information (OSTI)

    and relevant to structure-based drug design studies for antiviral compounds. In this work, we present seven generalized Born molecular dynamics simulations of avian (N1)- and ...

  5. Ultrafast Core-Hole Induced Dynamics in Water

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

    isotope substitution experiments and molecular dynamics simulations, researchers from Sweden, Germany, and the U.S. have shown that the ultrafast (0- to 10-fs) dissociation...

  6. Modifications to WRFs dynamical core to improve the treatment...

    Office of Scientific and Technical Information (OSTI)

    Journal Article: Modifications to WRFs dynamical core to improve the treatment of moisture for large-eddy simulations Citation Details In-Document Search Title: Modifications to ...

  7. CFD-based design of the ventilation system for the PHENIX detector

    SciTech Connect (OSTI)

    Parietti, L.; Martin, R.A.; Gregory, W.S.

    1996-10-01

    The three-dimensional flow and thermal fields surrounding the large PHENIX sub-atomic particle detector enclosed in the Major Facility Hall are simulated numerically in this study using the CFX finite volume, commercial, computer code. The predicted fields result from the interaction of an imposed downward ventilation system cooling flow and a buoyancy-driven thermal plume rising from the warm detector. An understanding of the thermal irregularities on the surface of the detector and in the flow surrounding is needed to assess the potential for adverse thermal expansion effects in detector subsystems, and to prevent ingestion of electronics cooling air from hot spots. With a computational model of the thermal fields on and surrounding the detector, HVAC engineers can evaluate and improve the ventilation system design prior to the start of construction. This paper summarizes modeling and results obtained for a conceptual MFH ventilation scheme.

  8. A procedure for the estimation of the numerical uncertainty of CFD calculations based on grid refinement studies

    SciTech Connect (OSTI)

    Eça, L.; Hoekstra, M.

    2014-04-01

    This paper offers a procedure for the estimation of the numerical uncertainty of any integral or local flow quantity as a result of a fluid flow computation; the procedure requires solutions on systematically refined grids. The error is estimated with power series expansions as a function of the typical cell size. These expansions, of which four types are used, are fitted to the data in the least-squares sense. The selection of the best error estimate is based on the standard deviation of the fits. The error estimate is converted into an uncertainty with a safety factor that depends on the observed order of grid convergence and on the standard deviation of the fit. For well-behaved data sets, i.e. monotonic convergence with the expected observed order of grid convergence and no scatter in the data, the method reduces to the well known Grid Convergence Index. Examples of application of the procedure are included. - Highlights: • Estimation of the numerical uncertainty of any integral or local flow quantity. • Least squares fits to power series expansions to handle noisy data. • Excellent results obtained for manufactured solutions. • Consistent results obtained for practical CFD calculations. • Reduces to the well known Grid Convergence Index for well-behaved data sets.

  9. A non-CFD modeling system for computing 3D wind and concentration fields in urban environments

    SciTech Connect (OSTI)

    Nelson, Matthew A; Brown, Michael J; Williams, Michael D; Gowardhan, Akshay; Pardyjak, Eric R

    2010-01-01

    The Quick Urban & Industrial Complex (QUIC) Dispersion Modeling System has been developed to rapidly compute the transport and dispersion of toxic agent releases in the vicinity of buildings. It is composed of an empirical-diagnostic wind solver, an 'urbanized' Lagrangian random-walk model, and a graphical user interface. The code has been used for homeland security and environmental air pollution applications. In this paper, we discuss the wind solver methodology and improvements made to the original Roeckle schemes in order to better capture flow fields in dense built-up areas. The mode1-computed wind and concentration fields are then compared to measurements from several field experiments. Improvements to the QUIC Dispersion Modeling System have been made to account for the inhomogeneous and complex building layouts found in large cities. The logic that has been introduced into the code is described and comparisons of model output to full-scale outdoor urban measurements in Oklahoma City and New York City are given. Although far from perfect, the model agreed fairly well with measurements and in many cases performed equally to CFD codes.

  10. MFIX simulation of NETL/PSRI challenge problem of circulating fluidized bed

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

    Li, Tingwen; Dietiker, Jean-François; Shahnam, Mehrdad

    2012-12-01

    In this paper, numerical simulations of NETL/PSRI challenge problem of circulating fluidized bed (CFB) using the open-source code Multiphase Flow with Interphase eXchange (MFIX) are reported. Two rounds of simulation results are reported including the first-round blind test and the second-round modeling refinement. Three-dimensional high fidelity simulations are conducted to model a 12-inch diameter pilot-scale CFB riser. Detailed comparisons between numerical results and experimental data are made with respect to axial pressure gradient profile, radial profiles of solids velocity and solids mass flux along different radial directions at various elevations for operating conditions covering different fluidization regimes. Overall, the numericalmore » results show that CFD can predict the complex gas–solids flow behavior in the CFB riser reasonably well. In addition, lessons learnt from modeling this challenge problem are presented.« less

  11. MFIX simulation of NETL/PSRI challenge problem of circulating fluidized bed

    SciTech Connect (OSTI)

    Li, Tingwen; Dietiker, Jean-François; Shahnam, Mehrdad

    2012-12-01

    In this paper, numerical simulations of NETL/PSRI challenge problem of circulating fluidized bed (CFB) using the open-source code Multiphase Flow with Interphase eXchange (MFIX) are reported. Two rounds of simulation results are reported including the first-round blind test and the second-round modeling refinement. Three-dimensional high fidelity simulations are conducted to model a 12-inch diameter pilot-scale CFB riser. Detailed comparisons between numerical results and experimental data are made with respect to axial pressure gradient profile, radial profiles of solids velocity and solids mass flux along different radial directions at various elevations for operating conditions covering different fluidization regimes. Overall, the numerical results show that CFD can predict the complex gas–solids flow behavior in the CFB riser reasonably well. In addition, lessons learnt from modeling this challenge problem are presented.

  12. The Adaptive Multi-scale Simulation Infrastructure

    SciTech Connect (OSTI)

    Tobin, William R.

    2015-09-01

    The Adaptive Multi-scale Simulation Infrastructure (AMSI) is a set of libraries and tools developed to support the development, implementation, and execution of general multimodel simulations. Using a minimal set of simulation meta-data AMSI allows for minimally intrusive work to adapt existent single-scale simulations for use in multi-scale simulations. Support for dynamic runtime operations such as single- and multi-scale adaptive properties is a key focus of AMSI. Particular focus has been spent on the development on scale-sensitive load balancing operations to allow single-scale simulations incorporated into a multi-scale simulation using AMSI to use standard load-balancing operations without affecting the integrity of the overall multi-scale simulation.

  13. Dynamic Information Architecture System

    Energy Science and Technology Software Center (OSTI)

    1997-02-12

    The Dynamic Information System (DIAS) is a flexible object-based software framework for concurrent, multidiscplinary modeling of arbitrary (but related) processes. These processes are modeled as interrelated actions caused by and affecting the collection of diverse real-world objects represented in a simulation. The DIAS architecture allows independent process models to work together harmoniously in the same frame of reference and provides a wide range of data ingestion and output capabilities, including Geographic Information System (GIS) typemore » map-based displays and photorealistic visualization of simulations in progress. In the DIAS implementation of the object-based approach, software objects carry within them not only the data which describe their static characteristics, but also the methods, or functions, which describe their dynamic behaviors. There are two categories of objects: (1) Entity objects which have real-world counterparts and are the actors in a simulation, and (2) Software infrastructure objects which make it possible to carry out the simulations. The Entity objects contain lists of Aspect objects, each of which addresses a single aspect of the Entity''s behavior. For example, a DIAS Stream Entity representing a section of a river can have many aspects correspondimg to its behavior in terms of hydrology (as a drainage system component), navigation (as a link in a waterborne transportation system), meteorology (in terms of moisture, heat, and momentum exchange with the atmospheric boundary layer), and visualization (for photorealistic visualization or map type displays), etc. This makes it possible for each real-world object to exhibit any or all of its unique behaviors within the context of a single simulation.« less

  14. Protein Dynamics Hit the Big Screen

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

    Protein Dynamics Hit the Big Screen Protein Dynamics Hit the Big Screen Now playing at a supercomputer near you: proteins in action June 29, 2005 Contact: Dan Krotz, dakrotz@lbl.gov 06tyrosinekinasechanging.jpg This simulation of a tyrosine kinase reveals how the protein changes shape. Scientists from Berkeley Lab and UC Berkeley are using one the world's most powerful computers to simulate how protein molecules move, rotate, and fold as they carry out life's most fundamental tasks.Although they

  15. Plasma Simulation Program

    SciTech Connect (OSTI)

    Greenwald, Martin

    2011-10-04

    Many others in the fusion energy and advanced scientific computing communities participated in the development of this plan. The core planning team is grateful for their important contributions. This summary is meant as a quick overview the Fusion Simulation Program's (FSP's) purpose and intentions. There are several additional documents referenced within this one and all are supplemental or flow down from this Program Plan. The overall science goal of the DOE Office of Fusion Energy Sciences (FES) Fusion Simulation Program (FSP) is to develop predictive simulation capability for magnetically confined fusion plasmas at an unprecedented level of integration and fidelity. This will directly support and enable effective U.S. participation in International Thermonuclear Experimental Reactor (ITER) research and the overall mission of delivering practical fusion energy. The FSP will address a rich set of scientific issues together with experimental programs, producing validated integrated physics results. This is very well aligned with the mission of the ITER Organization to coordinate with its members the integrated modeling and control of fusion plasmas, including benchmarking and validation activities. [1]. Initial FSP research will focus on two critical Integrated Science Application (ISA) areas: ISA1, the plasma edge; and ISA2, whole device modeling (WDM) including disruption avoidance. The first of these problems involves the narrow plasma boundary layer and its complex interactions with the plasma core and the surrounding material wall. The second requires development of a computationally tractable, but comprehensive model that describes all equilibrium and dynamic processes at a sufficient level of detail to provide useful prediction of the temporal evolution of fusion plasma experiments. The initial driver for the whole device model will be prediction and avoidance of discharge-terminating disruptions, especially at high performance, which are a critical impediment to successful operation of machines like ITER. If disruptions prove unable to be avoided, their associated dynamics and effects will be addressed in the next phase of the FSP.

  16. Simulations of fluorescence solvatochromism in substituted PPV oligomers

    Office of Scientific and Technical Information (OSTI)

    from excited state molecular dynamics with implicit solvent (Journal Article) | SciTech Connect Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent Citation Details In-Document Search This content will become publicly available on April 28, 2016 Title: Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent In this study, an efficient

  17. Predictive Dynamic Security Assessment through Advanced Computing

    SciTech Connect (OSTI)

    Huang, Zhenyu; Diao, Ruisheng; Jin, Shuangshuang; Chen, Yousu

    2014-11-30

    Abstract— Traditional dynamic security assessment is limited by several factors and thus falls short in providing real-time information to be predictive for power system operation. These factors include the steady-state assumption of current operating points, static transfer limits, and low computational speed. This addresses these factors and frames predictive dynamic security assessment. The primary objective of predictive dynamic security assessment is to enhance the functionality and computational process of dynamic security assessment through the use of high-speed phasor measurements and the application of advanced computing technologies for faster-than-real-time simulation. This paper presents algorithms, computing platforms, and simulation frameworks that constitute the predictive dynamic security assessment capability. Examples of phasor application and fast computation for dynamic security assessment are included to demonstrate the feasibility and speed enhancement for real-time applications.

