National Library of Energy BETA

Sample records for dynamic simulation tool

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

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

    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

  2. Advanced beam-dynamics simulation tools for RIA.

    SciTech Connect (OSTI)

    Garnett, R. W.; Wangler, T. P.; Billen, J. H.; Qiang, J.; Ryne, R.; Crandall, K. R.; Ostroumov, P.; York, R.; Zhao, Q.; Physics; LANL; LBNL; Tech Source; Michigan State Univ.

    2005-01-01

    We are developing multi-particle beam-dynamics simulation codes for RIA driver-linac simulations extending from the low-energy beam transport (LEBT) line to the end of the linac. These codes run on the NERSC parallel supercomputing platforms at LBNL, which allow us to run simulations with large numbers of macroparticles. The codes have the physics capabilities needed for RIA, including transport and acceleration of multiple-charge-state beams, beam-line elements such as high-voltage platforms within the linac, interdigital accelerating structures, charge-stripper foils, and capabilities for handling the effects of machine errors and other off-normal conditions. This year will mark the end of our project. In this paper we present the status of the work, describe some recent additions to the codes, and show some preliminary simulation results.

  3. RIAPMTQ/Impact : beam-dynamics simulation tool for RIA.

    SciTech Connect (OSTI)

    Wangler, T. P.; Billen, J. H.; Garnett, R. W.; Qiang, J.; Ryne, R.; Crandall, K. R.; Ostroumov, P.; Aseev, V. N.; Mustapha, B.; York, R. C.; Wu, X.; Zhao, Q.; Gorelov, D.; Doleans, M.; Physics; LANL; Tech Source; Michigan State Univ.

    2006-01-01

    We have developed a pair of multiparticle beam dynamics codes for end-to-end computer simulations of the proposed RIA heavy-ion driver linac. The two codes are: (1) an adaptation of PARMTEQ called RIAPMTQ for the normal-conducting-linac front end, and (2) IMPACT for the superconducting linac. The codes run on a PC as well as on parallel supercomputing platforms such as NERSC at LBNL. The parallel capability allows us to run simulations with large numbers of macroparticles for the computation of beam halo and beam-losses. The codes are being benchmarked for rms beam properties against previously existing codes at ANL and MSU. The work is being performed by a collaboration including LANL, LBNL, ANL, and Michigan State University (MSU). In this paper we present an overview, the status of the work, comparison of simulation results from RIAPMTQ and the ANL code TRACK for the ANL front-end design, and the first RIAPMTQ/IMPACT end-to-end multiprocessor simulation for the MSU design.

  4. Advanced beam-dynamics simulation tools for the RIA driver linac,Part I: Low energy beam transport and radiofrequency quadrupole

    SciTech Connect (OSTI)

    Wangler, Thomas P.; Crandall, Kenneth R.; Garnett, Robert W.; Gorelov, Dmitry; Ostroumov, Petr; Qiang, Ji; Ryne, Robert; York, Richard

    2003-08-26

    Advanced Beam-Dynamics Simulation Tools for the RIA Driver Linac; Low Energy Beam Transport and Radiofrequency Quadrupole.

  5. 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.

  6. 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

  7. 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.

  8. 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

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

    SciTech Connect (OSTI)

    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 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. 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.

  10. PV Hourly Simulation Tool

    Energy Science and Technology Software Center (OSTI)

    2010-12-31

    This software requires inputs of simple general building characteristics and usage information to calculate the energy and cost benefits of solar PV. This tool conducts and complex hourly simulation of solar PV based primarily on the area available on the rooftop. It uses a simplified efficiency calculation method and real panel characteristics. It includes a detailed rate structure to account for time-of-use rates, on-peak and off-peak pricing, and multiple rate seasons. This tool includes themore » option for advanced system design inputs if they are known. This tool calculates energy savings, demand reduction, cost savings, incentives and building life cycle costs including: simple payback, discounted payback, net-present value, and savings to investment ratio. In addition this tool also displays the environmental benefits of a project.« less

  11. 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.

  12. 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

  13. Tool - Transportation System Simulation (POLARIS) | Argonne National...

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

    and includes traffic flow simulation, activity based demand simulation, model building and analysis geographic information system (GIS) tools, and tools for result analysis. ...

  14. The Xygra gun simulation tool.

    SciTech Connect (OSTI)

    Garasi, Christopher Joseph; Lamppa, Derek C.; Aubuchon, Matthew S.; Shirley, David Noyes; Robinson, Allen Conrad; Russo, Thomas V.

    2008-12-01

    Inductive electromagnetic launchers, or coilguns, use discrete solenoidal coils to accelerate a coaxial conductive armature. To date, Sandia has been using an internally developed code, SLINGSHOT, as a point-mass lumped circuit element simulation tool for modeling coilgun behavior for design and verification purposes. This code has shortcomings in terms of accurately modeling gun performance under stressful electromagnetic propulsion environments. To correct for these limitations, it was decided to attempt to closely couple two Sandia simulation codes, Xyce and ALEGRA, to develop a more rigorous simulation capability for demanding launch applications. This report summarizes the modifications made to each respective code and the path forward to completing interfacing between them.

  15. 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

  16. Look-ahead Dynamic Simulation

    Energy Science and Technology Software Center (OSTI)

    2015-10-20

    Look-ahead dynamic simulation software system incorporates the high performance parallel computing technologies, significantly reduces the solution time for each transient simulation case, and brings the dynamic simulation analysis into on-line applications to enable more transparency for better reliability and asset utilization. It takes the snapshot of the current power grid status, functions in parallel computing the system dynamic simulation, and outputs the transient response of the power system in real time.

  17. TOPAS Tool for Particle Simulation

    Energy Science and Technology Software Center (OSTI)

    2013-05-30

    TOPAS lets users simulate the passage of subatomic particles moving through any kind of radiation therapy treatment system, can import a patient geometry, can record dose and other quantities, has advanced graphics, and is fully four-dimensional (3D plus time) to handle the most challenging time-dependent aspects of modern cancer treatments.TOPAS unlocks the power of the most accurate particle transport simulation technique, the Monte Carlo (MC) method, while removing the painstaking coding work such methods usedmore » to require. Research physicists can use TOPAS to improve delivery systems towards safer and more effective radiation therapy treatments, easily setting up and running complex simulations that previously used to take months of preparation. Clinical physicists can use TOPAS to increase accuracy while reducing side effects, simulating patient-specific treatment plans at the touch of a button. TOPAS is designed as a “user code” layered on top of the Geant4 Simulation Toolkit. TOPAS includes the standard Geant4 toolkit, plus additional code to make Geant4 easier to control and to extend Geant4 functionality. TOPAS aims to make proton simulation both “reliable” and “repeatable.” “Reliable” means both accurate physics and a high likelihood to simulate precisely what the user intended to simulate, reducing issues of wrong units, wrong materials, wrong scoring locations, etc. “Repeatable” means not just getting the same result from one simulation to another, but being able to easily restore a previously used setup and reducing sources of error when a setup is passed from one user to another. TOPAS control system incorporates key lessons from safety management, proactively removing possible sources of user error such as line-ordering mistakes In control files. TOPAS has been used to model proton therapy treatment examples including the UCSF eye treatment head, the MGH stereotactic alignment in radiosurgery treatment head and the MGH gantry

  18. 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

  19. Trace Replay and Network Simulation Tool

    Energy Science and Technology Software Center (OSTI)

    2015-03-23

    TraceR is a trace reply tool built upon the ROSS-based CODES simulation framework. TraceR can be used for predicting network performances and understanding network behavior by simulating messaging in High Performance Computing applications on interconnection networks.

  20. Revamped Simulation Tool to Power Up Wave Energy Development...

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

    Revamped Simulation Tool to Power Up Wave Energy Development Revamped Simulation Tool to Power Up Wave Energy Development May 21, 2015 - 2:40pm Addthis Revamped Simulation Tool to ...

  1. 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.

  2. 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.

  3. Dynamic simulation gives 20-20 foresight

    SciTech Connect (OSTI)

    Womack, J.W.

    1986-04-07

    Dynamic simulation is being increasingly recognized as a viable tool for system analysis and design. Its use by Mobil Research and Development Corp. (MRDC) has grown steadily. Applications fall into three major categories: Support of major capital projects, mostly in the form of high-fidelity models capable of answering many of the ''what-if'' questions which arise during the engineering design, construction, and commissioning phases of a project; Simulators for operator training, which have been acquired for an increasing fraction of both new and existing facilities over the past 10 years; Solution of operational problems, evaluate process changes, and in debottlenecking studies of existing facilities. A number of dynamic simulations have been done by contractors or system vendors. MRDC involvement was limited to review and/or acceptance of the work. MRDC did not write any of the training simulator programs, for example, although its inputs often influenced their development.

  4. 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.

  5. Design tools for complex dynamic security systems.

    SciTech Connect (OSTI)

    Byrne, Raymond Harry; Rigdon, James Brian; Rohrer, Brandon Robinson; Laguna, Glenn A.; Robinett, Rush D. III; Groom, Kenneth Neal; Wilson, David Gerald; Bickerstaff, Robert J.; Harrington, John J.

    2007-01-01

    The development of tools for complex dynamic security systems is not a straight forward engineering task but, rather, a scientific task where discovery of new scientific principles and math is necessary. For years, scientists have observed complex behavior but have had difficulty understanding it. Prominent examples include: insect colony organization, the stock market, molecular interactions, fractals, and emergent behavior. Engineering such systems will be an even greater challenge. This report explores four tools for engineered complex dynamic security systems: Partially Observable Markov Decision Process, Percolation Theory, Graph Theory, and Exergy/Entropy Theory. Additionally, enabling hardware technology for next generation security systems are described: a 100 node wireless sensor network, unmanned ground vehicle and unmanned aerial vehicle.

  6. DLFM library tools for large scale dynamic applications

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

    applications DLFM library tools for large scale dynamic applications Large scale Python and other dynamic applications may spend huge time at startup. The DLFM library,...

  7. 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

  8. 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 You are ...