  18. Accelerated Molecular Dynamics Methods | Department of Energy

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

    Molecular Dynamics Methods Accelerated Molecular Dynamics Methods This presentation on Accelerated Molecular Dynamics Methods was given at the DOE Theory Focus Session on Hydrogen Storage Materials on May 18, 2006. PDF icon storage_theory_session_voter.pdf More Documents & Publications Simulations of Kinetic Events at the Atomic Scale Transportation, Aging and Disposal Canister System Performance Specification: Revision 1 Waste Characterization, Reduction, and Repackaging Facility (WCRRF)

  19. A laser gyro with a four-mirror square resonator: formulas for simulating the dynamics of the synchronisation zone parameters of the frequencies of counterpropagating waves during the device operation in the self-heating regime

    SciTech Connect (OSTI)

    Bondarenko, E A

    2014-04-28

    For a laser gyro with a four-mirror square resonator we have developed a mathematical model, which allows one to simulate the temporal behaviour of the synchronisation zone parameters of the frequencies of counterpropagating waves in a situation when the device operates in the self-heating regime and is switched-on at different initial temperatures. (laser gyroscopes)

  20. Hybrid Simulator

    Energy Science and Technology Software Center (OSTI)

    2005-10-15

    HybSim (short for Hybrid Simulator) is a flexible, easy to use screening tool that allows the user to quanti the technical and economic benefits of installing a village hybrid generating system and simulates systems with any combination of —Diesel generator sets —Photovoltaic arrays -Wind Turbines and -Battery energy storage systems Most village systems (or small population sites such as villages, remote military bases, small communities, independent or isolated buildings or centers) depend on diesel generationmore » systems for their source of energy. HybSim allows the user to determine other "sources" of energy that can greatly reduce the dollar to kilo-watt hour ratio. Supported by the DOE, Energy Storage Program, HybSim was initially developed to help analyze the benefits of energy storage systems in Alaskan villages. Soon after its development, other sources of energy were added providing the user with a greater range of analysis opportunities and providing the village with potentially added savings. In addition to village systems, HybSim has generated interest for use from military institutions in energy provisions and USAID for international village analysis.« less

  1. CONSORTIUM FOR ADVANCED SIMULATION OF LIGHT WATER REACTORS (CASL...

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

    special session at NURETH-14, the premier T-H conference, with 9 papers on advanced thermal hydraulics * Recently hired former Director for CFD Technology of SIMULIA (leading...

  2. Consortium for Advanced Simulation of Light Water Reactors (CASL...

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

    models are being developed based on higher fidelity CFD methods, and may also include adhesionstrength models16 for the crud's surface layer as well as other "release"...

  3. Gas Diffusion in a Porous Organic Cage: Analysis of Dynamic Pore

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

    Connectivity Using Molecular Dynamics Simulations | Center for Gas SeparationsRelevant to Clean Energy Technologies | Blandine Jerome Diffusion in a Porous Organic Cage: Analysis of Dynamic Pore Connectivity Using Molecular Dynamics Simulations Previous Next List Daniel Holden, Kim E. Jelfs, Abbie Trewin, David J. Willock , Maciej Haranczyk, and Andrew I. Cooper, J. Phys. Chem. C, 118, 12734-12743 (2014) DOI: 10.1021/jp500293s jp-2014-00293s_0010 Abstract: Molecular dynamics simulations were

  4. Photodissociation Dynamics

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

    Photodissociation Dynamics - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs

  5. Strong influence of coadsorbate interaction on CO desorption dynamics on

    Office of Scientific and Technical Information (OSTI)

    Ru(0001) probed by ultrafast x-ray spectroscopy and ab initio simulations (Journal Article) | SciTech Connect Journal Article: Strong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast x-ray spectroscopy and ab initio simulations Citation Details In-Document Search Title: Strong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast x-ray spectroscopy and ab initio simulations We show that coadsorbed oxygen

  6. Observations and simulations improve space weather models

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

    Observations improve space weather models Observations and simulations improve space weather models Researchers used data from the Van Allen Probes to improve a three-dimensional model created by Los Alamos scientists called DREAM3D. June 25, 2014 NASA's Van Allen Probes sample the Earth's magnetosphere. NASA's Van Allen Probes sample the Earth's magnetosphere. The work demonstrated that DREAM3D accurately simulated the behavior of a complex and dynamic event in the radiation belt that was

  7. Observations and simulations improve space weather models

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

    Observations improve space weather models Observations and simulations improve space weather models Researchers used data from the Van Allen Probes to improve a three-dimensional model created by Los Alamos scientists called DREAM3D. June 25, 2014 NASA's Van Allen Probes sample the Earth's magnetosphere. NASA's Van Allen Probes sample the Earth's magnetosphere. The work demonstrated that DREAM3D accurately simulated the behavior of a complex and dynamic event in the radiation belt that was

  8. Scattering Dynamics

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

    Scattering Dynamics - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs Advanced

  9. Chemical Dynamics

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

    Dynamics - Sandia Energy Energy Search Icon Sandia Home Locations Contact Us Employee Locator Energy & Climate Secure & Sustainable Energy Future Stationary Power Energy Conversion Efficiency Solar Energy Wind Energy Water Power Supercritical CO2 Geothermal Natural Gas Safety, Security & Resilience of the Energy Infrastructure Energy Storage Nuclear Power & Engineering Grid Modernization Battery Testing Nuclear Fuel Cycle Defense Waste Management Programs Advanced Nuclear Energy

  10. COARSE-GRID SIMULATION OF REACTING AND NON-REACTING GAS-PARTICLE FLOWS

    SciTech Connect (OSTI)

    Sankaran Sundaresan

    2004-03-01

    The principal goal of this project, funded under the ''DOE Vision 21 Virtual Demonstration Initiative'' is virtual demonstration of circulating fluidized bed performance. We had proposed a ''virtual demonstration tool'', which is based on the open-domain CFD code MFIX. The principal challenge funded through this grant is to devise and implement in this CFD code sound physical models for the rheological characteristics of the gas-particle mixtures. Within the past year, which was the third year of the project, we have made the following specific advances. (a) We have completed a study of the impact of sub-grid models of different levels of detail on the results obtained in coarse-grid simulations of gas-particle flow. (b) We have also completed a study of a model problem to understand the effect of wall friction, which was proved in our earlier work to be very important for stable operation of standpipes in a circulating fluidized bed circuit. These are described in a greater detail in this report.

  11. cfd-overview-steve

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

    TRACC

  12. cfd-overview-steve

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

  13. Transportation Anslysis Simulation System

    Energy Science and Technology Software Center (OSTI)

    2004-08-23

    TRANSIMS version 3.1 is an integrated set of analytical and simulation models and supporting databases. The system is designed to create a virtual metropolitan region with representation of each of the region’s individuals, their activities and the transportation infrastructure they use. TRANSIMS puts into practice a new, disaggregate approach to travel demand modeling using agent-based micro-simulation technology. TRANSIMS methodology creates a virtual metropolitan region with representation of the transportation infrastructure and the population, at themore » level of households and individual travelers. Trips a planned to satisfy the population’s activity pattems at the individual traveler level. TRANSIMS then simulates the movement of travelers and vehicles across the transportation network using multiple modes, including car, transit, bike and walk, on a second-by-second basis. Metropolitan planners must plan growth of their cities according to the stringent transportation system planning requirements of the Interniodal Surface Transportation Efficiency Act of 1991, the Clean Air Act Amendments of 1990 and other similar laws and regulations. These require each state and its metropotitan regions to work together to develop short and long term transportation improvement plans. The plans must (1) estimate the future transportation needs for travelers and goods movements, (2) evaluate ways to manage and reduce congestion, (3) examine the effectiveness of building new roads and transit systems, and (4) limit the environmental impact of the various strategies. The needed consistent and accurate transportation improvement plans require an analytical capability that properly accounts for travel demand, human behavior, traffic and transit operations, major investments, and environmental effects. Other existing planning tools use aggregated information and representative behavior to predict average response and average use of transportation facilities. They do not account for individual traveler response to the dynamic transportation environment. In contrast, TRANSIMS provides disaggregated information that more explicitly represents the complex nature of humans interacting with the transportation system. It first generates a synthetic population that represents individuals and their households in the metropolitan region in a statistically valid way. The demographic makeup and spatial distribution of this synthetic population is derived from census data so that it matches that of the region’s real population. From survey data, a model is built of household and individual activities that may occur at home, in the workplace, school or shopping centers, for example. Trip plans including departure times, travel modes, and specific routes are created for each individual to get to his or her daily activities. TRANSIMS then simulates the movement of millions of individuals, following their trip plans throughout the transportation network, including their use of vehicles such as cars or buses, on a second-by-second basis. The virtual travel in TRANSIMS mimics the traveling and driving behavior of real people in the metropolitan region. The interactions of individual vehicles produce realistic traffic dynamics from which analysts can judge to performance of the transportation sysime and estimate vehicle emissions. Los Alamos, in cooperation with the Department of Transportation, Federal HIghway Administration and the local Metropolitan Planning Offices, has done TRANSIMS micro-simulations of auto traffic patterns in these two urban areas and completed associated scenario-based studies.« less

  14. A COMPUTATIONAL WORKBENCH ENVIRONMENT FOR VIRTUAL POWER PLANT SIMULATION

    SciTech Connect (OSTI)

    Mike Bockelie; Dave Swensen; Martin Denison; Adel Sarofim; Connie Senior

    2004-12-22

    In this report is described the work effort to develop and demonstrate a software framework to support advanced process simulations to evaluate the performance of advanced power systems. Integrated into the framework are a broad range of models, analysis tools, and visualization methods that can be used for the plant evaluation. The framework provides a tightly integrated problem-solving environment, with plug-and-play functionality, and includes a hierarchy of models, ranging from fast running process models to detailed reacting CFD models. The framework places no inherent limitations on the type of physics that can be modeled, numerical techniques, or programming languages used to implement the equipment models, or the type or amount of data that can be exchanged between models. Tools are provided to analyze simulation results at multiple levels of detail, ranging from simple tabular outputs to advanced solution visualization methods. All models and tools communicate in a seamless manner. The framework can be coupled to other software frameworks that provide different modeling capabilities. Three software frameworks were developed during the course of the project. The first framework focused on simulating the performance of the DOE Low Emissions Boiler System Proof of Concept facility, an advanced pulverized-coal combustion-based power plant. The second framework targeted simulating the performance of an Integrated coal Gasification Combined Cycle - Fuel Cell Turbine (IGCC-FCT) plant configuration. The coal gasifier models included both CFD and process models for the commercially dominant systems. Interfacing models to the framework was performed using VES-Open, and tests were performed to demonstrate interfacing CAPE-Open compliant models to the framework. The IGCC-FCT framework was subsequently extended to support Virtual Engineering concepts in which plant configurations can be constructed and interrogated in a three-dimensional, user-centered, interactive, immersive environment. The Virtual Engineering Framework (VEF), in effect a prototype framework, was developed through close collaboration with NETL supported research teams from Iowa State University Virtual Reality Applications Center (ISU-VRAC) and Carnegie Mellon University (CMU). The VEF is open source, compatible across systems ranging from inexpensive desktop PCs to large-scale, immersive facilities and provides support for heterogeneous distributed computing of plant simulations. The ability to compute plant economics through an interface that coupled the CMU IECM tool to the VEF was demonstrated, and the ability to couple the VEF to Aspen Plus, a commercial flowsheet modeling tool, was demonstrated. Models were interfaced to the framework using VES-Open. Tests were performed for interfacing CAPE-Open-compliant models to the framework. Where available, the developed models and plant simulations have been benchmarked against data from the open literature. The VEF has been installed at NETL. The VEF provides simulation capabilities not available in commercial simulation tools. It provides DOE engineers, scientists, and decision makers with a flexible and extensible simulation system that can be used to reduce the time, technical risk, and cost to develop the next generation of advanced, coal-fired power systems that will have low emissions and high efficiency. Furthermore, the VEF provides a common simulation system that NETL can use to help manage Advanced Power Systems Research projects, including both combustion- and gasification-based technologies.

  15. Critical interpretation of CH– and OH– stretching regions for infrared spectra of methanol clusters (CH{sub 3}OH){sub n} (n = 2–5) using self-consistent-charge density functional tight-binding molecular dynamics simulations

    SciTech Connect (OSTI)

    Nishimura, Yoshifumi; Lee, Yuan-Pern; Irle, Stephan; Witek, Henryk A.

    2014-09-07

    Vibrational infrared (IR) spectra of gas-phase O–H???O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the C–H stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the C–H stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ?{sub 3}, ?{sub 9}, and ?{sub 2} C–H stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.

  16. Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence

    SciTech Connect (OSTI)

    Davtyan, Aram; Dama, James F.; Voth, Gregory A.; Andersen, Hans C.