  9. Tool - Vehicle System Simulation (Autonomie) | Argonne National Laboratory

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

    Tool - Vehicle System Simulation (Autonomie) Tool - Vehicle System Simulation (Autonomie) Autonomie s a most powerful and robust system simulation tool for vehicle energy consumption and performance analysis. Developed in collaboration with General Motors, Autonomie is a MATLAB©-based software environment and framework for automotive control-system design, simulation, and analysis. Its application covers energy consumption, performance analysis throughout the entire vehicle development process

  10. Analysis of the influence of tool dynamics in diamond turning

    SciTech Connect (OSTI)

    Fawcett, S.C.; Luttrell, D.E.; Keltie, R.F.

    1988-12-01

    This report describes the progress in defining the role of machine and interface dynamics on the surface finish in diamond turning. It contains a review of literature from conventional and diamond machining processes relating tool dynamics, material interactions and tool wear to surface finish. Data from experimental measurements of tool/work piece interface dynamics are presented as well as machine dynamics for the DTM at the Center.

  11. 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.

  12. DLFM library tools for large scale dynamic applications

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

    DLFM library tools for large scale dynamic applications DLFM library tools for large scale dynamic applications Large scale Python and other dynamic applications may spend huge time at startup. The DLFM library, developed by Mike Davis at Cray, Inc., is a set of functions that can be incorporated into a dynamically-linked application to provide improved performance during the loading of dynamic libraries when running the application at large scale on Edison. To access this library, do module

  13. Evaluation of System Level Modeling and Simulation Tools in Support...

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

    System Level Modeling and Simulation Tools in Support of Savannah River Site Liquid Waste Process ... Facility Technology Readiness Assessment Report EIS-0082: Record of Decision

  14. Battery Lifetime Analysis and Simulation Tool (BLAST) Documentation

    Office of Scientific and Technical Information (OSTI)

    Battery Lifetime Analysis and Simulation Tool (BLAST) Documentation Neubauer, J. 25 ENERGY STORAGE BATTERY; LITHIUM-ION; STATIONARY ENERGY STORAGE; BLAST; BATTERY DEGRADATION;...

  15. Development of Design and Simulation Tool for Hybrid Geothermal...

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

    System Development of Design and Simulation Tool for Hybrid Geothermal Heat Pump System This project will expand Expand eQUEST, a building energy analysis software with latest ...

  16. Tools and Equipment Modeling for Automobile Interactive Assembling Operating Simulation

    SciTech Connect (OSTI)

    Wu Dianliang; Zhu Hongmin

    2010-05-21

    Tools and equipment play an important role in the simulation of virtual assembly, especially in the assembly process simulation and plan. Because of variety in function and complexity in structure and manipulation, the simulation of tools and equipments remains to be a challenge for interactive assembly operation. Based on analysis of details and characteristics of interactive operations for automobile assembly, the functional requirement for tools and equipments of automobile assembly is given. Then, a unified modeling method for information expression and function realization of general tools and equipments is represented, and the handling methods of manual, semi-automatic, automatic tools and equipments are discussed. Finally, the application in assembly simulation of rear suspension and front suspension of Roewe 750 automobile is given. The result shows that the modeling and handling methods are applicable in the interactive simulation of various tools and equipments, and can also be used for supporting assembly process planning in virtual environment.

  17. Test Procedures for Building Energy Simulation Tools | Department of Energy

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

    Test Procedures for Building Energy Simulation Tools Test Procedures for Building Energy Simulation Tools Lead Performer: -- National Renewable Energy Laboratory - Golden, CO -- J. Neymark & Associates - Golden, CO -- Lawrence Berkeley National Laboratory (LBNL) - Berkeley, CA Partners: -- ASHRAE Standing Special Projects Committee 140 -- Residential Energy Services Network (RESNET) -- International Energy Agency (IEA) - Paris, France -- Trane Inc. - Piscataway, NJ -- Carrier Corp. -

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

    Office of Scientific and Technical Information (OSTI)

    A nonequilibrium molecular dynamics (MD) ... in a single simulation upon compression, whereas fluid molecules in the bulk ... for weak fluid -- wall interactions. ...

  19. Dynamics Simulation in a Wave Environment

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

    focus: Advanced Naval concepts Also have projects in: Offshore Platforms Wave Energy Converters Wind Power 3 Coupled Dynamics (AEGIR Co-simulation Capability) * Interprocess ...

  20. 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:...

  1. 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 ... simulate the dynamic distribution of lithium in the electrode HomeTag:simulate the ...

  2. 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.

  3. New Automotive Air Conditioning System Simulation Tool Developed in MATLAB/Simulink

    SciTech Connect (OSTI)

    Kiss, T.; Chaney, L.; Meyer, J.

    2013-07-01

    Further improvements in vehicle fuel efficiency require accurate evaluation of the vehicle's transient total power requirement. When operated, the air conditioning (A/C) system is the largest auxiliary load on a vehicle; therefore, accurate evaluation of the load it places on the vehicle's engine and/or energy storage system is especially important. Vehicle simulation software, such as 'Autonomie,' has been used by OEMs to evaluate vehicles' energy performance. A transient A/C simulation tool incorporated into vehicle simulation models would also provide a tool for developing more efficient A/C systems through a thorough consideration of the transient A/C system performance. The dynamic system simulation software Matlab/Simulink was used to develop new and more efficient vehicle energy system controls. The various modeling methods used for the new simulation tool are described in detail. Comparison with measured data is provided to demonstrate the validity of the model.

  4. Summary - System Level Modeling and Simulation Tools for Hanford

    Office of Environmental Management (EM)

    d Simul Waste Pr plan needs to c al, processing. e ETR Team R 12 months): ( ssor, memory engineers and tools; (3) Deve ation of uncerta s; (4) Reconcile ween HTWOS l; (5) Link...

  5. Operational Simulation Tools and Long Term Strategic Planning for High

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

    Penetrations of PV in the Southeastern U.S. | Department of Energy Operational Simulation Tools and Long Term Strategic Planning for High Penetrations of PV in the Southeastern U.S. Operational Simulation Tools and Long Term Strategic Planning for High Penetrations of PV in the Southeastern U.S. EPRI logo.jpg In collaboration with the Tennessee Valley Authority Southern Company, the Sacramento Municipal Utility District, the California Independent System Operator, and other partners,

  6. Battery Lifetime Analysis and Simulation Tool (BLAST) Documentation

    Office of Scientific and Technical Information (OSTI)

    (Technical Report) | SciTech Connect Battery Lifetime Analysis and Simulation Tool (BLAST) Documentation Citation Details In-Document Search Title: Battery Lifetime Analysis and Simulation Tool (BLAST) Documentation The deployment and use of lithium-ion batteries in automotive and stationary energy storage applications must be optimized to justify their high up-front costs. Given that batteries degrade with use and storage, such optimizations must evaluate many years of operation. As the

  7. WINS. Market Simulation Tool for Facilitating Wind Energy Integration

    SciTech Connect (OSTI)

    Shahidehpour, Mohammad

    2012-10-30

    Integrating 20% or more wind energy into the system and transmitting large sums of wind energy over long distances will require a decision making capability that can handle very large scale power systems with tens of thousands of buses and lines. There is a need to explore innovative analytical and implementation solutions for continuing reliable operations with the most economical integration of additional wind energy in power systems. A number of wind integration solution paths involve the adoption of new operating policies, dynamic scheduling of wind power across interties, pooling integration services, and adopting new transmission scheduling practices. Such practices can be examined by the decision tool developed by this project. This project developed a very efficient decision tool called Wind INtegration Simulator (WINS) and applied WINS to facilitate wind energy integration studies. WINS focused on augmenting the existing power utility capabilities to support collaborative planning, analysis, and wind integration project implementations. WINS also had the capability of simulating energy storage facilities so that feasibility studies of integrated wind energy system applications can be performed for systems with high wind energy penetrations. The development of WINS represents a major expansion of a very efficient decision tool called POwer Market Simulator (POMS), which was developed by IIT and has been used extensively for power system studies for decades. Specifically, WINS provides the following superiorities; (1) An integrated framework is included in WINS for the comprehensive modeling of DC transmission configurations, including mono-pole, bi-pole, tri-pole, back-to-back, and multi-terminal connection, as well as AC/DC converter models including current source converters (CSC) and voltage source converters (VSC); (2) An existing shortcoming of traditional decision tools for wind integration is the limited availability of user interface, i.e., decision

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

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

    Merit Review and Peer Evaluation Meeting, May 18-22, 2009 -- Washington D.C. es40smith.pdf (4 MB) More Documents & Publications Molecular Dynamics Simulation Studies of ...

  9. 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...

  10. A Dynamic MPI Software Correctness Checking Tool

    Energy Science and Technology Software Center (OSTI)

    2005-10-31

    Umpire is prototype tool developed at LLNL by Bronis R. de Supinski, J. M. May, Martin Schulz and Jeffery Vetter as part of the ASDE TRTS project for detecting programming errors at runtime in message passing applications. Umpire monitors the MPI operations of an application by interposing itself between the application and the MPI runtime system using the MPI profiling layer. Umpire then checks the application’s MPI behavior for specific errors. Umpire detects errors thatmore » are local to individual MPI tasks, including resource errors (e.g., leaks of MPI datatypes and other opaque objects) and overwrites of non-blocking send buffers. It also detects distributed errors, including deadlocks involving any MPI-1 constructs and datatype mismatches between matching communication operations.« less

  11. Beam simulation tools for GEANT4 (and neutrino source applications)

    SciTech Connect (OSTI)

    V.Daniel Elvira, Paul Lebrun and Panagiotis Spentzouris

    2002-12-03

    Geant4 is a tool kit developed by a collaboration of physicists and computer professionals in the High Energy Physics field for simulation of the passage of particles through matter. The motivation for the development of the Beam Tools is to extend the Geant4 applications to accelerator physics. Although there are many computer programs for beam physics simulations, Geant4 is ideal to model a beam going through material or a system with a beam line integrated to a complex detector. There are many examples in the current international High Energy Physics programs, such as studies related to a future Neutrino Factory, a Linear Collider, and a very Large Hadron Collider.

  12. 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.

  13. Dynamic procedure for filtered gyrokinetic simulations

    SciTech Connect (OSTI)

    Morel, P.; Banon Navarro, A.; Albrecht-Marc, M.; Carati, D.; Merz, F.; Goerler, T.; Jenko, F.

    2012-01-15

    Large eddy simulations (LES) of gyrokinetic plasma turbulence are investigated as interesting candidates to decrease the computational cost. A dynamic procedure is implemented in the gene code, allowing for dynamic optimization of the free parameters of the LES models (setting the amplitudes of dissipative terms). Employing such LES methods, one recovers the free energy and heat flux spectra obtained from highly resolved direct numerical simulations. Systematic comparisons are performed for different values of the temperature gradient and magnetic shear, parameters which are of prime importance in ion temperature gradient driven turbulence. Moreover, the degree of anisotropy of the problem, which can vary with parameters, can be adapted dynamically by the method that shows gyrokinetic large eddy simulation to be a serious candidate to reduce numerical cost of gyrokinetic solvers.

  14. Design of dynamic load-balancing tools for parallel applications

    SciTech Connect (OSTI)

    Devine, K.D.; Hendrickson, B.A.; Boman, E.G.; St. John, M.; Vaughan, C.T.

    2000-01-03

    The design of general-purpose dynamic load-balancing tools for parallel applications is more challenging than the design of static partitioning tools. Both algorithmic and software engineering issues arise. The authors have addressed many of these issues in the design of the Zoltan dynamic load-balancing library. Zoltan has an object-oriented interface that makes it easy to use and provides separation between the application and the load-balancing algorithms. It contains a suite of dynamic load-balancing algorithms, including both geometric and graph-based algorithms. Its design makes it valuable both as a partitioning tool for a variety of applications and as a research test-bed for new algorithmic development. In this paper, the authors describe Zoltan's design and demonstrate its use in an unstructured-mesh finite element application.

  15. Dynamic Fracture Simulations of Explosively Loaded Cylinders

    SciTech Connect (OSTI)

    Arthur, Carly W.; Goto, D. M.

    2015-11-30

    This report documents the modeling results of high explosive experiments investigating dynamic fracture of steel (AerMet® 100 alloy) cylinders. The experiments were conducted at Lawrence Livermore National Laboratory (LLNL) during 2007 to 2008 [10]. A principal objective of this study was to gain an understanding of dynamic material failure through the analysis of hydrodynamic computer code simulations. Two-dimensional and three-dimensional computational cylinder models were analyzed using the ALE3D multi-physics computer code.

  16. NREL: Dynamic Maps, GIS Data, and Analysis Tools Home Page

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

    The Dynamic Maps, Geographic Information System (GIS) Data and Analysis Tools website provides maps, data and tools for renewable energy resources that determine which energy technologies are viable solutions in domestic and international regions. MapSearch - While this site contains detailed information and quality data, if you want to search for the latest and most up-to-date maps created by NREL, please visit our MapSearch: http://www.nrel.gov/gis/mapsearch/ Renewable Energy Technical

  17. 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.

  18. Update on Small Modular Reactors Dynamics System Modeling Tool -- Molten Salt Cooled Architecture

    SciTech Connect (OSTI)

    Hale, Richard Edward; Cetiner, Sacit M.; Fugate, David L.; Qualls, A L.; Borum, Robert C.; Chaleff, Ethan S.; Rogerson, Doug W.; Batteh, John J.; Tiller, Michael M.

    2014-08-01

    The Small Modular Reactor (SMR) Dynamic System Modeling Tool project is in the third year of development. The project is designed to support collaborative modeling and study of various advanced SMR (non-light water cooled) concepts, including the use of multiple coupled reactors at a single site. The objective of the project is to provide a common simulation environment and baseline modeling resources to facilitate rapid development of dynamic advanced reactor SMR models, ensure consistency among research products within the Instrumentation, Controls, and Human-Machine Interface (ICHMI) technical area, and leverage cross-cutting capabilities while minimizing duplication of effort. The combined simulation environment and suite of models are identified as the Modular Dynamic SIMulation (MoDSIM) tool. The critical elements of this effort include (1) defining a standardized, common simulation environment that can be applied throughout the program, (2) developing a library of baseline component modules that can be assembled into full plant models using existing geometry and thermal-hydraulic data, (3) defining modeling conventions for interconnecting component models, and (4) establishing user interfaces and support tools to facilitate simulation development (i.e., configuration and parameterization), execution, and results display and capture.

  19. 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.

  20. RTSTEP regional transportation simulation tool for emergency planning - final report.

    SciTech Connect (OSTI)

    Ley, H.; Sokolov, V.; Hope, M.; Auld, J.; Zhang, K.; Park, Y.; Kang, X.

    2012-01-20

    such materials over a large area, with responders trying to mitigate the immediate danger to the population in a variety of ways that may change over time (e.g., in-place evacuation, staged evacuations, and declarations of growing evacuation zones over time). In addition, available resources will be marshaled in unusual ways, such as the repurposing of transit vehicles to support mass evacuations. Thus, any simulation strategy will need to be able to address highly dynamic effects and will need to be able to handle any mode of ground transportation. Depending on the urgency and timeline of the event, emergency responders may also direct evacuees to leave largely on foot, keeping roadways as clear as possible for emergency responders, logistics, mass transport, and law enforcement. This RTSTEP project developed a regional emergency evacuation modeling tool for the Chicago Metropolitan Area that emergency responders can use to pre-plan evacuation strategies and compare different response strategies on the basis of a rather realistic model of the underlying complex transportation system. This approach is a significant improvement over existing response strategies that are largely based on experience gained from small-scale events, anecdotal evidence, and extrapolation to the scale of the assumed emergency. The new tool will thus add to the toolbox available to emergency response planners to help them design appropriate generalized procedures and strategies that lead to an improved outcome when used during an actual event.

  1. NREL: Energy Storage - Battery Lifetime Analysis and Simulation Tool Suite

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

    Battery Lifetime Analysis and Simulation Tool Suite Lithium-ion (Li-ion) batteries used in EVs and stationary energy storage applications must be optimized to justify their high upfront costs. Given that batteries degrade with use and storage, strategies for optimization must factor in many years of use with a number of variables, including: Temperature State-of-charge histories Electricity current levels Cycle depth and frequency. These factors can all affect rates of battery degradation,

  2. A Simple Evacuation Modeling and Simulation Tool for First Responders

    SciTech Connect (OSTI)

    Koch, Daniel B; Payne, Patricia W

    2015-01-01

    Although modeling and simulation of mass evacuations during a natural or man-made disaster is an on-going and vigorous area of study, tool adoption by front-line first responders is uneven. Some of the factors that account for this situation include cost and complexity of the software. For several years, Oak Ridge National Laboratory has been actively developing the free Incident Management Preparedness and Coordination Toolkit (IMPACT) to address these issues. One of the components of IMPACT is a multi-agent simulation module for area-based and path-based evacuations. The user interface is designed so that anyone familiar with typical computer drawing tools can quickly author a geospatially-correct evacuation visualization suitable for table-top exercises. Since IMPACT is designed for use in the field where network communications may not be available, quick on-site evacuation alternatives can be evaluated to keep pace with a fluid threat situation. Realism is enhanced by incorporating collision avoidance into the simulation. Statistics are gathered as the simulation unfolds, including most importantly time-to-evacuate, to help first responders choose the best course of action.

  3. Monte Carlo Simulation Tool Installation and Operation Guide

    SciTech Connect (OSTI)

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

    2013-09-02

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

  4. On Extended-Term Dynamic Simulations

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

    Extended-Term Dynamic Simulations with High Penetrations of Photovoltaic Generation Ricky Concepcion, Ryan Elliott Sandia National Laboratories Albuquerque, NM 87185 {rconcep, rtellio}@sandia.gov Matt Donnelly Montana Tech Butte, MT 59701 mdonnelly@mtech.edu Juan Sanchez-Gasca GE Energy Schenectady, NY 12345 juan1.sanchez@ge.com Abstract-The uncontrolled intermittent availability of renew- able energy sources makes integration of such devices into today's grid a challenge. Thus, it is imperative

  5. Integrated computer simulation on FIR FEL dynamics

    SciTech Connect (OSTI)

    Furukawa, H.; Kuruma, S.; Imasaki, K.

    1995-12-31

    An integrated computer simulation code has been developed to analyze the RF-Linac FEL dynamics. First, the simulation code on the electron beam acceleration and transport processes in RF-Linac: (LUNA) has been developed to analyze the characteristics of the electron beam in RF-Linac and to optimize the parameters of RF-Linac. Second, a space-time dependent 3D FEL simulation code (Shipout) has been developed. The RF-Linac FEL total simulations have been performed by using the electron beam data from LUNA in Shipout. The number of particles using in a RF-Linac FEL total simulation is approximately 1000. The CPU time for the simulation of 1 round trip is about 1.5 minutes. At ILT/ILE, Osaka, a 8.5MeV RF-Linac with a photo-cathode RF-gun is used for FEL oscillation experiments. By using 2 cm wiggler, the FEL oscillation in the wavelength approximately 46 {mu}m are investigated. By the simulations using LUNA with the parameters of an ILT/ILE experiment, the pulse shape and the energy spectra of the electron beam at the end of the linac are estimated. The pulse shape of the electron beam at the end of the linac has sharp rise-up and it slowly decays as a function of time. By the RF-linac FEL total simulations with the parameters of an ILT/ILE experiment, the dependencies of the start up of the FEL oscillations on the pulse shape of the electron beam at the end of the linac are estimated. The coherent spontaneous emission effects and the quick start up of FEL oscillations have been observed by the RF-Linac FEL total simulations.