    2015-04-21

    Coarse-grained (CG) models of molecular systems, with fewer mechanical degrees of freedom than an all-atom model, are used extensively in chemical physics. It is generally accepted that a coarse-grained model that accurately describes equilibrium structural properties (as a result of having a well constructed CG potential energy function) does not necessarily exhibit appropriate dynamical behavior when simulated using conservative Hamiltonian dynamics for the CG degrees of freedom on the CG potential energy surface. Attempts to develop accurate CG dynamic models usually focus on replacing Hamiltonian motion by stochastic but Markovian dynamics on that surface, such as Langevin or Brownian dynamics. However, depending on the nature of the system and the extent of the coarse-graining, a Markovian dynamics for the CG degrees of freedom may not be appropriate. In this paper, we consider the problem of constructing dynamic CG models within the context of the Multi-Scale Coarse-graining (MS-CG) method of Voth and coworkers. We propose a method of converting a MS-CG model into a dynamic CG model by adding degrees of freedom to it in the form of a small number of fictitious particles that interact with the CG degrees of freedom in simple ways and that are subject to Langevin forces. The dynamic models are members of a class of nonlinear systems interacting with special heat baths that were studied by Zwanzig [J. Stat. Phys. 9, 215 (1973)]. The properties of the fictitious particles can be inferred from analysis of the dynamics of all-atom simulations of the system of interest. This is analogous to the fact that the MS-CG method generates the CG potential from analysis of equilibrium structures observed in all-atom simulation data. The dynamic models generate a non-Markovian dynamics for the CG degrees of freedom, but they can be easily simulated using standard molecular dynamics programs. We present tests of this method on a series of simple examples that demonstrate that the method provides realistic dynamical CG models that have non-Markovian or close to Markovian behavior that is consistent with the actual dynamical behavior of the all-atom system used to construct the CG model. Both the construction and the simulation of such a dynamic CG model have computational requirements that are similar to those of the corresponding MS-CG model and are good candidates for CG modeling of very large systems.

  17. General Reactive Atomistic Simulation Program

    Energy Science and Technology Software Center (OSTI)

    2004-09-22

    GRASP (General Reactive Atomistic Simulation Program) is primarily intended as a molecular dynamics package for complex force fields, The code is designed to provide good performance for large systems, either in parallel or serial execution mode, The primary purpose of the code is to realistically represent the structural and dynamic properties of large number of atoms on timescales ranging from picoseconds up to a microsecond. Typically the atoms form a representative sample of some material,more » such as an interface between polycrystalline silicon and amorphous silica. GRASP differs from other parallel molecular dynamics codes primarily due to it’s ability to handle relatively complicated interaction potentials and it’s ability to use more than one interaction potential in a single simulation. Most of the computational effort goes into the calculation of interatomic forces, which depend in a complicated way on the positions of all the atoms. The forces are used to integrate the equations of motion forward in time using the so-called velocity Verlet integration scheme. Alternatively, the forces can be used to find a minimum energy configuration, in which case a modified steepest descent algorithm is used.« less

  18. State-of-the Art Simulations of Liquid Phenomena | Argonne Leadership...

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

    32 water molecules The image shows a nitrate anion solvated by 32 water molecules after a molecular dynamics simulation. Spencer Pruitt, Argonne National Laboratory State-of-the...

  19. A Flight Simulator for ATF2 - A Mechanism for International Collaborat...

    Office of Scientific and Technical Information (OSTI)

    We describe here development work towards realizing a 'flight simulator' environment for the shared development and implementation of beam dynamics code. This software exists as a ...

  20. Modeling & Simulation publications

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

    J.D. Kress, and L.A. Collins, "Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics," Physical Review B - Condensed...

  1. Simple Dynamic Gasifier Model That Runs in Aspen Dynamics

    SciTech Connect (OSTI)

    Robinson, P.J.; Luyben, W.L.

    2008-10-15

    Gasification (or partial oxidation) is a vital component of 'clean coal' technology. Sulfur and nitrogen emissions can be reduced, overall energy efficiency is increased, and carbon dioxide recovery and sequestration are facilitated. Gasification units in an electric power generation plant produce a fuel for driving combustion turbines. Gasification units in a chemical plant generate gas, which can be used to produce a wide spectrum of chemical products. Future plants are predicted to be hybrid power/chemical plants with gasification as the key unit operation. The widely used process simulator Aspen Plus provides a library of models that can be used to develop an overall gasifier model that handles solids. So steady-state design and optimization studies of processes with gasifiers can be undertaken. This paper presents a simple approximate method for achieving the objective of having a gasifier model that can be exported into Aspen Dynamics. The basic idea is to use a high molecular weight hydrocarbon that is present in the Aspen library as a pseudofuel. This component should have the same 1:1 hydrogen-to-carbon ratio that is found in coal and biomass. For many plantwide dynamic studies, a rigorous high-fidelity dynamic model of the gasifier is not needed because its dynamics are very fast and the gasifier gas volume is a relatively small fraction of the total volume of the entire plant. The proposed approximate model captures the essential macroscale thermal, flow, composition, and pressure dynamics. This paper does not attempt to optimize the design or control of gasifiers but merely presents an idea of how to dynamically simulate coal gasification in an approximate way.

  2. Large Eddy Simulation (LES) of Engines

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

    Engine Combustion/Modeling/Large Eddy Simulation (LES) of Engines - Large Eddy Simulation (LES) of Enginesadmin2015-10-28T02:19:26+00:00 LES-SN-LES-Eng-Combustion-Modeling-2 The combination of High Performance Computing (HPC) and the Large Eddy Simulation (LES) technique has significant potential to provide new insights into the dynamics of IC-engine flow processes. At the CRF, we integrate the combined merits of HPC and LES in a manner that provides some of the highest-fidelity, most detailed

  3. Large Eddy Simulation (LES) of Engines

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

    Reacting Flow/Modeling/Large Eddy Simulation (LES) of Engines - Large Eddy Simulation (LES) of Enginesadmin2015-10-30T01:57:44+00:00 The combination of high-performance computing (HPC) and the large eddy simulation (LES) technique has significant potential to provide new insights into the dynamics of many types of turbulent combustion processes. The objective of LES development at the CRF is to fully integrate the combined merits of HPC and LES in a manner that provides some of the

  4. Erosion Evaluation of a Slurry Mixer Tank with Computational Fluid Dynamics Methods

    SciTech Connect (OSTI)

    Lee, S

    2006-03-22

    This paper discusses the use of computational fluid dynamics (CFD) methods to understand and characterize erosion of the floor and internal structures in the slurry mixing vessels in the Defense Waste Processing Facility. An initial literature survey helped identify the principal drivers of erosion for a solids laden fluid: the solids content of the working fluid, the regions of recirculation and particle impact with the walls, and the regions of high wall shear. A series of CFD analyses was performed to characterize slurry-flow profiles, wall shear, and particle impingement distributions in key components such as coil restraints and the vessel floor. The calculations showed that the primary locations of high erosion resulting from abrasion were at the leading edge of the coil guide, the tank floor below the insert plate of the coil guide support, and the upstream lead-in plate. These modeling results based on the calculated high shear regions were in excellent agreement with the observed erosion sites in both location and the degree of erosion. Loss of the leading edge of the coil guide due to the erosion damage during the slurry mixing operation did not affect the erosion patterns on the tank floor. Calculations for a lower impeller speed showed similar erosion patterns but significantly reduced wall shear stresses.

  5. Three-dimensional computational fluid dynamics for the Spallation Neutron Source liquid mercury target

    SciTech Connect (OSTI)

    Wendel, M.W.; Siman-Tov, M.

    1998-11-01

    The Spallation Neutron Source (SNS) is a high-power accelerator-based pulsed spallation source being designed by a multilaboratory team led by Oak Ridge National Laboratory (ORNL) to achieve high fluxes of neutrons for scientific experiments. Computational fluid dynamics (CFD) is being used to analyze the SNS design. The liquid-mercury target is subjected to the neutronic (internal) heat generation that results from the proton collisions with the mercury nuclei. The liquid mercury simultaneously serves as the neutronic target medium, transports away the heat generated within itself, and cools the metallic target structure. Recirculation and stagnation zones within the target are of particular concern because of the likelihood that they will result in local hot spots. These zones exist because the most feasible target designs include a complete U-turn flow redirection. Although the primary concern is that the target is adequately cooled, the pressure drop from inlet to outlet must also be considered because pressure drop directly affects structural loading and required pumping power. Based on the current design, a three-dimensional CFD model has been developed that includes the stainless steel target structure, the liquid-mercury target flow, and the liquid-mercury cooling jacket that wraps around the nose of the target.

  6. Capturing Dynamics in the Power Grid: Formulation of Dynamic State Estimation through Data Assimilation

    SciTech Connect (OSTI)

    Zhou, Ning; Huang, Zhenyu; Meng, Da; Elbert, Stephen T.; Wang, Shaobu; Diao, Ruisheng

    2014-03-31

    With the increasing complexity resulting from uncertainties and stochastic variations introduced by intermittent renewable energy sources, responsive loads, mobile consumption of plug-in vehicles, and new market designs, more and more dynamic behaviors are observed in everyday power system operation. To operate a power system efficiently and reliably, it is critical to adopt a dynamic paradigm so that effective control actions can be taken in time. The dynamic paradigm needs to include three fundamental components: dynamic state estimation; look-ahead dynamic simulation; and dynamic contingency analysis (Figure 1). These three components answer three basic questions: where the system is; where the system is going; and how secure the system is against accidents. The dynamic state estimation provides a solid cornerstone to support the other 2 components and is the focus of this study.

  7. Single ion dynamics in molten sodium bromide

    SciTech Connect (OSTI)

    Alcaraz, O.; Trullas, J.; Demmel, F.

    2014-12-28

    We present a study on the single ion dynamics in the molten alkali halide NaBr. Quasielastic neutron scattering was employed to extract the self-diffusion coefficient of the sodium ions at three temperatures. Molecular dynamics simulations using rigid and polarizable ion models have been performed in parallel to extract the sodium and bromide single dynamics and ionic conductivities. Two methods have been employed to derive the ion diffusion, calculating the mean squared displacements and the velocity autocorrelation functions, as well as analysing the increase of the line widths of the self-dynamic structure factors. The sodium diffusion coefficients show a remarkable good agreement between experiment and simulation utilising the polarisable potential.

  8. Assessment of Molecular Modeling & Simulation

    SciTech Connect (OSTI)

    2002-01-03

    This report reviews the development and applications of molecular and materials modeling in Europe and Japan in comparison to those in the United States. Topics covered include computational quantum chemistry, molecular simulations by molecular dynamics and Monte Carlo methods, mesoscale modeling of material domains, molecular-structure/macroscale property correlations like QSARs and QSPRs, and related information technologies like informatics and special-purpose molecular-modeling computers. The panel's findings include the following: The United States leads this field in many scientific areas. However, Canada has particular strengths in DFT methods and homogeneous catalysis; Europe in heterogeneous catalysis, mesoscale, and materials modeling; and Japan in materials modeling and special-purpose computing. Major government-industry initiatives are underway in Europe and Japan, notably in multi-scale materials modeling and in development of chemistry-capable ab-initio molecular dynamics codes.

  9. Building a Particle Simulator

    SciTech Connect (OSTI)

    Weaver, Brian Phillip; Williams, Brian J.

    2015-10-06

    The purpose of this manuscript is to illustrate how to use the simulator we have developed to generate counts from simulated spectra.

  10. Reframing Accelerator Simulations

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

    Simulations Mori-1.png Key Challenges: Use advanced simulation tools to study the feasibility of plasma-based linear colliders and to optimize conceptual designs. Much of the...

  11. LHC RF System Time-Domain Simulation

    SciTech Connect (OSTI)

    Mastorides, T.; Rivetta, C.

    2010-09-14

    Non-linear time-domain simulations have been developed for the Positron-Electron Project (PEP-II) and the Large Hadron Collider (LHC). These simulations capture the dynamic behavior of the RF station-beam interaction and are structured to reproduce the technical characteristics of the system (noise contributions, non-linear elements, and more). As such, they provide useful results and insight for the development and design of future LLRF feedback systems. They are also a valuable tool for the study of diverse longitudinal beam dynamics effects such as coupled-bunch impedance driven instabilities and single bunch longitudinal emittance growth. Results from these studies and related measurements from PEP-II and LHC have been presented in multiple places. This report presents an example of the time-domain simulation implementation for the LHC.

  12. Mechanistic Based DEM Simulation of Particle Attrition in a Jet Cup

    SciTech Connect (OSTI)

    Xu, Wei; DeCroix, David; Sun, Xin

    2014-02-01

    The attrition of particles is a major industrial concern in many fluidization systems as it can have undesired effects on the product quality and on the reliable operation of process equipment. Therefore, to accomodate the screening and selection of catalysts for a specific process in fluidized beds, risers, or cyclone applications, their attrition propensity is usually estimated through jet cup attrition testing, where the test material is subjected to high gas velocities in a jet cup. However, this method is far from perfect despite its popularity, largely due to its inconsistency in different testing set-ups. In order to better understand the jet cup testing results as well as their sensitivity to different operating conditions, a coupled computational fluid dynamic (CFD) - discrete element method (DEM) model has been developed in the current study to investigate the particle attrition in a jet cup and its dependence on various factors, e.g. jet velocity, initial particle size, particle density, and apparatus geometry.

  13. Electricity Portfolio Simulation Model

    Energy Science and Technology Software Center (OSTI)

    2005-09-01

    Stakeholders often have competing interests when selecting or planning new power plants. The purpose of developing this preliminary Electricity Portfolio Simulation Model (EPSim) is to provide a first cut, dynamic methodology and approach to this problem, that can subsequently be refined and validated, that may help energy planners, policy makers, and energy students better understand the tradeoffs associated with competing electricity portfolios. EPSim allows the user to explore competing electricity portfolios annually from 2002 tomore » 2025 in terms of five different criteria: cost, environmental impacts, energy dependence, health and safety, and sustainability. Four additional criteria (infrastructure vulnerability, service limitations, policy needs and science and technology needs) may be added in future versions of the model. Using an analytic hierarchy process (AHP) approach, users or groups of users apply weights to each of the criteria. The default energy assumptions of the model mimic Department of Energy’s (DOE) electricity portfolio to 2025 (EIA, 2005). At any time, the user can compare alternative portfolios to this reference case portfolio.« less

  14. Modifications to WRFs dynamical core to improve the treatment of moisture

    Office of Scientific and Technical Information (OSTI)

    for large-eddy simulations (Journal Article) | SciTech Connect Journal Article: Modifications to WRFs dynamical core to improve the treatment of moisture for large-eddy simulations Citation Details In-Document Search Title: Modifications to WRFs dynamical core to improve the treatment of moisture for large-eddy simulations Yamaguchi and Feingold (2012) note that the cloud fields in their large-eddy simulations (LESs) of marine stratocumulus using the Weather Research and Forecasting (WRF)

  15. Carbon Capture Simulation Initiative

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

    Capture Simulation Initiative Fact sheet More Information Research Team Members Key Contacts Carbon Capture Simulation Initiative The Carbon Capture Simulation Initiative (CCSI) is a partnership among national laboratories, industry, and academic institutions that is developing, demonstrating and deploying state-of-the-art computational modeling and simulation tools to accelerate the development of carbon capture technologies from discovery to development, demonstration, and ultimately the

  16. CCM Continuity Constraint Method: A finite-element computational fluid dynamics algorithm for incompressible Navier-Stokes fluid flows

    SciTech Connect (OSTI)

    Williams, P.T.

    1993-09-01

    As the field of computational fluid dynamics (CFD) continues to mature, algorithms are required to exploit the most recent advances in approximation theory, numerical mathematics, computing architectures, and hardware. Meeting this requirement is particularly challenging in incompressible fluid mechanics, where primitive-variable CFD formulations that are robust, while also accurate and efficient in three dimensions, remain an elusive goal. This dissertation asserts that one key to accomplishing this goal is recognition of the dual role assumed by the pressure, i.e., a mechanism for instantaneously enforcing conservation of mass and a force in the mechanical balance law for conservation of momentum. Proving this assertion has motivated the development of a new, primitive-variable, incompressible, CFD algorithm called the Continuity Constraint Method (CCM). The theoretical basis for the CCM consists of a finite-element spatial semi-discretization of a Galerkin weak statement, equal-order interpolation for all state-variables, a 0-implicit time-integration scheme, and a quasi-Newton iterative procedure extended by a Taylor Weak Statement (TWS) formulation for dispersion error control. Original contributions to algorithmic theory include: (a) formulation of the unsteady evolution of the divergence error, (b) investigation of the role of non-smoothness in the discretized continuity-constraint function, (c) development of a uniformly H{sup 1} Galerkin weak statement for the Reynolds-averaged Navier-Stokes pressure Poisson equation, (d) derivation of physically and numerically well-posed boundary conditions, and (e) investigation of sparse data structures and iterative methods for solving the matrix algebra statements generated by the algorithm.

  17. Dynamics Modelling of Biolistic Gene Guns

    SciTech Connect (OSTI)

    Zhang, M.; Tao, W.; Pianetta, P.A.

    2009-06-04

    The gene transfer process using biolistic gene guns is a highly dynamic process. To achieve good performance, the process needs to be well understood and controlled. Unfortunately, no dynamic model is available in the open literature for analysing and controlling the process. This paper proposes such a model. Relationships of the penetration depth with the helium pressure, the penetration depth with the acceleration distance, and the penetration depth with the micro-carrier radius are presented. Simulations have also been conducted. The results agree well with experimental results in the open literature. The contribution of this paper includes a dynamic model for improving and manipulating performance of the biolistic gene gun.

  18. CFD Modeling and Image Analysis of Exhaled Aerosols due to a Growing Bronchial Tumor: towards Non-Invasive Diagnosis and Treatment of Respiratory Obstructive Diseases

    SciTech Connect (OSTI)

    Xi, Jinxiang; Kim, JongWon; Si, Xiuhua A.; Corley, Richard A.; Kabilan, Senthil; Wang, Shengyu

    2015-02-06

    Diagnosis and prognosis of tumorigenesis are generally performed with CT, PET, or biopsy. Such methods are accurate, but have the limitations of high cost and posing additional health risks to patients. In this study, we introduce an alternative computer aided diagnostic tool that can locate malignant sites caused by tumorigenesis in a non-invasive and low-cost way. Our hypothesis is that exhaled aerosol distribution is unique to lung structure and is sensitive to airway structure vari-ations. With appropriate approaches, it is possible to locate the disease site, determine the disease severity, and subsequently formulate a targeted drug delivery plan to treat the disease. This study numerically evaluated the feasibility of the proposed breath test in an image-based lung model with varying pathological stages of a bronchial squamous tumor. Large eddy simulations and a Lagran-gian tracking approach were used to model respiratory airflows and aerosol dynamics. Respira-tions of tracer aerosols of 1 µm at a flow rate of 20 L/min were simulated, with the distributions of exhaled aerosols recorded on a filter at the mouth exit. Aerosol patterns were quantified with multiple analytical techniques such as concentration disparity, spatial scanning and fractal analysis. We demonstrated that a growing bronchial tumor induced notable variations in both the airflow and exhaled aerosol distribution. These variations became more apparent with increasing tumor severity. The exhaled aerosols exhibited distinctive pattern parameters such as spatial probability, fractal dimension, and multifractal spectrum. Results of this study show that morphometric measures of the exhaled aerosol pattern can be used to detect and monitor the pathological states of respiratory diseases in the upper airway. The proposed breath test also has the potential to locate the site of the disease, which is critical in developing a personalized, site-specific drug de-livery protocol.

  19. CFD modeling and image analysis of exhaled aerosols due to a growing bronchial tumor: Towards non-invasive diagnosis and treatment of respiratory obstructive diseases

    SciTech Connect (OSTI)

    Xi, Jinxiang [Central Michigan Univ., Mount Pleasant, MI (United States); Kim, JongWon [Central Michigan Univ., Mount Pleasant, MI (United States); Si, Xiuhua A. [California Baptist Univ., Riverside, CA (United States); Corley, Richard A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Kabilan, Senthil [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wang, Shengyu [First Affiliated Hospital of Xi'an Medical Univ., Shaanxi (China); Mayo Clinic, Rochester, MN (United States)

    2015-01-01

    Diagnosis and prognosis of tumorigenesis are generally performed with CT, PET, or biopsy. Such methods are accurate, but have the limitations of high cost and posing additional health risks to patients. In this study, we introduce an alternative computer aided diagnostic tool that can locate malignant sites caused by tumorigenesis in a non-invasive and low-cost way. Our hypothesis is that exhaled aerosol distribution is unique to lung structure and is sensitive to airway structure variations. With appropriate approaches, it is possible to locate the disease site, determine the disease severity, and subsequently formulate a targeted drug delivery plan to treat the disease. This study numerically evaluated the feasibility of the proposed breath test in an image-based lung model with varying pathological stages of a bronchial squamous tumor. Large eddy simulations and a Lagrangian tracking approach were used to model respiratory airflows and aerosol dynamics. Respirations of tracer aerosols of 1 ?m at a flow rate of 20 L/min were simulated, with the distributions of exhaled aerosols recorded on a filter at the mouth exit. Aerosol patterns were quantified with multiple analytical techniques such as concentration disparity, spatial scanning and fractal analysis. We demonstrated that a growing bronchial tumor induced notable variations in both the airflow and exhaled aerosol distribution. These variations became more apparent with increasing tumor severity. The exhaled aerosols exhibited distinctive pattern parameters such as spatial probability, fractal dimension, and multifractal spectrum. Results of this study show that morphometric measures of the exhaled aerosol pattern can be used to detect and monitor the pathological states of respiratory diseases in the upper airway. The proposed breath test also has the potential to locate the site of the disease, which is critical in developing a personalized, site-specific drug delivery protocol.

  20. CFD modeling and image analysis of exhaled aerosols due to a growing bronchial tumor: Towards non-invasive diagnosis and treatment of respiratory obstructive diseases

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

    Xi, Jinxiang; Kim, JongWon; Si, Xiuhua A.; Corley, Richard A.; Kabilan, Senthil; Wang, Shengyu

    2015-01-01

    Diagnosis and prognosis of tumorigenesis are generally performed with CT, PET, or biopsy. Such methods are accurate, but have the limitations of high cost and posing additional health risks to patients. In this study, we introduce an alternative computer aided diagnostic tool that can locate malignant sites caused by tumorigenesis in a non-invasive and low-cost way. Our hypothesis is that exhaled aerosol distribution is unique to lung structure and is sensitive to airway structure variations. With appropriate approaches, it is possible to locate the disease site, determine the disease severity, and subsequently formulate a targeted drug delivery plan to treatmore » the disease. This study numerically evaluated the feasibility of the proposed breath test in an image-based lung model with varying pathological stages of a bronchial squamous tumor. Large eddy simulations and a Lagrangian tracking approach were used to model respiratory airflows and aerosol dynamics. Respirations of tracer aerosols of 1 μm at a flow rate of 20 L/min were simulated, with the distributions of exhaled aerosols recorded on a filter at the mouth exit. Aerosol patterns were quantified with multiple analytical techniques such as concentration disparity, spatial scanning and fractal analysis. We demonstrated that a growing bronchial tumor induced notable variations in both the airflow and exhaled aerosol distribution. These variations became more apparent with increasing tumor severity. The exhaled aerosols exhibited distinctive pattern parameters such as spatial probability, fractal dimension, and multifractal spectrum. Results of this study show that morphometric measures of the exhaled aerosol pattern can be used to detect and monitor the pathological states of respiratory diseases in the upper airway. The proposed breath test also has the potential to locate the site of the disease, which is critical in developing a personalized, site-specific drug delivery protocol.« less

  1. Structures and Dynamics in Condensed Systems | The Ames Laboratory

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

    62, 188-196. Abstract Shen B ; Liu C Y ; Jia Y ; Yue G Q ; Ke F S ; Zhao H B ; Chen L Y ; Wang S Y ; Wang C Z ; Ho K M. Molecular dynamics simulation studies of structural and...