  6. DynTG: A tool for Interactive, Dynamic Instrumentation

    SciTech Connect (OSTI)

    Schulz, M; May, J; Gyllenhaal, J

    2005-02-16

    With the increasing complexity of today's systems, detailed performance analysis is more important than ever. We have developed DynTG, a tool for interactive, dynamic instrumentation. It uses performance module plugins to reconfigure the data acquisition and provides a source browser that allows users to insert any probe functionality provided by the modules dynamically into the target application. Any instrumentation can be added both before and during the application's execution and the acquired data is presented in realtime within the source viewer. This enables users to monitor their applications' progress and interactively control and adapt the instrumentation based on their observations.

  7. Microcutting characteristics on the single crystal diamond tool with edge radius using molecular dynamics

    SciTech Connect (OSTI)

    Kim, Jeong-Du; Moon, Chan-Hong

    1995-12-31

    Ultraprecision metal cutting (UPMC) technology which makes possible submicrometer form accuracy and manometer roughness is developed to reach the 1nm nominal (undeformed) thickness of cut. At this thickness level, a few of atom`s layers should be considered. In this paper using the Molecuar Dynamics simulation, the phenomena of microcutting with a subnanometer chip thickness, the cutting mechanism for tool edge configuration to consider the sharp edge and round edge tool, the cut material and cutting speed are evaluated. Cutting mechanism of subnanometer depth of cut is evaluated.

  8. Westinghouse Waste Simulation and Optimization Software Tool - 13493

    SciTech Connect (OSTI)

    Mennicken, Kim [Westinghouse Electric Germany GmbH, Global Waste Management, Dudenstrasse 44, D-68167 Mannheim (Germany)] [Westinghouse Electric Germany GmbH, Global Waste Management, Dudenstrasse 44, D-68167 Mannheim (Germany); Aign, Joerg [Westinghouse Electric Germany GmbH, Global Waste Management, Tarpenring 6, D-22419 Hamburg (Germany)] [Westinghouse Electric Germany GmbH, Global Waste Management, Tarpenring 6, D-22419 Hamburg (Germany)

    2013-07-01

    Radioactive waste is produced during NPP operation and NPP D and D. Different kinds of waste with different volumes and properties have to be treated. Finding a technically and commercially optimized waste treatment concept is a difficult and time consuming process. The Westinghouse waste simulation and optimization software tool is an approach to study the total life cycle cost of any waste management facility. The tool enables the user of the simulation and optimization software to plan processes and storage buildings and to identify bottlenecks in the overall waste management design before starting detailed planning activities. Furthermore, application of the software enables the user to optimize the number of treatment systems, to determine the minimum design capacity for onsite storage facilities, to identify bottlenecks in the overall design and to identify the most cost-effective treatment paths by maintaining optimal waste treatment technologies. In combination with proven waste treatment equipment and integrated waste management solutions, the waste simulation and optimization software provides reliable qualitative results that lead to an effective planning and minimization of the total project planning risk of any waste management activity. (authors)

  9. 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.

  10. Simulating the Effect of Modulated Tool-Path Chip Breaking On Surface Texture and Chip Length

    SciTech Connect (OSTI)

    Smith, K.S.; McFarland, J.T.; Tursky, D. A.; Assaid, T. S.; Barkman, W. E.; Babelay, Jr., E. F.

    2010-04-30

    One method for creating broken chips in turning processes involves oscillating the cutting tool in the feed direction utilizing the CNC machine axes. The University of North Carolina at Charlotte and the Y-12 National Security Complex have developed and are refining a method to reliably control surface finish and chip length based on a particular machine's dynamic performance. Using computer simulations it is possible to combine the motion of the machine axes with the geometry of the cutting tool to predict the surface characteristics and map the surface texture for a wide range of oscillation parameters. These data allow the selection of oscillation parameters to simultaneously ensure broken chips and acceptable surface characteristics. This paper describes the machine dynamic testing and characterization activities as well as the computational method used for evaluating and predicting chip length and surface texture.

  11. 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.

  12. Summary - System Level Modeling and Simulation Tools for SRS

    Office of Environmental Management (EM)

    Workflo The ob Proces Savann Dispos assess evaluat design evaluat predict to guid * Th so in w es sy * Th is m * Th fle m de fu The pu techni projec Site: S roject: S Report Date: J ited States valuation i Why DOE ow Diagram bjective of the rev ss Simulation To nah River Site (S sition System Pla s whether the too te methods used , construction, p te methods to im ions; and (4) det e actual executio What th he current Syst oftware tools to formation, and aste. These to stimates, but th ystem

  13. Eddy current NDE performance demonstrations using simulation tools

    SciTech Connect (OSTI)

    Maurice, L.; Costan, V.; Guillot, E.; Thomas, P.

    2013-01-25

    To carry out performance demonstrations of the Eddy-Current NDE processes applied on French nuclear power plants, EDF studies the possibility of using simulation tools as an alternative to measurements on steam generator tube mocks-up. This paper focuses on the strategy led by EDF to assess and use code{sub C}armel3D and Civa, on the case of Eddy-Current NDE on wears problem which may appear in the U-shape region of steam generator tubes due to the rubbing of anti-vibration bars.

  14. CgWind: A high-order accurate simulation tool for wind turbines and wind farms

    SciTech Connect (OSTI)

    Chand, K K; Henshaw, W D; Lundquist, K A; Singer, M A

    2010-02-22

    CgWind is a high-fidelity large eddy simulation (LES) tool designed to meet the modeling needs of wind turbine and wind park engineers. This tool combines several advanced computational technologies in order to model accurately the complex and dynamic nature of wind energy applications. The composite grid approach provides high-quality structured grids for the efficient implementation of high-order accurate discretizations of the incompressible Navier-Stokes equations. Composite grids also provide a natural mechanism for modeling bodies in relative motion and complex geometry. Advanced algorithms such as matrix-free multigrid, compact discretizations and approximate factorization will allow CgWind to perform highly resolved calculations efficiently on a wide class of computing resources. Also in development are nonlinear LES subgrid-scale models required to simulate the many interacting scales present in large wind turbine applications. This paper outlines our approach, the current status of CgWind and future development plans.

  15. Battery Lifetime Analysis and Simulation Tool (BLAST) Documentation

    SciTech Connect (OSTI)

    Neubauer, J.

    2014-12-01

    The deployment and use of lithium-ion batteries in automotive and stationary energy storage applications must be optimized to justify their high up-front costs. Given that batteries degrade with use and storage, such optimizations must evaluate many years of operation. As the degradation mechanisms are sensitive to temperature, state-of-charge histories, current levels, and cycle depth and frequency, it is important to model both the battery and the application to a high level of detail to ensure battery response is accurately predicted. To address these issues, the National Renewable Energy Laboratory has developed the Battery Lifetime Analysis and Simulation Tool (BLAST) suite of tools. This suite of tools pairs NREL's high-fidelity battery degradation model with a battery electrical and thermal performance model, application-specific electrical and thermal performance models of the larger system (e.g., an electric vehicle), application-specific system use data (e.g., vehicle travel patterns and driving data), and historic climate data from cities across the United States. This provides highly realistic, long-term predictions of battery response and thereby enables quantitative comparisons of varied battery use strategies.

  16. 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.

  17. 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.

  18. DRIVER TO SUPPORT USE OF NUMERICAL SIMULATION TOOLS

    Energy Science and Technology Software Center (OSTI)

    2001-02-13

    UNIPACK is a computer interface that simplifies and enhances the use of numerical simulation tools to design a primary geometry and/or a forming die for a powder compact and/or to design the pressing process used to shape a powder by compaction. More particularly, it is an interface that utilizes predefined generic geometric configurations to simplify the use of finite element method modeling software to simply and more efficiently design: (1) the shape and size amore » powder compact; (2) a forming die to shape a powder compact; and/or (3) the pressing process used to form a powder compact. UNIPACK is a user interface for a predictive model for powder compaction that incorporates unprecedented flexibility to design powder press tooling and powder pressing processes. UNIPACK works with the Sandia National Laboratories (SNL) Engineering Analysis Cide Access System (SEACAS) to generate a finite element (FE) mesh and automatically perform a FE analysis of powder compaction. UNIPACK was developed to allow a non-expert with minimal training to quickly and easily design/construct a variable dimension component or die in real time on a desktop or laptop personal computer.« less

  19. Nuclear fuel cycle system simulation tool based on high-fidelity component modeling

    SciTech Connect (OSTI)

    Ames, David E.

    2014-02-01

    The DOE is currently directing extensive research into developing fuel cycle technologies that will enable the safe, secure, economic, and sustainable expansion of nuclear energy. The task is formidable considering the numerous fuel cycle options, the large dynamic systems that each represent, and the necessity to accurately predict their behavior. The path to successfully develop and implement an advanced fuel cycle is highly dependent on the modeling capabilities and simulation tools available for performing useful relevant analysis to assist stakeholders in decision making. Therefore a high-fidelity fuel cycle simulation tool that performs system analysis, including uncertainty quantification and optimization was developed. The resulting simulator also includes the capability to calculate environmental impact measures for individual components and the system. An integrated system method and analysis approach that provides consistent and comprehensive evaluations of advanced fuel cycles was developed. A general approach was utilized allowing for the system to be modified in order to provide analysis for other systems with similar attributes. By utilizing this approach, the framework for simulating many different fuel cycle options is provided. Two example fuel cycle configurations were developed to take advantage of used fuel recycling and transmutation capabilities in waste management scenarios leading to minimized waste inventories.

  20. Molecular dynamics simulations of microscale fluid transport

    SciTech Connect (OSTI)

    Wong, C.C.; Lopez, A.R.; Stevens, M.J.; Plimpton, S.J.