  2. Wave Energy Simulation Team Carries Home International Award | Department

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

    of Energy Wave Energy Simulation Team Carries Home International Award Wave Energy Simulation Team Carries Home International Award July 15, 2015 - 1:52pm Addthis Wave Energy Simulation Team Carries Home International Award Alison LaBonte Marine and Hydrokinetic Technology Manager In order to harness the power of waves to generate electricity, engineers must be able to predict how large floating devices will perform in a dynamic environment-that is, in the water among waves. A team sponsored

  3. COLLOQUIUM: Advanced Simulation for Technology Innovation and Science

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

    Discovery | Princeton Plasma Physics Lab 27, 2015, 2:00pm to 3:30pm Colloquia MBG Auditorium COLLOQUIUM: Advanced Simulation for Technology Innovation and Science Discovery Mr. Scott Stanton ANSYS, Inc. I will give an overview of the simulation technologies being developed by ANSYS, the largest provider of simulation software. This overview will include computational fluid dynamics, structural mechanics and computational electromagnetic field analysis. I will then discuss how these solvers

  4. Hybrid function projective synchronization in complex dynamical networks

    SciTech Connect (OSTI)

    Wei, Qiang; Wang, Xing-yuan, E-mail: wangxy@dlut.edu.cn; Hu, Xiao-peng [Faculty of Electronic Information and Electrical Engineering, Dalian University of Technology, Dalian, 116024 (China)] [Faculty of Electronic Information and Electrical Engineering, Dalian University of Technology, Dalian, 116024 (China)

    2014-02-15

    This paper investigates hybrid function projective synchronization in complex dynamical networks. When the complex dynamical networks could be synchronized up to an equilibrium or periodic orbit, a hybrid feedback controller is designed to realize the different component of vector of node could be synchronized up to different desired scaling function in complex dynamical networks with time delay. Hybrid function projective synchronization (HFPS) in complex dynamical networks with constant delay and HFPS in complex dynamical networks with time-varying coupling delay are researched, respectively. Finally, the numerical simulations show the effectiveness of theoretical analysis.

  5. Water dynamics clue to key residues in protein folding

    SciTech Connect (OSTI)

    Gao, Meng [State Key Laboratory for Turbulence and Complex Systems, and Department of Biomedical Engineering, and Center for Theoretical Biology, and Center for Protein Science, Peking University, Beijing 100871 (China)] [State Key Laboratory for Turbulence and Complex Systems, and Department of Biomedical Engineering, and Center for Theoretical Biology, and Center for Protein Science, Peking University, Beijing 100871 (China); Zhu, Huaiqiu, E-mail: hqzhu@pku.edu.cn [State Key Laboratory for Turbulence and Complex Systems, and Department of Biomedical Engineering, and Center for Theoretical Biology, and Center for Protein Science, Peking University, Beijing 100871 (China)] [State Key Laboratory for Turbulence and Complex Systems, and Department of Biomedical Engineering, and Center for Theoretical Biology, and Center for Protein Science, Peking University, Beijing 100871 (China); Yao, Xin-Qiu [State Key Laboratory for Turbulence and Complex Systems, and Department of Biomedical Engineering, and Center for Theoretical Biology, and Center for Protein Science, Peking University, Beijing 100871 (China) [State Key Laboratory for Turbulence and Complex Systems, and Department of Biomedical Engineering, and Center for Theoretical Biology, and Center for Protein Science, Peking University, Beijing 100871 (China); Department of Biophysics, Kyoto University, Sakyo Kyoto 606-8502 (Japan); She, Zhen-Su, E-mail: she@pku.edu.cn [State Key Laboratory for Turbulence and Complex Systems, and Department of Biomedical Engineering, and Center for Theoretical Biology, and Center for Protein Science, Peking University, Beijing 100871 (China)] [State Key Laboratory for Turbulence and Complex Systems, and Department of Biomedical Engineering, and Center for Theoretical Biology, and Center for Protein Science, Peking University, Beijing 100871 (China)

    2010-01-29

    A computational method independent of experimental protein structure information is proposed to recognize key residues in protein folding, from the study of hydration water dynamics. Based on all-atom molecular dynamics simulation, two key residues are recognized with distinct water dynamical behavior in a folding process of the Trp-cage protein. The identified key residues are shown to play an essential role in both 3D structure and hydrophobic-induced collapse. With observations on hydration water dynamics around key residues, a dynamical pathway of folding can be interpreted.

  6. Terascale High-Fidelity Simulations of Turbulent Combustion with Detailed Chemistry: Spray Simulations

    SciTech Connect (OSTI)

    Rutland, Christopher J.

    2009-04-26

    The Terascale High-Fidelity Simulations of Turbulent Combustion (TSTC) project is a multi-university collaborative effort to develop a high-fidelity turbulent reacting flow simulation capability utilizing terascale, massively parallel computer technology. The main paradigm of the approach is direct numerical simulation (DNS) featuring the highest temporal and spatial accuracy, allowing quantitative observations of the fine-scale physics found in turbulent reacting flows as well as providing a useful tool for development of sub-models needed in device-level simulations. Under this component of the TSTC program the simulation code named S3D, developed and shared with coworkers at Sandia National Laboratories, has been enhanced with new numerical algorithms and physical models to provide predictive capabilities for turbulent liquid fuel spray dynamics. Major accomplishments include improved fundamental understanding of mixing and auto-ignition in multi-phase turbulent reactant mixtures and turbulent fuel injection spray jets.

  7. Predissociation dynamics of lithium iodide

    SciTech Connect (OSTI)

    Schmidt, H.; Vangerow, J. von; Stienkemeier, F.; Mudrich, M.; Bogomolov, A. S.; Baklanov, A. V.; Reich, D. M.; Skomorowski, W.; Koch, C. P.

    2015-01-28

    The predissociation dynamics of lithium iodide (LiI) in the first excited A-state is investigated for molecules in the gas phase and embedded in helium nanodroplets, using femtosecond pump-probe photoionization spectroscopy. In the gas phase, the transient Li{sup +} and LiI{sup +} ion signals feature damped oscillations due to the excitation and decay of a vibrational wave packet. Based on high-level ab initio calculations of the electronic structure of LiI and simulations of the wave packet dynamics, the exponential signal decay is found to result from predissociation predominantly at the lowest avoided X-A potential curve crossing, for which we infer a coupling constant V{sub XA} = 650(20) cm{sup ?1}. The lack of a pump-probe delay dependence for the case of LiI embedded in helium nanodroplets indicates fast droplet-induced relaxation of the vibrational excitation.

  8. A Flight Simulator for ATF2 - A Mechanism for International Collaboration

    Office of Scientific and Technical Information (OSTI)

    in the Writing and Deployment of Online Beam Dynamics Algorithms (Conference) | SciTech Connect A Flight Simulator for ATF2 - A Mechanism for International Collaboration in the Writing and Deployment of Online Beam Dynamics Algorithms Citation Details In-Document Search Title: A Flight Simulator for ATF2 - A Mechanism for International Collaboration in the Writing and Deployment of Online Beam Dynamics Algorithms The goals of ATF2 are to test a novel compact final focus optics design with

  9. Dynamic pathways for viral capsid assembly

    SciTech Connect (OSTI)

    Hagan, Michael F.; Chandler, David

    2006-02-09

    We develop a class of models with which we simulate the assembly of particles into T1 capsid-like objects using Newtonian dynamics. By simulating assembly for many different values of system parameters, we vary the forces that drive assembly. For some ranges of parameters, assembly is facile, while for others, assembly is dynamically frustrated by kinetic traps corresponding to malformed or incompletely formed capsids. Our simulations sample many independent trajectories at various capsomer concentrations, allowing for statistically meaningful conclusions. Depending on subunit (i.e., capsomer) geometries, successful assembly proceeds by several mechanisms involving binding of intermediates of various sizes. We discuss the relationship between these mechanisms and experimental evaluations of capsid assembly processes.

  10. Understanding Islamist political violence through computational social simulation

    SciTech Connect (OSTI)

    Watkins, Jennifer H; Mackerrow, Edward P; Patelli, Paolo G; Eberhardt, Ariane; Stradling, Seth G

    2008-01-01

    Understanding the process that enables political violence is of great value in reducing the future demand for and support of violent opposition groups. Methods are needed that allow alternative scenarios and counterfactuals to be scientifically researched. Computational social simulation shows promise in developing 'computer experiments' that would be unfeasible or unethical in the real world. Additionally, the process of modeling and simulation reveals and challenges assumptions that may not be noted in theories, exposes areas where data is not available, and provides a rigorous, repeatable, and transparent framework for analyzing the complex dynamics of political violence. This paper demonstrates the computational modeling process using two simulation techniques: system dynamics and agent-based modeling. The benefits and drawbacks of both techniques are discussed. In developing these social simulations, we discovered that the social science concepts and theories needed to accurately simulate the associated psychological and social phenomena were lacking.

  11. Dynamics of polydots: Soft luminescent polymeric nanoparticles

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

    Maskey, Sabina; Osti, Naresh C.; Grest, Gary S.; Perahia, Dvora

    2016-03-04

    The conformation and dynamics of luminescent polymers collapsed into nanoparticles or polydots were studied using fully atomistic molecular dynamics (MD) simulations, providing a first insight into their internal dynamics. Controlling the conformation and dynamics of confined polymers is essential for realization of the full potential of polydots in nanomedicine and biotechnology. Specifically, the shape and internal dynamics of polydots that consist of highly rigid dialkyl p-phenylene ethynylene (PPE) are probed as a function of temperature. At room temperature, the polydots are spherical without any correlations between the aromatic rings on the PPE backbone. With increasing temperature, they expand and becomemore » slightly aspherical; however, the polymers remain confined. The coherent dynamic structure factor reveals that the internal motion of the polymer backbone is arrested, and the side chains dominate the internal dynamics of the polydots. Lastly, these new soft nanoparticles retain their overall shape and dynamics over an extended temperature range, and their conformation is tunable via their degree of expansion.« less

  12. Electrical Circuit Simulation Code

    Energy Science and Technology Software Center (OSTI)

    2001-08-09

    Massively-Parallel Electrical Circuit Simulation Code. CHILESPICE is a massively-arallel distributed-memory electrical circuit simulation tool that contains many enhanced radiation, time-based, and thermal features and models. Large scale electronic circuit simulation. Shared memory, parallel processing, enhance convergence. Sandia specific device models.

  13. Weld arc simulator

    DOE Patents [OSTI]

    Burr, Melvin J. (Westminster, CO)

    1990-01-30

    An arc voltage simulator for an arc welder permits the welder response to a variation in arc voltage to be standardized. The simulator uses a linear potentiometer connected to the electrode to provide a simulated arc voltage at the electrode that changes as a function of electrode position.

  14. DREAM3D simulations of inner-belt dynamics

    SciTech Connect (OSTI)

    Cunningham, Gregory Scott

    2015-05-26

    A 1973 paper by Lyons and Thorne explains the two-belt structure for electrons in the inner magnetosphere as a balance between inward radial diffusion and loss to the atmosphere, where the loss to the atmosphere is enabled by pitch-angle scattering from Coulomb and wave-particle interactions. In the 1973 paper, equilibrium solutions to a decoupled set of 1D radial diffusion equations, one for each value of the first invariant of motion, ?, were computed to produce the equilibrium two-belt structure. Each 1D radial diffusion equation incorporated an L-and ?-dependent `lifetime' due to the Coulomb and wave-particle interactions. This decoupling of the problem is appropriate under the assumption that radial diffusion is slow in comparison to pitch-angle scattering. However, for some values of ? and L the lifetime associated with pitch-angle scattering is comparable to the timescale associated with radial diffusion, suggesting that the true equilibrium solutions might reflect `coupled modes' involving pitch-angle scattering and radial diffusion and thus requiring a 3D diffusion model. In the work we show here, we have computed the equilibrium solutions using our 3D diffusion model, DREAM3D, that allows for such coupling. We find that the 3D equilibrium solutions are quite similar to the solutions shown in the 1973 paper when we use the same physical models for radial diffusion and pitch-angle scattering from hiss. However, we show that the equilibrium solutions are quite sensitive to various aspects of the physics model employed in the 1973 paper that can be improved, suggesting that additional work needs to be done to understand the two-belt structure.

  15. Large-Scale First-Principles Molecular Dynamics Simulations on...

    Office of Scientific and Technical Information (OSTI)

    Qbox is an FPMD implementation specifically designed for large-scale parallel platforms such as BlueGeneL. Strong scaling tests for a Materials Science application show an 86% ...

  16. Communication Simulations for Power System Applications

    SciTech Connect (OSTI)

    Fuller, Jason C.; Ciraci, Selim; Daily, Jeffrey A.; Fisher, Andrew R.; Hauer, Matthew L.

    2013-05-29

    New smart grid technologies and concepts, such as dynamic pricing, demand response, dynamic state estimation, and wide area monitoring, protection, and control, are expected to require considerable communication resources. As the cost of retrofit can be high, future power grids will require the integration of high-speed, secure connections with legacy communication systems, while still providing adequate system control and security. While considerable work has been performed to create co-simulators for the power domain with load models and market operations, limited work has been performed in integrating communications directly into a power domain solver. The simulation of communication and power systems will become more important as the two systems become more inter-related. This paper will discuss ongoing work at Pacific Northwest National Laboratory to create a flexible, high-speed power and communication system co-simulator for smart grid applications. The framework for the software will be described, including architecture considerations for modular, high performance computing and large-scale scalability (serialization, load balancing, partitioning, cross-platform support, etc.). The current simulator supports the ns-3 (telecommunications) and GridLAB-D (distribution systems) simulators. Ongoing and future work will be described, including planned future expansions for a traditional transmission solver. A test case using the co-simulator, utilizing a transactive demand response system created for the Olympic Peninsula and AEP gridSMART demonstrations, requiring two-way communication between distributed and centralized market devices, will be used to demonstrate the value and intended purpose of the co-simulation environment.

  17. Design, construction and evaluation of a simulated geothermal flow system

    SciTech Connect (OSTI)

    Mackanic, J.C.

    1980-07-28

    A system was designed and built to simulate the flow from a geothermal well. The simulated flow will be used to power a Lysholm engine, the performance of which will then be evaluated for different simulated geothermal flows. Two main subjects are covered: 1) the design, construction and evaluation of the behavior of the system that simulates the geothermal flow; included in that topic is a discussion of the probable behavior of the Lysholm engine when it is put into operation, and 2) the investigation of the use of dynamic modeling techniques to determine whether they can provide a suitable means for predicting the behavior of the system.

  18. Drama in Dynamics: Boom, Splash, and Speed

    SciTech Connect (OSTI)

    Heather Marie Netzloff

    2004-12-19

    The full nature of chemistry and physics cannot be captured by static calculations alone. Dynamics calculations allow the simulation of time-dependent phenomena. This facilitates both comparisons with experimental data and the prediction and interpretation of details not easily obtainable from experiments. Simulations thus provide a direct link between theory and experiment, between microscopic details of a system and macroscopic observed properties. Many types of dynamics calculations exist. The most important distinction between the methods and the decision of which method to use can be described in terms of the size and type of molecule/reaction under consideration and the type and level of accuracy required in the final properties of interest. These considerations must be balanced with available computational codes and resources as simulations to mimic ''real-life'' may require many time steps. As indicated in the title, the theme of this thesis is dynamics. The goal is to utilize the best type of dynamics for the system under study while trying to perform dynamics in the most accurate way possible. As a quantum chemist, this involves some level of first principles calculations by default. Very accurate calculations of small molecules and molecular systems are now possible with relatively high-level ab initio quantum chemistry. For example, a quantum chemical potential energy surface (PES) can be developed ''on-the-fly'' with dynamic reaction path (DRP) methods. In this way a classical trajectory is developed without prior knowledge of the PES. In order to treat solvation processes and the condensed phase, large numbers of molecules are required, especially in predicting bulk behavior. The Effective Fragment Potential (EFP) method for solvation decreases the cost of a fully quantum mechanical calculation by dividing a chemical system into an ab initio region that contains the solute and an ''effective fragment'' region that contains the remaining solvent molecules. But, despite the reduced cost relative to fully QM calculations, the EFP method, due to its complex, QM-based potential, does require more computation time than simple interaction potentials, especially when the method is used for large scale molecular dynamics simulations. Thus, the EFP method was parallelized to facilitate these calculations within the quantum chemistry program GAMESS. The EFP method provides relative energies and structures that are in excellent agreement with the analogous fully quantum results for small water clusters. The ability of the method to predict bulk water properties with a comparable accuracy is assessed by performing EFP molecular dynamics simulations. Molecular dynamics simulations can provide properties that are directly comparable with experimental results, for example radial distribution functions. The molecular PES is a fundamental starting point for chemical reaction dynamics. Many methods can be used to obtain a PES; for example, assuming a global functional form for the PES or, as mentioned above, performing ''on-the-fly'' dynamics with Al or semi-empirical calculations at every molecular configuration. But as the size of the system grows, using electronic structure theory to build a PES and, therefore, study reaction dynamics becomes virtually impossible. The program Grow builds a PES as an interpolation of Al data; the goal is to attempt to produce an accurate PES with the smallest number of Al calculations. The Grow-GAMESS interface was developed to obtain the Al data from GAMESS. Classical or quantum dynamics can be performed on the resulting surface. The interface includes the novel capability to build multi-reference PESs; these types of calculations are applicable to problems ranging from atmospheric chemistry to photochemical reaction mechanisms in organic and inorganic chemistry to fundamental biological phenomena such as photosynthesis.

  19. Regional Transportation Simulation Tool for Emergency Planning

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

    rtstep-diag TRACC RESEARCH Computational Fluid Dynamics Computational Structural Mechanics Transportation Systems Modeling Regional Transportation Simulation Tool for Emergency Evacuation Planning (Click to play movie) Large-scale evacuations from major cities during no-notice events - such as chemical or radiological attacks, hazardous material spills, or earthquakes - have an obvious impact on large regions rather than on just the directly affected area. The scope of impact includes the

  20. Real Time Simulation of Power Grid Disruptions

    SciTech Connect (OSTI)

    Chinthavali, Supriya; Dimitrovski, Aleksandar D; Fernandez, Steven J; Groer, Christopher S; Nutaro, James J; Olama, Mohammed M; Omitaomu, Olufemi A; Shankar, Mallikarjun; Spafford, Kyle L; Vacaliuc, Bogdan

    2012-11-01

    DOE-OE and DOE-SC workshops (Reference 1-3) identified the key power grid problem that requires insight addressable by the next generation of exascale computing is coupling of real-time data streams (1-2 TB per hour) as the streams are ingested to dynamic models. These models would then identify predicted disruptions in time (2-4 seconds) to trigger the smart grid s self healing functions. This project attempted to establish the feasibility of this approach and defined the scientific issues, and demonstrated example solutions to important smart grid simulation problems. These objectives were accomplished by 1) using the existing frequency recorders on the national grid to establish a representative and scalable real-time data stream; 2) invoking ORNL signature identification algorithms; 3) modeling dynamically a representative region of the Eastern interconnect using an institutional cluster, measuring the scalability and computational benchmarks for a national capability; and 4) constructing a prototype simulation for the system s concept of smart grid deployment. The delivered ORNL enduring capability included: 1) data processing and simulation metrics to design a national capability justifying exascale applications; 2) Software and intellectual property built around the example solutions; 3) demonstrated dynamic models to design few second self-healing.

  1. Current scaling of axially radiated power in dynamic hohlraums and dynamic hohlraum load design for ZR.

    SciTech Connect (OSTI)

    Mock, Raymond Cecil; Nash, Thomas J.; Sanford, Thomas W. L.

    2007-03-01

    We present designs for dynamic hohlraum z-pinch loads on the 28 MA, 140 ns driver ZR. The scaling of axially radiated power with current in dynamic hohlraums is reviewed. With adequate stability on ZR this scaling indicates that 30 TW of axially radiated power should be possible. The performance of the dynamic hohlraum load on the 20 MA, 100 ns driver Z is extensively reviewed. The baseline z-pinch load on Z is a nested tungsten wire array imploding onto on-axis foam. Data from a variety of x-ray diagnostics fielded on Z are presented. These diagnostics include x-ray diodes, bolometers, fast x-ray imaging cameras, and crystal spectrometers. Analysis of these data indicates that the peak dynamic radiation temperature on Z is between 250 and 300 eV from a diameter less than 1 mm. Radiation from the dynamic hohlraum itself or from a radiatively driven pellet within the dynamic hohlraum has been used to probe a variety of matter associated with the dynamic hohlraum: the tungsten z-pinch itself, tungsten sliding across the end-on apertures, a titanium foil over the end aperture, and a silicon aerogel end cap. Data showing the existence of asymmetry in radiation emanating from the two ends of the dynamic hohlraum is presented, along with data showing load configurations that mitigate this asymmetry. 1D simulations of the dynamic hohlraum implosion are presented and compared to experimental data. The simulations provide insight into the dynamic hohlraum behavior but are not necessarily a reliable design tool because of the inherently 3D behavior of the imploding nested tungsten wire arrays.

  2. Reactor refueling machine simulator

    SciTech Connect (OSTI)

    Rohosky, T.L.; Swidwa, K.J.

    1987-10-13

    This patent describes in combination: a nuclear reactor; a refueling machine having a bridge, trolley and hoist each driven by a separate motor having feedback means for generating a feedback signal indicative of movement thereof. The motors are operable to position the refueling machine over the nuclear reactor for refueling the same. The refueling machine also has a removable control console including means for selectively generating separate motor signals for operating the bridge, trolley and hoist motors and for processing the feedback signals to generate an indication of the positions thereof, separate output leads connecting each of the motor signals to the respective refueling machine motor, and separate input leads for connecting each of the feedback means to the console; and a portable simulator unit comprising: a single simulator motor; a single simulator feedback signal generator connected to the simulator motor for generating a simulator feedback signal in response to operation of the simulator motor; means for selectively connecting the output leads of the console to the simulator unit in place of the refueling machine motors, and for connecting the console input leads to the simulator unit in place of the refueling machine motor feedback means; and means for driving the single simulator motor in response to any of the bridge, trolley or hoist motor signals generated by the console and means for applying the simulator feedback signal to the console input lead associated with the motor signal being generated by the control console.

  3. Dynamic Testing of Gasifier Refractory

    SciTech Connect (OSTI)

    Michael D. Mann; Devdutt Shukla; John P. Hurley

    2003-09-27

    The University of North Dakota (UND) Chemical Engineering Department in conjunction with the UND Energy & Environmental Research Center (EERC) have initiated a program to thoroughly examine the combined chemical (reaction and phase change) and physical (erosion) effects experienced by a variety of refractory materials during both normal operation and thermal cycling under slagging coal gasification conditions. The goal of this work is to devise a mechanism of refractory loss under these conditions. The controlled-atmospheric dynamic corrodent application furnace (CADCAF) is being utilized to simulate refractory/slag interactions under dynamic conditions that more realistically simulate the environment in a slagging coal gasifier than any of the static tests used previously by refractory manufacturers and researchers. Shakedown testing of the CADCAF is in progress. Samples of slag and refractory from the Tampa Electric Polk Power Station have been obtained for testing in the CADCAF. The slag has been dried and sieved to the size needed for our flowing slag corrosion tests. Testing is expected to begin in October.

  4. Dynamic Testing of Gasifier Refractory

    SciTech Connect (OSTI)

    Michael D. Mann; Devdutt Shukla; Xi Hong; John P. Hurley

    2004-09-27

    The University of North Dakota (UND) Chemical Engineering Department in conjunction with the UND Energy & Environmental Research Center (EERC) have initiated a program to thoroughly examine the combined chemical (reaction and phase change) and physical (erosion) effects experienced by a variety of refractory materials during both normal operation and thermal cycling under slagging coal gasification conditions. The goal of this work is to devise a mechanism of refractory loss under these conditions. The controlled-atmospheric dynamic corrodent application furnace (CADCAF) is being utilized to simulate refractory/slag interactions under dynamic conditions that more realistically simulate the environment in a slagging coal gasifier than any of the static tests used previously by refractory manufacturers and researchers. Shakedown testing of the CADCAF has been completed. Samples of slag and refractory from the Tampa Electric Polk Power Station have been obtained for testing in the CADCAF. The slag has been dried and sieved to the size needed for our flowing slag corrosion tests. Screening tests are in currently in progress. Detailed analysis of corrosion rates from the first tests is in progress.