    1998-02-01

    Recent advances in micro-science and technology, like Micro-Electro-Mechanical Systems (MEMS), have generated a group of unique liquid flow problems that involve characteristic length scales of a Micron. Also, in manufacturing processes such as coatings, current continuum models are unable to predict microscale physical phenomena that appear in these non-equilibrium systems. It is suspected that in these systems, molecular-level processes can control the interfacial energy and viscoelastic properties at the liquid/solid boundary. A massively parallel molecular dynamics (MD) code has been developed to better understand microscale transport mechanisms, fluid-structure interactions, and scale effects in micro-domains. Specifically, this MD code has been used to analyze liquid channel flow problems for a variety of channel widths, e.g. 0.005-0.05 microns. This report presents results from MD simulations of Poiseuille flow and Couette flow problems and addresses both scaling and modeling issues. For Poiseuille flow, the numerical predictions are compared with existing data to investigate the variation of the friction factor with channel width. For Couette flow, the numerical predictions are used to determine the degree of slip at the liquid/solid boundary. Finally, the results also indicate that shear direction with respect to the wall lattice orientation can be very important. Simulation results of microscale Couette flow and microscale Poiseuille flow for two different surface structures and two different shear directions will be presented.

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

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

    More Documents & Publications High Voltage Electrolytes for Li-ion Batteries Molecular Dynamics Simulation Studies of Electrolytes and ElectrolyteElectrode Interfaces

  2. 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....

  3. Molecular Dynamics Simulations of Gas Selectivity in Amorphous...

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

    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...

  4. Dynamic System Simulation of the KRUSTY Experiment (Technical...

    Office of Scientific and Technical Information (OSTI)

    Technical Report: Dynamic System Simulation of the KRUSTY Experiment Citation Details ... Have feedback or suggestions for a way to improve these results? Save Share this ...

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

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

    and Vehicle Technologies Program Annual Merit Review and Peer Evaluation es058smith2011o.pdf (854.25 KB) More Documents & Publications Molecular Dynamics Simulation ...

  6. Systems Dynamic ToolBox for Water Resource Planning

    Energy Science and Technology Software Center (OSTI)

    2006-08-01

    The Fully Integrated System Dynamics Tookbox for Water Resources Planning (Toolbox) is a library of generic modules intended to assist in water management planning and decision making in watersheds around the world. The modules - built in a commercially available modeling environment called Powersim Studio Expert, represent the different sub-systems ina watershed, including population, agriculture, economics, climate, reservoirs, stream flows, and fish populations, and provides generic building blocks with which complex models of complex modelsmore » of complex watersheds can be assembled. The resulting models provide a tool for observing how research management decision made in one sector of a basin can affect other sectors. Improved water resource management contributes to improved public health, economic development, ecological sustainability, and overall security and stability.« less

  7. Method and apparatus for characterizing and enhancing the dynamic performance of machine tools

    SciTech Connect (OSTI)

    Barkman, William E; Babelay, Jr., Edwin F

    2013-12-17

    Disclosed are various systems and methods for assessing and improving the capability of a machine tool. The disclosure applies to machine tools having at least one slide configured to move along a motion axis. Various patterns of dynamic excitation commands are employed to drive the one or more slides, typically involving repetitive short distance displacements. A quantification of a measurable merit of machine tool response to the one or more patterns of dynamic excitation commands is typically derived for the machine tool. Examples of measurable merits of machine tool performance include dynamic one axis positional accuracy of the machine tool, dynamic cross-axis stability of the machine tool, and dynamic multi-axis positional accuracy of the machine tool.

  8. Rotational Brownian Dynamics simulations of clathrin cage formation

    SciTech Connect (OSTI)

    Ilie, Ioana M.; Briels, Wim J.; Otter, Wouter K. den

    2014-08-14

    The self-assembly of nearly rigid proteins into ordered aggregates is well suited for modeling by the patchy particle approach. Patchy particles are traditionally simulated using Monte Carlo methods, to study the phase diagram, while Brownian Dynamics simulations would reveal insights into the assembly dynamics. However, Brownian Dynamics of rotating anisotropic particles gives rise to a number of complications not encountered in translational Brownian Dynamics. We thoroughly test the Rotational Brownian Dynamics scheme proposed by Naess and Elsgaeter [Macromol. Theory Simul. 13, 419 (2004); Naess and Elsgaeter Macromol. Theory Simul. 14, 300 (2005)], confirming its validity. We then apply the algorithm to simulate a patchy particle model of clathrin, a three-legged protein involved in vesicle production from lipid membranes during endocytosis. Using this algorithm we recover time scales for cage assembly comparable to those from experiments. We also briefly discuss the undulatory dynamics of the polyhedral cage.

  9. 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.

  10. 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. [Universit de Nice Sophia Antipolis, CNRS, Observatoire de la Cte d'Azur, Nice (France)] [Universit de Nice Sophia Antipolis, CNRS, Observatoire de la Cte 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.

  11. NREL Developing a Numerical Simulation Tool to Study Hydrokinetic Energy Conversion Devices and Arrays (Fact Sheet)

    SciTech Connect (OSTI)

    Not Available

    2012-02-01

    New code will help accelerate design improvements by providing a high-fidelity simulation tool to study power performance, structural loading, and the interactions between devices in arrays.

  12. BESTEST: Test Procedures Building Energy SimulationŽ Tools

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

    Ron.Judkoff@nrel.gov BESTEST: Test Procedures "Building Energy Simulation" Tools 2014 ... methods of test that can be cited by regulatory bodies for software certification. ...

  13. Update on ORNL TRANSFORM Tool: Simulating Multi-Module Advanced Reactor with End-to-End I&C

    SciTech Connect (OSTI)

    Hale, Richard Edward; Fugate, David L.; Cetiner, Sacit M.; Qualls, A. L.

    2015-05-01

    The Small Modular Reactor (SMR) Dynamic System Modeling Tool project is in the fourth year of development. The project is designed to support collaborative modeling and study of various advanced SMR (non-light water cooled reactor) concepts, including the use of multiple coupled reactors at a single site. The focus of this report is the development of a steam generator and drum system model that includes the complex dynamics of typical steam drum systems, the development of instrumentation and controls for the steam generator with drum system model, and the development of multi-reactor module models that reflect the full power reactor innovative small module design concept. The objective of the project is to provide a common simulation environment and baseline modeling resources to facilitate rapid development of dynamic advanced reactor models; ensure consistency among research products within the Instrumentation, Controls, and Human-Machine Interface technical area; and leverage cross-cutting capabilities while minimizing duplication of effort. The combined simulation environment and suite of models are identified as the TRANSFORM tool. The critical elements of this effort include (1) defining a standardized, common simulation environment that can be applied throughout the Advanced Reactors Technology program; (2) developing a library of baseline component modules that can be assembled into full plant models using available geometry, design, and thermal-hydraulic data; (3) defining modeling conventions for interconnecting component models; and (4) establishing user interfaces and support tools to facilitate simulation development (i.e., configuration and parameterization), execution, and results display and capture.

  14. Parallel implementation of three-dimensional molecular dynamic simulation for laser-cluster interaction

    SciTech Connect (OSTI)

    Holkundkar, Amol R.

    2013-11-15

    The objective of this article is to report the parallel implementation of the 3D molecular dynamic simulation code for laser-cluster interactions. The benchmarking of the code has been done by comparing the simulation results with some of the experiments reported in the literature. Scaling laws for the computational time is established by varying the number of processor cores and number of macroparticles used. The capabilities of the code are highlighted by implementing various diagnostic tools. To study the dynamics of the laser-cluster interactions, the executable version of the code is available from the author.

  15. NREL: Dynamic Maps, GIS Data, and Analysis Tools - Hydrogen Data

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

    Biomass Geospatial Toolkits Geothermal Hydrogen International Marine & Hydrokinetic Solar Wind Data Visualization & Geospatial Tools Geospatial Team Publications Contact Us...

  16. NREL: News - Advisor 2002-A Powerful Vehicle Simulation Tool Gets Better

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

    Advisor 2002-A Powerful Vehicle Simulation Tool Gets Better Golden, Colo., June 11, 2002 A powerful tool for the analysis of advanced and conventional vehicles just got better with the release of ADVISOR 2002. ADVISOR (ADvanced VehIcle SimulatOR) was created by the U.S. Department of Energy's National Renewable Energy Laboratory's (NREL) Center for Transportation Technologies and Systems. It's a flexible modeling tool that rapidly assesses the performance and fuel economy of conventional,

  17. 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

  18. 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.

  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. Dynamic System Simulation of the KRUSTY Experiment (Technical Report) |

    Office of Scientific and Technical Information (OSTI)

    SciTech Connect Technical Report: Dynamic System Simulation of the KRUSTY Experiment Citation Details In-Document Search Title: Dynamic System Simulation of the KRUSTY Experiment The proposed KRUSTY experiment is a demonstration of a reactor operating at power. The planned experimental configuration includes a highly enriched uranium (HEU) reflected core, cooled by multiple heat pipes leading to Stirling engines for primary heat rejection. Operating power is expected to be approximately four

  2. NREL: Dynamic Maps, GIS Data, and Analysis Tools - Federal Energy...

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

    The Federal Energy Management Program (FEMP) teamed with Geospatial Analysis staff at NREL ... Data Resources Data Visualization & Geospatial Tools Geospatial Data Science Team ...

  3. NREL: Dynamic Maps, GIS Data, and Analysis Tools - Renewable...

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

    ... Printable Version NREL GIS Home About NREL GIS Renewable Energy Technical Potential Renewable Energy Economic Potential Maps Data Resources Data Visualization & Geospatial Tools ...

  4. NREL: Dynamic Maps, GIS Data, and Analysis Tools - Geospatial...

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

    Printable Version NREL GIS Home About NREL GIS Renewable Energy Technical Potential Renewable Energy Economic Potential Maps Data Resources Data Visualization & Geospatial Tools ...

  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. Computational Fluid Dynamics Simulation of Fluidized Bed Polymerization Reactors

    SciTech Connect (OSTI)

    Rong Fan

    2006-08-09

    Fluidized beds (FB) reactors are widely used in the polymerization industry due to their superior heat- and mass-transfer characteristics. Nevertheless, problems associated with local overheating of polymer particles and excessive agglomeration leading to FB reactors defluidization still persist and limit the range of operating temperatures that can be safely achieved in plant-scale reactors. Many people have been worked on the modeling of FB polymerization reactors, and quite a few models are available in the open literature, such as the well-mixed model developed by McAuley, Talbot, and Harris (1994), the constant bubble size model (Choi and Ray, 1985) and the heterogeneous three phase model (Fernandes and Lona, 2002). Most these research works focus on the kinetic aspects, but from industrial viewpoint, the behavior of FB reactors should be modeled by considering the particle and fluid dynamics in the reactor. Computational fluid dynamics (CFD) is a powerful tool for understanding the effect of fluid dynamics on chemical reactor performance. For single-phase flows, CFD models for turbulent reacting flows are now well understood and routinely applied to investigate complex flows with detailed chemistry. For multiphase flows, the state-of-the-art in CFD models is changing rapidly and it is now possible to predict reasonably well the flow characteristics of gas-solid FB reactors with mono-dispersed, non-cohesive solids. This thesis is organized into seven chapters. In Chapter 2, an overview of fluidized bed polymerization reactors is given, and a simplified two-site kinetic mechanism are discussed. Some basic theories used in our work are given in detail in Chapter 3. First, the governing equations and other constitutive equations for the multi-fluid model are summarized, and the kinetic theory for describing the solid stress tensor is discussed. The detailed derivation of DQMOM for the population balance equation is given as the second section. In this section

  7. Dynamic extension of the Simulation Problem Analysis Kernel (SPANK)

    SciTech Connect (OSTI)

    Sowell, E.F. . Dept. of Computer Science); Buhl, W.F. )

    1988-07-15

    The Simulation Problem Analysis Kernel (SPANK) is an object-oriented simulation environment for general simulation purposes. Among its unique features is use of the directed graph as the primary data structure, rather than the matrix. This allows straightforward use of graph algorithms for matching variables and equations, and reducing the problem graph for efficient numerical solution. The original prototype implementation demonstrated the principles for systems of algebraic equations, allowing simulation of steady-state, nonlinear systems (Sowell 1986). This paper describes how the same principles can be extended to include dynamic objects, allowing simulation of general dynamic systems. The theory is developed and an implementation is described. An example is taken from the field of building energy system simulation. 2 refs., 9 figs.

  8. Development of simulation tools for virus shell assembly. Final report

    SciTech Connect (OSTI)

    Berger, Bonnie

    2001-01-05

    Prof. Berger's major areas of research have been in applying computational and mathematical techniques to problems in biology, and more specifically to problems in protein folding and genomics. Significant progress has been made in the following areas relating to virus shell assembly: development has been progressing on a second-generation self-assembly simulator which provides a more versatile and physically realistic model of assembly; simulations are being developed and applied to a variety of problems in virus assembly; and collaborative efforts have continued with experimental biologists to verify and inspire the local rules theory and the simulator. The group has also worked on applications of the techniques developed here to other self-assembling structures in the material and biological sciences. Some of this work has been conducted in conjunction with Dr. Sorin Istrail when he was at Sandia National Labs.

  9. NREL: Dynamic Maps, GIS Data, and Analysis Tools - Geothermal Prospector

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

    Geothermal Prospector Start exploring U.S. geothermal resources with an easy-to-use map by selecting data layers that are NGDS compatible. Bookmark and Share Geothermal Prospector The Geothermal Prospector mapping tool provides an excellent data resource for visual exploration of geothermal resources using the tools and datasets required to produce and disseminate both exploration gap analysis and Enhanced Geothermal System (EGS) planning and analysis. In 2010, NREL developed Geothermal

  10. 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.

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

    SciTech Connect (OSTI)

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

    2011-11-08

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

  12. 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...

  13. 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 ...

  14. Creating Interoperable Meshing and Discretization Software: The Terascale Simulation Tools and Technology Center

    SciTech Connect (OSTI)

    Brown, D.; Freitag, L.; Glimm, J.

    2002-03-28

    We present an overview of the technical objectives of the Terascale Simulation Tools and Technologies center. The primary goal of this multi-institution collaboration is to develop technologies that enable application scientists to easily use multiple mesh and discretization strategies within a single simulation on terascale computers. The discussion focuses on our efforts to create interoperable mesh generation tools, high-order discretization techniques, and adaptive meshing strategies.

  15. CREATING INTEROPERABLE MESHING AND DISCRETIZATION SOFTWARE: THE TERASCALE SIMULATION TOOLS AND TECHNOLOGY CENTER.

    SciTech Connect (OSTI)

    BROWN,D.; FREITAG,L.; GLIMM,J.

    2002-06-02

    We present an overview of the technical objectives of the Terascale Simulation Tools and Technologies center. The primary goal of this multi-institution collaboration is to develop technologies that enable application scientists to easily use multiple mesh and discretization strategies within a single simulation on terascale computers. The discussion focuses on our efforts to create interoperable mesh generation tools, high-order discretization techniques, and adaptive meshing strategies.

  16. Summary - System Level Modeling and Simulation Tools for Hanford

    Office of Environmental Management (EM)

    The ob curren plannin Dispos yield re to mod plannin to imp (4) det actual * Th th Th co no in pl * In fo op sy as di re de co an * Th en m ha ev sc The pu techni projec Site: H roject: H Report Date: S ited States valuation in Su Why DOE bjective of the r nt Process Simu ng basis for OR sition System P easonable esti del facilities cur ng or operation rove the rate o termine if addit execution of in What th he current Syst hat are limited t hese tools curr omposition, res ot meeting was itial

  17. 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%.

  18. 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.

  19. Use dynamic simulation to model HPU reactor depressuring

    SciTech Connect (OSTI)

    Ernest, J.B.; Depew, C.A. )

    1995-01-01

    Dynamic simulation is the best available method for the analysis of hydroprocessing unit (HPU) depressuring. Depressuring is crucial for the safe operation of hydrocracking and other HPUs with catalysts that have hydrocracking activity. Effective design for depressuring is valuable for all types of HPUs, both grass-roots and revamps. Reactor loop depressuring can set design temperatures and pressures for the reactor effluent cooling train and other equipment and piping in an HPU. Unfortunately, usual methods for determining equipment and piping design conditions during depressuring leave much room for improvement because they poorly account for time-dependent temperature and pressure changes. Dynamic simulation makes it practical to more accurately estimate these transient conditions. The paper discusses depressuring design, including the nature of depressuring, the impact of depressuring on design, and depressuring calculation methods. The author then describes modeling of hydroprocessing unit depressuring by discussing the general and particular correspondence of simulation modules to physical equipment using the base case of total electrical power failure. The special data that is required for dynamic simulation is described and typical simulation results are given. Lastly, the advantages of dynamic simulation are summarized.

  20. 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.

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

    SciTech Connect (OSTI)

    Valenzuela, J.; Thimmapuram, P.; Kim, J

    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.

  2. Kinetic Simulations of Fusion Energy Dynamics at the Extreme Scale |

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

    Argonne Leadership Computing Facility Kinetic Simulations of Fusion Energy Dynamics at the Extreme Scale PI Name: William Tang PI Email: tang@pppl.gov Institution: Princeton Plasma Physics Laboratory Allocation Program: INCITE Allocation Hours at ALCF: 40 Million Year: 2013 Research Domain: Physics To build the scientific foundations needed to develop fusion power as a clean and sustainable energy source, the timely development of a high-physics-fidelity predictive simulation capability for

  3. Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

    SciTech Connect (OSTI)

    Vijaykumar, Adithya; Bolhuis, Peter G.; Rein ten Wolde, Pieter

    2015-12-07

    In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level.

  4. 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.

  5. Rensselaer Component of the Terascale Simulation Tools and Technologies - Final Report

    SciTech Connect (OSTI)

    Mark S. Shephard

    2009-08-03

    The Terascale Simulation Tools and Technologies (TSTT) SciDAC center focused on the development and application on SciDAC applications of advanced technologies to support unstructured grid simulations. As part of the TSTT team the RPI group focused on developing automated adaptive mesh control tools and working with SciDAC accelerator and fusion applications on the use of these technologies to execute their simulations. The remainder of this report provides a brief summary of the efforts carried out by the RPI team to support SciDAC applications (Section 2) and to develop the TSTT technologies needed for those automated adaptive simulations (Section 3). More complete information on the technical developments can be found in the cited references and previous progress reports.

  6. 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

  7. 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.

  8. Molecular dynamics simulation of radiation damage cascades in diamond

    SciTech Connect (OSTI)

    Buchan, J. T.; Robinson, M.; Christie, H. J.; Roach, D. L.; Ross, D. K.; Marks, N. A.

    2015-06-28

    Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5 keV are considered and a uniformly distributed set of 25 initial PKA directions provide robust statistics. The simulations reveal the atomistic origins of radiation-resistance in diamond and provide a comprehensive computational analysis of cascade evolution and dynamics. As for the case of graphite, the atomic trajectories are found to have a fractal-like character, thermal spikes are absent and only isolated point defects are generated. Quantitative analysis shows that the instantaneous maximum kinetic energy decays exponentially with time, and that the timescale of the ballistic phase has a power-law dependence on PKA energy. Defect recombination is efficient and independent of PKA energy, with only 50% of displacements resulting in defects, superior to graphite where the same quantity is nearly 75%.

  9. Molecular dynamics simulations of Si etching in Cl- and Br-based...

    Office of Scientific and Technical Information (OSTI)

    Citation Details In-Document Search Title: Molecular dynamics simulations of Si etching in ... thickness, surface stoichiometry, and depth profile of surface products simulated for ...

  10. Molecular dynamics simulation of mechanical deformation of ultra-thin metal and ceramic films

    SciTech Connect (OSTI)

    Belak, J.; Glosli, J.N.; Boercker, D.B.; Stowers, I.F.