  5. Handbook on dynamics of jointed structures.

    SciTech Connect (OSTI)

    Ames, Nicoli M.; Lauffer, James P.; Jew, Michael D.; Segalman, Daniel Joseph; Gregory, Danny Lynn; Starr, Michael James; Resor, Brian Ray

    2009-07-01

    The problem of understanding and modeling the complicated physics underlying the action and response of the interfaces in typical structures under dynamic loading conditions has occupied researchers for many decades. This handbook presents an integrated approach to the goal of dynamic modeling of typical jointed structures, beginning with a mathematical assessment of experimental or simulation data, development of constitutive models to account for load histories to deformation, establishment of kinematic models coupling to the continuum models, and application of finite element analysis leading to dynamic structural simulation. In addition, formulations are discussed to mitigate the very short simulation time steps that appear to be required in numerical simulation for problems such as this. This handbook satisfies the commitment to DOE that Sandia will develop the technical content and write a Joints Handbook. The content will include: (1) Methods for characterizing the nonlinear stiffness and energy dissipation for typical joints used in mechanical systems and components. (2) The methodology will include practical guidance on experiments, and reduced order models that can be used to characterize joint behavior. (3) Examples for typical bolted and screw joints will be provided.

  6. A combustion model for IC engine combustion simulations with multi-component fuels

    SciTech Connect (OSTI)

    Ra, Youngchul; Reitz, Rolf D.

    2011-01-15

    Reduced chemical kinetic mechanisms for the oxidation of representative surrogate components of a typical multi-component automotive fuel have been developed and applied to model internal combustion engines. Starting from an existing reduced mechanism for primary reference fuel (PRF) oxidation, further improvement was made by including additional reactions and by optimizing reaction rate constants of selected reactions. Using a similar approach to that used to develop the reduced PRF mechanism, reduced mechanisms for the oxidation of n-tetradecane, toluene, cyclohexane, dimethyl ether (DME), ethanol, and methyl butanoate (MB) were built and combined with the PRF mechanism to form a multi-surrogate fuel chemistry (MultiChem) mechanism. The final version of the MultiChem mechanism consists of 113 species and 487 reactions. Validation of the present MultiChem mechanism was performed with ignition delay time measurements from shock tube tests and predictions by comprehensive mechanisms available in the literature. A combustion model was developed to simulate engine combustion with multi-component fuels using the present MultiChem mechanism, and the model was applied to simulate HCCI and DI engine combustion. The results show that the present multi-component combustion model gives reliable performance for combustion predictions, as well as computational efficiency improvements through the use of reduced mechanism for multi-dimensional CFD simulations. (author)

  7. Fast Analysis and Simulation Team | NISAC

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

    NISACFast Analysis and Simulation Team

  8. Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis

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

    Savara, Aditya Ashi; Daw, C. Stuart; Xiong, Qingang; Gur, Sourav; Danielson, Thomas L.; Hin, Celine N.; Pannala, Sreekanth; Frantziskonis, George N.

    2016-01-28

    We propose a wavelet-based scheme that encodes the essential dynamics of discrete microscale surface reactions in a form that can be coupled with continuum macroscale flow simulations with high computational efficiency. This makes it possible to simulate the dynamic behavior of reactor-scale heterogeneous catalysis without requiring detailed concurrent simulations at both the surface and continuum scales using different models. Our scheme is based on the application of wavelet-based surrogate time series that encodes the essential temporal and/or spatial fine-scale dynamics at the catalyst surface. The encoded dynamics are then used to generate statistically equivalent, randomized surrogate time series, which canmore » be linked to the continuum scale simulation. As a result, we illustrate an application of this approach using two different kinetic Monte Carlo simulations with different characteristic behaviors typical for heterogeneous chemical reactions.« less

  9. Numerical simulations of strong incompressible magnetohydrodynamic turbulence

    SciTech Connect (OSTI)

    Mason, J.; Cattaneo, F.; Perez, J. C.; Boldyrev, S.

    2012-05-15

    Magnetised plasma turbulence pervades the universe and is likely to play an important role in a variety of astrophysical settings. Magnetohydrodynamics (MHD) provides the simplest theoretical framework in which phenomenological models for the turbulent dynamics can be built. Numerical simulations of MHD turbulence are widely used to guide and test the theoretical predictions; however, simulating MHD turbulence and accurately measuring its scaling properties is far from straightforward. Computational power limits the calculations to moderate Reynolds numbers and often simplifying assumptions are made in order that a wider range of scales can be accessed. After describing the theoretical predictions and the numerical approaches that are often employed in studying strong incompressible MHD turbulence, we present the findings of a series of high-resolution direct numerical simulations. We discuss the effects that insufficiencies in the computational approach can have on the solution and its physical interpretation.

  10. Modeling & Simulation

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

    Modeling & Simulation Modeling & Simulation Research into alternative forms of energy, especially energy security, is one of the major national security imperatives of this century. Get Expertise David Harradine Physical Chemistry and Applied Spectroscopy Email Josh Smith Chemistry Communications Email The inherent knowledge of transformation has beguiled sorcerers and scientists alike. Data Analysis and Modeling & Simulation for the Chemical Sciences Project Description Almos every

  11. Device Simulation Tool - JCAP

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

    PAZ0036_v2.jpg Device Simulation Tool Research Why Solar Fuels Goals & Objectives Thrust 1 Thrust 2 Thrust 3 Thrust 4 Publications Research Highlights Videos Innovations User Facilities Expert Team Benchmarking Database Device Simulation Tool XPS Spectral Database Research Introduction Why Solar Fuels? Goals & Objectives Thrusts Thrust 1 Thrust 2 Thrust 3 Thrust 4 Library Publications Research Highlights Videos Resources User Facilities Expert Team Benchmarking Database Device Simulation

  12. Modeling & Simulation publications

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

    Modeling & Simulation » Modeling & Simulation Publications Modeling & Simulation publications Research into alternative forms of energy, especially energy security, is one of the major national security imperatives of this century. Get Expertise David Harradine Physical Chemistry and Applied Spectroscopy Email Josh Smith Chemistry Email The inherent knowledge of transformation has beguiled sorcerers and scientists alike. D.A. Horner, F. Lambert, J.D. Kress, and L.A. Collins,

  13. Advanced Simulation Capability for

    Office of Environmental Management (EM)

    Advanced Simulation & Computing pro- grams as well as collaborating with the Offices of Science, Fossil Energy, and Nuclear Energy. Challenge Current groundwater and soil...

  14. Whole Building Energy Simulation

    Broader source: Energy.gov [DOE]

    Whole building energy simulation, also referred to as energy modeling, can and should be incorporated early during project planning to provide energy impact feedback for which design considerations...

  15. Brownian dynamics without Green's functions

    SciTech Connect (OSTI)

    Delong, Steven; Donev, Aleksandar; Usabiaga, Florencio Balboa; Delgado-Buscalioni, Rafael; Griffith, Boyce E.; Leon H. Charney Division of Cardiology, Department of Medicine, New York University School of Medicine, New York, New York 10016

    2014-04-07

    We develop a Fluctuating Immersed Boundary (FIB) method for performing Brownian dynamics simulations of confined particle suspensions. Unlike traditional methods which employ analytical Green's functions for Stokes flow in the confined geometry, the FIB method uses a fluctuating finite-volume Stokes solver to generate the action of the response functions “on the fly.” Importantly, we demonstrate that both the deterministic terms necessary to capture the hydrodynamic interactions among the suspended particles, as well as the stochastic terms necessary to generate the hydrodynamically correlated Brownian motion, can be generated by solving the steady Stokes equations numerically only once per time step. This is accomplished by including a stochastic contribution to the stress tensor in the fluid equations consistent with fluctuating hydrodynamics. We develop novel temporal integrators that account for the multiplicative nature of the noise in the equations of Brownian dynamics and the strong dependence of the mobility on the configuration for confined systems. Notably, we propose a random finite difference approach to approximating the stochastic drift proportional to the divergence of the configuration-dependent mobility matrix. Through comparisons with analytical and existing computational results, we numerically demonstrate the ability of the FIB method to accurately capture both the static (equilibrium) and dynamic properties of interacting particles in flow.

  16. Dynamic analysis of tension-leg platforms

    SciTech Connect (OSTI)

    Morgan, J.R.

    1983-01-01

    The dynamic response of tension-leg platforms subjected to wave loading was investigated using a deterministic dynamic analysis. The model employed in this study is based on coupled nonlinear stiffness coefficients and closed form inertia and drag forcing functions derived using Morison's equation. The forcing functions include relative motion behavior between the fluid particles and the structure. These forcing functions are integrated manually thereby avoiding the need for expensive numerical integration. A set of coupled nonlinear differential equations was integrated sequentially in the time domain using the Newmark beta-method. A computer program was developed to simulate the time history response of the platform motion.

  17. Shared and Dynamic Libraries

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

    flag instructs the compiler wrappers (i.e., ftn, cc, CC) to prepare a dynamically linked executable. edison01% ftn -dynamic -o dynexample.x dynexample.f90 There used to be...

  18. Shared and Dynamic Libraries

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

    Shared and Dynamic Libraries Shared and Dynamic Libraries The Hopper system can support applications that use dynamic shared libraries (DSL) on the compute nodes. Some "out-of-the-box" applications require DSLs and some popular applications like Python use DSLs as well. Using System Shared and Dynamic Libraries "System" DSLs include those that support software packages found in "typical" Linux distributions, e.g. Python and Perl. To build an application that will

  19. Synergia: a modern tool for accelerator physics simulation

    SciTech Connect (OSTI)

    Spentzouris, P.; Amundson, J.; /Fermilab

    2004-10-01

    High precision modeling of space-charge effects, together with accurate treatment of single-particle dynamics, is essential for designing future accelerators as well as optimizing the performance of existing machines. Synergia is a high-fidelity parallel beam dynamics simulation package with fully three dimensional space-charge capabilities and a higher order optics implementation. We describe the computational techniques, the advanced human interface, and the parallel performance obtained using large numbers of macroparticles.

  20. Quantum simulation of dissipative processes without reservoir engineering

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

    Di Candia, R.; Pedernales, J. S.; del Campo, A.; Solano, E.; Casanova, J.

    2015-05-29

    We present a quantum algorithm to simulate general finite dimensional Lindblad master equations without the requirement of engineering the system-environment interactions. The proposed method is able to simulate both Markovian and non-Markovian quantum dynamics. It consists in the quantum computation of the dissipative corrections to the unitary evolution of the system of interest, via the reconstruction of the response functions associated with the Lindblad operators. Our approach is equally applicable to dynamics generated by effectively non-Hermitian Hamiltonians. We confirm the quality of our method providing specific error bounds that quantify its accuracy.

  1. Radiation detector spectrum simulator

    DOE Patents [OSTI]

    Wolf, M.A.; Crowell, J.M.

    1985-04-09

    A small battery operated nuclear spectrum simulator having a noise source generates pulses with a Gaussian distribution of amplitudes. A switched dc bias circuit cooperating therewith to generate several nominal amplitudes of such pulses and a spectral distribution of pulses that closely simulates the spectrum produced by a radiation source such as Americium 241.

  2. Radio Channel Simulator (RCSM)

    Energy Science and Technology Software Center (OSTI)

    2007-01-31

    This is a simulation package for making site specific predictions of radio signal strength. The software computes received power at discrete grid points as a function of the transmitter location and propagation environment. It is intended for use with wireless network simulation packages and to support wireless network deployments.

  3. Radiation detector spectrum simulator

    DOE Patents [OSTI]

    Wolf, Michael A. (Los Alamos, NM); Crowell, John M. (Los Alamos, NM)

    1987-01-01

    A small battery operated nuclear spectrum simulator having a noise source nerates pulses with a Gaussian distribution of amplitudes. A switched dc bias circuit cooperating therewith generates several nominal amplitudes of such pulses and a spectral distribution of pulses that closely simulates the spectrum produced by a radiation source such as Americium 241.

  4. Damselfly Network Simulator

    Energy Science and Technology Software Center (OSTI)

    2014-04-01

    Damselfly is a model-based parallel network simulator. It can simulate communication patterns of High Performance Computing applications on different network topologies. It outputs steady-state network traffic for a communication pattern, which can help in studying network congestion and its impact on performance.