    1995-04-01

    We present an overview of the molecular dynamics computer simulation method as employed in the study of the mechanical properties of surfaces at the manometer scale. The embedded atom method is used to model a clean metal surface and the bond-order model is used to model ceramic surfaces. The computer experiment consists of the indentation and scraping of a hard diamond-like tool into and across the surface. Results are presented for the (111) surface of copper and silver and for the (100) surface of silicon. We explicitly demonstrate in our point indentation simulations that nanoscale plasticity in metals takes place by nondislocation mechanisms, a result suggested by recent nanoindentation experiments. We also observe the surface to accommodate nearly the entire volume of the tip and the annealing out of plastic work as the tip is removed. In our orthogonal cutting simulation, we observe an interesting phenomenon: the system dynamically reorients the gain in front of the tool tip to minimize the work performed on the shear plane (i.e. the shear plane becomes an easy slip plane). Silicon transforms into an amorphous state which then flows plastically.

  11. Multi million-to-Billion Atom Molecular Dynamics Simulations of

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

    Cavitation-Induced Damage on a Silica Slab | Argonne Leadership Computing Facility Multi million-to-Billion Atom Molecular Dynamics Simulations of Cavitation-Induced Damage on a Silica Slab Authors: Shekhar, A., Nomura, K., Rajiv, K., Nakano, A., Vashishta, P Cavitation bubble collapse causes severe damage to materials. For example, cavitation erosion is a major threat to the safety of nuclear power plants. The cavitation bubbles may also be utilized for preventing stress corrosion cracking

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

    Office of Scientific and Technical Information (OSTI)

    ParaDiS-FEM dislocation dynamics simulation code primer Citation Details In-Document Search Title: ParaDiS-FEM dislocation dynamics simulation code primer You are accessing a ...

  13. 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.

  14. Molecular dynamics simulations of hydrogen diffusion in aluminum

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

    Zhou, X. W.; El Gabaly, F.; Stavila, V.; Allendorf, M. D.

    2016-03-23

    In this study, hydrogen diffusion impacts the performance of solid-state hydrogen storage materials and contributes to the embrittlement of structural materials under hydrogen-containing environments. In atomistic simulations, the diffusion energy barriers are usually calculated using molecular statics simulations where a nudged elastic band method is used to constrain a path connecting the two end points of an atomic jump. This approach requires prior knowledge of the “end points”. For alloy and defective systems, the number of possible atomic jumps with respect to local atomic configurations is tremendous. Even when these jumps can be exhaustively studied, it is still unclear howmore » they can be combined to give an overall diffusion behavior seen in experiments. Here we describe the use of molecular dynamics simulations to determine the overall diffusion energy barrier from the Arrhenius equation. This method does not require information about atomic jumps, and it has additional advantages, such as the ability to incorporate finite temperature effects and to determine the pre-exponential factor. As a test case for a generic method, we focus on hydrogen diffusion in bulk aluminum. We find that the challenge of this method is the statistical variation of the results. However, highly converged energy barriers can be achieved by an appropriate set of temperatures, output time intervals (for tracking hydrogen positions), and a long total simulation time. Our results help elucidate the inconsistencies of the experimental diffusion data published in the literature. The robust approach developed here may also open up future molecular dynamics simulations to rapidly study diffusion properties of complex material systems in multidimensional spaces involving composition and defects.« less

  15. 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.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. Extracting the diffusion tensor from molecular dynamics simulation with Milestoning

    SciTech Connect (OSTI)

    Mugnai, Mauro L.; Elber, Ron

    2015-01-07

    We propose an algorithm to extract the diffusion tensor from Molecular Dynamics simulations with Milestoning. A Kramers-Moyal expansion of a discrete master equation, which is the Markovian limit of the Milestoning theory, determines the diffusion tensor. To test the algorithm, we analyze overdamped Langevin trajectories and recover a multidimensional Fokker-Planck equation. The recovery process determines the flux through a mesh and estimates local kinetic parameters. Rate coefficients are converted to the derivatives of the potential of mean force and to coordinate dependent diffusion tensor. We illustrate the computation on simple models and on an atomically detailed system—the diffusion along the backbone torsions of a solvated alanine dipeptide.

  1. SolOPT: PV and Solar Hot Water Hourly Simulation Software Tool - Energy

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

    Innovation Portal Solar Photovoltaic Solar Photovoltaic Building Energy Efficiency Building Energy Efficiency Find More Like This Return to Search SolOPT: PV and Solar Hot Water Hourly Simulation Software Tool National Renewable Energy Laboratory Contact NREL About This Technology Publications: PDF Document Publication Using SolOPT (835 KB) Technology Marketing Summary In order to increase the speed and scale of Renewable Energy (RE) solar project deployment on buildings, energy savings

  2. 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.

  3. Modifying the Soil and Water Assessment Tool to Simulate Cropland Carbon Flux: Model Development and Initial Evaluation

    SciTech Connect (OSTI)

    Zhang, Xuesong; Izaurralde, Roberto C.; Arnold, Jeffrey; Williams, Jimmy R.; Srinivasan, Raghavan

    2013-10-01

    Climate change is one of the most compelling modern issues and has important implications for almost every aspect of natural and human systems. The Soil and Water Assessment Tool (SWAT) model has been applied worldwide to support sustainable land and water management in a changing climate. However, the inadequacies of the existing carbon algorithm in SWAT limit its application in assessing impacts of human activities on CO2 emission, one important source of greenhouse gases (GHGs) that traps heat in the earth system and results in global warming. In this research, we incorporate a revised version of the CENTURY carbon model into SWAT to describe dynamics of soil organic matter (SOM)- residue and simulate land-atmosphere carbon exchange.

  4. A low dose simulation tool for CT systems with energy integrating detectors

    SciTech Connect (OSTI)

    Zabic, Stanislav; Morton, Thomas; Brown, Kevin M.; Wang Qiu

    2013-03-15

    Purpose: This paper introduces a new strategy for simulating low-dose computed tomography (CT) scans using real scans of a higher dose as an input. The tool is verified against simulations and real scans and compared to other approaches found in the literature. Methods: The conditional variance identity is used to properly account for the variance of the input high-dose data, and a formula is derived for generating a new Poisson noise realization which has the same mean and variance as the true low-dose data. The authors also derive a formula for the inclusion of real samples of detector noise, properly scaled according to the level of the simulated x-ray signals. Results: The proposed method is shown to match real scans in number of experiments. Noise standard deviation measurements in simulated low-dose reconstructions of a 35 cm water phantom match real scans in a range from 500 to 10 mA with less than 5% error. Mean and variance of individual detector channels are shown to match closely across the detector array. Finally, the visual appearance of noise and streak artifacts is shown to match in real scans even under conditions of photon-starvation (with tube currents as low as 10 and 80 mA). Additionally, the proposed method is shown to be more accurate than previous approaches (1) in achieving the correct mean and variance in reconstructed images from pure-Poisson noise simulations (with no detector noise) under photon-starvation conditions, and (2) in simulating the correct noise level and detector noise artifacts in real low-dose scans. Conclusions: The proposed method can accurately simulate low-dose CT data starting from high-dose data, including effects from photon starvation and detector noise. This is potentially a very useful tool in helping to determine minimum dose requirements for a wide range of clinical protocols and advanced reconstruction algorithms.

  5. Large-Scale Condensed Matter and Fluid Dynamics Simulations in Three

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

    Diverse Areas: Part II: Molecular Dynamics Study of Clay-Polymer Nanocomposites | Argonne Leadership Computing Facility Snapshot from a molecular dynamics simulation of a system containing 16 isolated clay sheets immersed in a polymer melt. , Snapshot from a molecular dynamics simulation of an isolated clay platelet (consisting of two sheets) immersed in water. Top image: Snapshot from a molecular dynamics simulation of a system containing 16 isolated clay sheets immersed in a polymer melt.

  6. 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.

  7. 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.

  8. New Structural-Dynamics Module for Offshore Multimember Substructures within the Wind Turbine Computer-Aided Engineering Tool FAST: Preprint

    SciTech Connect (OSTI)

    Song, H.; Damiani, R.; Robertson, A.; Jonkman, J.

    2013-08-01

    FAST, developed by the National Renewable Energy Laboratory (NREL), is a computer-aided engineering (CAE) tool for aero-hydro-servo-elastic analysis of land-based and offshore wind turbines. This paper discusses recent upgrades made to FAST to enable loads simulations of offshore wind turbines with fixed-bottom, multimember support structures (e.g., jackets and tripods, which are commonly used in transitional-depth waters). The main theory and strategies for the implementation of the multimember substructure dynamics module (SubDyn) within the new FAST modularization framework are introduced. SubDyn relies on two main engineering schematizations: 1) a linear frame finite-element beam (LFEB) model and 2) a dynamics system reduction via Craig-Bampton's method. A jacket support structure and an offshore system consisting of a turbine atop a jacket substructure were simulated to test the SubDyn module and to preliminarily assess results against results from a commercial finite-element code.