  5. NYC Taxi Drive Cycle Development and Simulation Study | Department of

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

    Energy NYC Taxi Drive Cycle Development and Simulation Study NYC Taxi Drive Cycle Development and Simulation Study 2012 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Program Annual Merit Review and Peer Evaluation Meeting PDF icon vss073_jones_2012_o.pdf More Documents & Publications Dynamometer Testing of USPS EV Conversions Vehicle Technologies Office Merit Review 2014: Dynamic Feasibility Study Technical Cost Modeling - Life Cycle Analysis Basis for Program Focus

  6. A View on Future Building System Modeling and Simulation

    SciTech Connect (OSTI)

    Wetter, Michael

    2011-04-01

    This chapter presents what a future environment for building system modeling and simulation may look like. As buildings continue to require increased performance and better comfort, their energy and control systems are becoming more integrated and complex. We therefore focus in this chapter on the modeling, simulation and analysis of building energy and control systems. Such systems can be classified as heterogeneous systems because they involve multiple domains, such as thermodynamics, fluid dynamics, heat and mass transfer, electrical systems, control systems and communication systems. Also, they typically involve multiple temporal and spatial scales, and their evolution can be described by coupled differential equations, discrete equations and events. Modeling and simulating such systems requires a higher level of abstraction and modularisation to manage the increased complexity compared to what is used in today's building simulation programs. Therefore, the trend towards more integrated building systems is likely to be a driving force for changing the status quo of today's building simulation programs. Thischapter discusses evolving modeling requirements and outlines a path toward a future environment for modeling and simulation of heterogeneous building systems.A range of topics that would require many additional pages of discussion has been omitted. Examples include computational fluid dynamics for air and particle flow in and around buildings, people movement, daylight simulation, uncertainty propagation and optimisation methods for building design and controls. For different discussions and perspectives on the future of building modeling and simulation, we refer to Sahlin (2000), Augenbroe (2001) and Malkawi and Augenbroe (2004).

  7. Parallel adaptive Cartesian upwind methods for shock-driven multiphysics simulation

    SciTech Connect (OSTI)

    Deiterding, Ralf

    2011-01-01

    The multiphysics fluid-structure interaction simulation of shock-loaded thin-walled structures requires the dynamic coupling of a shock-capturing flow solver to a solid mechanics solver for large deformations. By combining a Cartesian embedded boundary approach with dynamic mesh adaptation a generic software framework for such flow solvers has been constructed that allows easy exchange of the specific hydrodynamic finite volume upwind scheme and coupling to various explicit finite element solid dynamics solvers. The paper gives an overview of the computational approach and presents first simulations that couple the software to the general purpose solid dynamics code DYNA3D.

  8. Geographic Visualization of Power-Grid Dynamics

    SciTech Connect (OSTI)

    2015-06-18

    The visualization enables the simulation analyst to see changes in the frequency through time and space. With this technology, the analyst has a bird's eye view of the frequency at loads and generators as the simulated power system responds to the loss of a generator, spikes in load, and other contingencies. The significance of a contingency to the operation of an electrical power system depends critically on how the resulting tansients evolve in time and space. Consequently, these dynamic events can only be understood when seen in their proper geographic context. this understanding is indispensable to engineers working on the next generation of distributed sensing and control systems for the smart grid. By making possible a natural and intuitive presentation of dynamic behavior, our new visualization technology is a situational-awareness tool for power-system engineers.

  9. Geographic Visualization of Power-Grid Dynamics

    Energy Science and Technology Software Center (OSTI)

    2015-06-18

    The visualization enables the simulation analyst to see changes in the frequency through time and space. With this technology, the analyst has a bird's eye view of the frequency at loads and generators as the simulated power system responds to the loss of a generator, spikes in load, and other contingencies. The significance of a contingency to the operation of an electrical power system depends critically on how the resulting tansients evolve in time andmore » space. Consequently, these dynamic events can only be understood when seen in their proper geographic context. this understanding is indispensable to engineers working on the next generation of distributed sensing and control systems for the smart grid. By making possible a natural and intuitive presentation of dynamic behavior, our new visualization technology is a situational-awareness tool for power-system engineers.« less

  10. Dynamic properties of one-component strongly coupled plasmas: The sum-rule approach

    SciTech Connect (OSTI)

    Arkhipov, Yu. V.; Askaruly, A.; Davletov, A. E.; Ballester, D.; Tkachenko, I. M.

    2010-02-15

    The dynamic characteristics of strongly coupled one-component plasmas are studied within the moment approach. Our results on the dynamic structure factor and the dynamic local-field correction satisfy the sum rules and other exact relations automatically. A quantitative agreement is obtained with numerous simulation data on the plasma dynamic properties, including the dispersion and decay of collective modes. Our approach allows us to correct and complement the results previously found with other treatments.

  11. Post Fukushima tsunami simulations for Malaysian coasts

    SciTech Connect (OSTI)

    Koh, Hock Lye; Teh, Su Yean; Abas, Mohd Rosaidi Che

    2014-10-24

    The recent recurrences of mega tsunamis in the Asian region have rekindled concern regarding potential tsunamis that could inflict severe damage to affected coastal facilities and communities. The 11 March 2011 Fukushima tsunami that crippled nuclear power plants in Northern Japan has further raised the level of caution. The recent discovery of petroleum reserves in the coastal water surrounding Malaysia further ignites the concern regarding tsunami hazards to petroleum facilities located along affected coasts. Working in a group, federal government agencies seek to understand the dynamics of tsunami and their impacts under the coordination of the Malaysian National Centre for Tsunami Research, Malaysian Meteorological Department. Knowledge regarding the generation, propagation and runup of tsunami would provide the scientific basis to address safety issues. An in-house tsunami simulation models known as TUNA has been developed by the authors to assess tsunami hazards along affected beaches so that mitigation measures could be put in place. Capacity building on tsunami simulation plays a critical role in the development of tsunami resilience. This paper aims to first provide a simple introduction to tsunami simulation towards the achievement of tsunami simulation capacity building. The paper will also present several scenarios of tsunami dangers along affected Malaysia coastal regions via TUNA simulations to highlight tsunami threats. The choice of tsunami generation parameters reflects the concern following the Fukushima tsunami.

  12. Geochemical Reaction Mechanism Discovery from Molecular Simulation

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

    Stack, Andrew G.; Kent, Paul R. C.

    2014-11-10

    Methods to explore reactions using computer simulation are becoming increasingly quantitative, versatile, and robust. In this review, a rationale for how molecular simulation can help build better geochemical kinetics models is first given. We summarize some common methods that geochemists use to simulate reaction mechanisms, specifically classical molecular dynamics and quantum chemical methods and discuss their strengths and weaknesses. Useful tools such as umbrella sampling and metadynamics that enable one to explore reactions are discussed. Several case studies wherein geochemists have used these tools to understand reaction mechanisms are presented, including water exchange and sorption on aqueous species and mineralmore » surfaces, surface charging, crystal growth and dissolution, and electron transfer. The impact that molecular simulation has had on our understanding of geochemical reactivity are highlighted in each case. In the future, it is anticipated that molecular simulation of geochemical reaction mechanisms will become more commonplace as a tool to validate and interpret experimental data, and provide a check on the plausibility of geochemical kinetic models.« less

  13. Thermal hydraulics development for CASL

    SciTech Connect (OSTI)

    Lowrie, Robert B

    2010-12-07

    This talk will describe the technical direction of the Thermal-Hydraulics (T-H) Project within the Consortium for Advanced Simulation of Light Water Reactors (CASL) Department of Energy Innovation Hub. CASL is focused on developing a 'virtual reactor', that will simulate the physical processes that occur within a light-water reactor. These simulations will address several challenge problems, defined by laboratory, university, and industrial partners that make up CASL. CASL's T-H efforts are encompassed in two sub-projects: (1) Computational Fluid Dynamics (CFD), (2) Interface Treatment Methods (ITM). The CFD subproject will develop non-proprietary, scalable, verified and validated macroscale CFD simulation tools. These tools typically require closures for their turbulence and boiling models, which will be provided by the ITM sub-project, via experiments and microscale (such as DNS) simulation results. The near-term milestones and longer term plans of these two sub-projects will be discussed.

  14. Global Feedback Simulator

    Energy Science and Technology Software Center (OSTI)

    2015-10-29

    GFS is a simulation engine that is used for the characterization of Accelerator performance parameters based on the machine layout, configuration and noise sources. It combines extensively tested Feedback models with a longitudinal phase space tracking simulator along with the interaction between the two via beam-based feedback using a computationally efficient simulation engine. The models include beam instrumentation, considerations on loop delays for in both the R and beam-based feedback loops, as well as themore » ability to inject noise (both correlated and uncorrelated) at different points of the machine including a full characterization of the electron gun performance parameters.« less

  15. Global Feedback Simulator

    SciTech Connect (OSTI)

    2015-10-29

    GFS is a simulation engine that is used for the characterization of Accelerator performance parameters based on the machine layout, configuration and noise sources. It combines extensively tested Feedback models with a longitudinal phase space tracking simulator along with the interaction between the two via beam-based feedback using a computationally efficient simulation engine. The models include beam instrumentation, considerations on loop delays for in both the R and beam-based feedback loops, as well as the ability to inject noise (both correlated and uncorrelated) at different points of the machine including a full characterization of the electron gun performance parameters.

  16. BEAM SIMULATIONS USING VIRTUAL DIAGNOSTICS FOR THE DRIVER LINAC

    SciTech Connect (OSTI)

    R. C. York; X. Wu; Q. Zhao

    2011-12-21

    End-to-end beam simulations for the driver linac have shown that the design meets the necessary performance requirements including having adequate transverse and longitudinal acceptances. However, to achieve reliable operational performance, the development of appropriate beam diagnostic systems and control room procedures are crucial. With limited R&D funding, beam simulations provide a cost effective tool to evaluate candidate beam diagnostic systems and to provide a critical basis for developing early commissioning and later operational activities. We propose to perform beam dynamic studies and engineering analyses to define the requisite diagnostic systems of the driver linac and through simulation to develop and test commissioning and operational procedures.

  17. Compressible Astrophysics Simulation Code

    Energy Science and Technology Software Center (OSTI)

    2007-07-18

    This is an astrophysics simulation code involving a radiation diffusion module developed at LLNL coupled to compressible hydrodynamics and adaptive mesh infrastructure developed at LBNL. One intended application is to neutrino diffusion in core collapse supernovae.

  18. Fundamentals of plasma simulation

    SciTech Connect (OSTI)

    Forslund, D.W.

    1985-01-01

    With the increasing size and speed of modern computers, the incredibly complex nonlinear properties of plasmas in the laboratory and in space are being successfully explored in increasing depth. Of particular importance have been numerical simulation techniques involving finite size particles on a discrete mesh. After discussing the importance of this means of understanding a variety of nonlinear plasma phenomena, we describe the basic elements of particle-in-cell simulation and their limitations and advantages. The differencing techniques, stability and accuracy issues, data management and optimization issues are discussed by means of a simple example of a particle-in-cell code. Recent advances in simulation methods allowing large space and time scales to be treated with minimal sacrifice in physics are reviewed. Various examples of nonlinear processes successfully studied by plasma simulation will be given.

  19. Theory Modeling and Simulation

    SciTech Connect (OSTI)

    Shlachter, Jack

    2012-08-23

    Los Alamos has a long history in theory, modeling and simulation. We focus on multidisciplinary teams that tackle complex problems. Theory, modeling and simulation are tools to solve problems just like an NMR spectrometer, a gas chromatograph or an electron microscope. Problems should be used to define the theoretical tools needed and not the other way around. Best results occur when theory and experiments are working together in a team.

  20. Xyce parallel electronic simulator.

    SciTech Connect (OSTI)

    Keiter, Eric Richard; Mei, Ting; Russo, Thomas V.; Rankin, Eric Lamont; Schiek, Richard Louis; Thornquist, Heidi K.; Fixel, Deborah A.; Coffey, Todd Stirling; Pawlowski, Roger Patrick; Santarelli, Keith R.

    2010-05-01

    This document is a reference guide to the Xyce Parallel Electronic Simulator, and is a companion document to the Xyce Users' Guide. The focus of this document is (to the extent possible) exhaustively list device parameters, solver options, parser options, and other usage details of Xyce. This document is not intended to be a tutorial. Users who are new to circuit simulation are better served by the Xyce Users' Guide.