  9. Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations

    SciTech Connect (OSTI)

    Ohmura, Satoshi; Nagaya, Kiyonobu; Yao, Makoto; Shimojo, Fuyuki

    2015-08-17

    The dynamic properties of liquid B{sub 2}O{sub 3} under pressure and highly-charged bromophenol molecule are studied by using molecular dynamics (MD) simulations based on density functional theory (DFT). Diffusion properties of covalent liquids under high pressure are very interesting in the sense that they show unexpected pressure dependence. It is found from our simulation that the magnitude relation of diffusion coefficients for boron and oxygen in liquid B{sub 2}O{sub 3} shows the anomalous pressure dependence. The simulation clarified the microscopic origin of the anomalous diffusion properties. Our simulation also reveals the dissociation mechanism in the coulomb explosion of the highly-charged bromophenol molecule. When the charge state n is 6, hydrogen atom in the hydroxyl group dissociates at times shorter than 20 fs while all hydrogen atoms dissociate when n is 8. After the hydrogen dissociation, the carbon ring breaks at about 100 fs. There is also a difference on the mechanism of the ring breaking depending on charge states, in which the ring breaks with expanding (n = 6) or shrink (n = 8)

  10. Assessment of Tools and Data for System-Level Dynamic Analyses

    SciTech Connect (OSTI)

    Steven J. Piet; Nick R. Soelberg

    2011-06-01

    The only fuel cycle for which dynamic analyses and assessments are not needed is the null fuel cycle - no nuclear power. For every other concept, dynamic analyses are needed and can influence relative desirability of options. Dynamic analyses show how a fuel cycle might work during transitions from today's partial fuel cycle to something more complete, impact of technology deployments, location of choke points, the key time lags, when benefits can manifest, and how well parts of fuel cycles work together. This report summarizes the readiness of existing Fuel Cycle Technology (FCT) tools and data for conducting dynamic analyses on the range of options. VISION is the primary dynamic analysis tool. Not only does it model mass flows, as do other dynamic system analysis models, but it allows users to explore various potential constraints. The only fuel cycle for which constraints are not important are those in concept advocates PowerPoint presentations; in contrast, comparative analyses of fuel cycles must address what constraints exist and how they could impact performance. The most immediate tool need is extending VISION to the thorium/U233 fuel cycle. Depending on further clarification of waste management strategies in general and for specific fuel cycle candidates, waste management sub-models in VISION may need enhancement, e.g., more on 'co-flows' of non-fuel materials, constraints in waste streams, or automatic classification of waste streams on the basis of user-specified rules. VISION originally had an economic sub-model. The economic calculations were deemed unnecessary in later versions so it was retired. Eventually, the program will need to restore and improve the economics sub-model of VISION to at least the cash flow stage and possibly to incorporating cost constraints and feedbacks. There are multiple sources of data that dynamic analyses can draw on. In this report, 'data' means experimental data, data from more detailed theoretical or empirical

  11. APEX - a Petri net process modeling tool built on a discrete-event simulation system

    SciTech Connect (OSTI)

    Gish, J.W.

    1996-12-31

    APEX, the Animated Process Experimentation tool, provides a capability for defining, simulating and animating process models. Primarily constructed for the modeling and analysis of software process models, we have found that APEX is much more broadly applicable and is suitable for process modeling tasks outside the domain of software processes. APEX has been constructed as a library of simulation blocks that implement timed hierarchical colored Petri Nets. These Petri Net blocks operate in conjunction with EXTEND, a general purpose continuous and discrete-event simulation tool. EXTEND provides a flexible, powerful and extensible environment with features particularly suitable for the modeling of complex processes. APEX`s Petri Net block additions to EXTEND provide an inexpensive capability with well-defined and easily understood semantics that is a powerful, easy to use, flexible means to engage in process modeling and evaluation. The vast majority of software process research has focused on the enactment of software processes. Little has been said about the actual creation and evaluation of software process models necessary to support enactment. APEX has been built by the Software Engineering Process Technology Project at GTE Laboratories which has been focusing on this neglected area of process model definition and analysis. We have constructed high-level software lifecycle models, a set of models that demonstrate differences between four levels of the SEI Capability Maturity Model (CMM), customer care process models, as well as models involving more traditional synchronization and coordination problems such as producer-consumer and 2-phase commit. APEX offers a unique blend of technology from two different disciplines: discrete-event simulation and Petri Net modeling. Petri Nets provide a well-defined and rich semantics in a simple, easy to understand notation. The simulation framework allows for execution, animation, and measurement of the resultant models.

  12. A Distributed Electrochemistry Modeling Tool for Simulating SOFC Performance and Degradation

    SciTech Connect (OSTI)

    Recknagle, Kurtis P.; Ryan, Emily M.; Khaleel, Mohammad A.

    2011-10-13

    This report presents a distributed electrochemistry (DEC) model capable of investigating the electrochemistry and local conditions with the SOFC MEA based on the local microstructure and multi-physics. The DEC model can calculate the global current-voltage (I-V) performance of the cell as determined by the spatially varying local conditions through the thickness of the electrodes and electrolyte. The simulation tool is able to investigate the electrochemical performance based on characteristics of the electrode microstructure, such as particle size, pore size, electrolyte and electrode phase volume fractions, and triple-phase-boundary length. It can also investigate performance as affected by fuel and oxidant gas flow distributions and other environmental/experimental conditions such as temperature and fuel gas composition. The long-term objective for the DEC modeling tool is to investigate factors that cause electrode degradation and the decay of SOFC performance which decrease longevity.

  13. 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.

  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. Dynamic simulation of a direct carbonate fuel cell power plant

    SciTech Connect (OSTI)

    Ernest, J.B.; Ghezel-Ayagh, H.; Kush, A.K.

    1996-12-31

    Fuel Cell Engineering Corporation (FCE) is commercializing a 2.85 MW Direct carbonate Fuel Cell (DFC) power plant. The commercialization sequence has already progressed through construction and operation of the first commercial-scale DFC power plant on a U.S. electric utility, the 2 MW Santa Clara Demonstration Project (SCDP), and the completion of the early phases of a Commercial Plant design. A 400 kW fuel cell stack Test Facility is being built at Energy Research Corporation (ERC), FCE`s parent company, which will be capable of testing commercial-sized fuel cell stacks in an integrated plant configuration. Fluor Daniel, Inc. provided engineering, procurement, and construction services for SCDP and has jointly developed the Commercial Plant design with FCE, focusing on the balance-of-plant (BOP) equipment outside of the fuel cell modules. This paper provides a brief orientation to the dynamic simulation of a fuel cell power plant and the benefits offered.

  17. Molecular dynamics simulation of annealed ZnO surfaces

    SciTech Connect (OSTI)

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

    2015-04-24

    The effect of thermally annealing a slab of wurtzite ZnO, terminated by two surfaces, (0001) (which is oxygen-terminated) and (0001{sup ¯}) (which is Zn-terminated), is investigated via molecular dynamics simulation by using reactive force field (ReaxFF). We found that upon heating beyond a threshold temperature of ∼700 K, surface oxygen atoms begin to sublimate from the (0001) surface. The ratio of oxygen leaving the surface at a given temperature increases as the heating temperature increases. A range of phenomena occurring at the atomic level on the (0001) surface has also been explored, such as formation of oxygen dimers on the surface and evolution of partial charge distribution in the slab during the annealing process. It was found that the partial charge distribution as a function of the depth from the surface undergoes a qualitative change when the annealing temperature is above the threshold temperature.

  18. Simulator for Wind Farm Applications

    Energy Science and Technology Software Center (OSTI)

    2012-01-06

    A modular tool for simulating wind plant aerodynamics with computational fluid dynamics and turbine structural and control response to the incoming flow.

  19. 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.

  20. 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

  1. Direct Dynamics Simulation of Dissociation of the [CH3--I--OH...

    Office of Scientific and Technical Information (OSTI)

    Ion-Molecule Complex Citation Details In-Document Search Title: Direct Dynamics Simulation of Dissociation of the CH3--I--OH- Ion-Molecule Complex Direct dynamics ...

  2. 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

  3. The ArcSDE GIS Dynamic Population Model Tool for Savannah River Site Emergency Response

    SciTech Connect (OSTI)

    MCLANE, TRACY; JONES, DWIGHT

    2005-10-03

    The Savannah River Site (SRS) is a 310-square-mile Department of Energy site located near Aiken, South Carolina. With a workforce of over 10,000 employees and subcontractors, SRS emergency personnel must be able to respond to an emergency event in a timely and effective manner, in order to ensure the safety and security of the Site. Geographic Information Systems (GIS) provides the technology needed to give managers and emergency personnel the information they need to make quick and effective decisions. In the event of a site evacuation, knowing the number of on-site personnel to evacuate from a given area is an essential piece of information for emergency staff. SRS has developed a GIS Dynamic Population Model Tool to quickly communicate real-time information that summarizes employee populations by facility area and building and then generates dynamic maps that illustrate output statistics.

  4. 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)

  5. Reservoir Modeling by Data Integration via Intermediate Spaces and Artificial Intelligence Tools in MPS Simulation Frameworks

    SciTech Connect (OSTI)

    Ahmadi, Rouhollah; Khamehchi, Ehsan

    2013-12-15

    Conditioning stochastic simulations are very important in many geostatistical applications that call for the introduction of nonlinear and multiple-point data in reservoir modeling. Here, a new methodology is proposed for the incorporation of different data types into multiple-point statistics (MPS) simulation frameworks. Unlike the previous techniques that call for an approximate forward model (filter) for integration of secondary data into geologically constructed models, the proposed approach develops an intermediate space where all the primary and secondary data are easily mapped onto. Definition of the intermediate space, as may be achieved via application of artificial intelligence tools like neural networks and fuzzy inference systems, eliminates the need for using filters as in previous techniques. The applicability of the proposed approach in conditioning MPS simulations to static and geologic data is verified by modeling a real example of discrete fracture networks using conventional well-log data. The training patterns are well reproduced in the realizations, while the model is also consistent with the map of secondary data.

  6. Learning environment simulator: a tool for local decision makers and first responders

    SciTech Connect (OSTI)

    Leclaire, Rene J; Hirsch, Gary B

    2009-01-01

    The National Infrastructure Simulation and Analysis Center (NISAC) has developed a prototype learning environment simulator (LES) based on the Critical Infrastructure Protection Decision Support System (CIPDSS) infrastructure and scenario models. The LES is designed to engage decision makers at the grass-roots level (local/city/state) to deepen their understanding of an evolving crisis, enhance their intuition and allow them to test their own strategies for events before they occur. An initial version is being developed, centered on a pandemic influenza outbreak and has been successfully tested with a group of hospital administrators and first responders. LES is not a predictive tool but rather a simulated environment allowing the user to experience the complexities of a crisis before it happens. Users can contrast various approaches to the crisis, competing with alternative strategies of their own or other participants. LES is designed to assist decision makers in making informed choices by functionally representing relevant scenarios before they occur, including impacts to critical infrastructures with their interdependencies, and estimating human health & safety and economic impacts. In this paper a brief overview of the underlying models are given followed by a description of the LES, its interface and usage and an overview of the experience testing LES with a group of hospital administrators and first responders. The paper concludes with a brief discussion of the work remaining to make LES operational.

  7. Large-Scale Condensed Matter and Fluid Dynamics Simulations in...

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

    Simulations in Three Diverse Areas: Whole Brain Blood Flow Simulations PI Name: Peter ... blood flow behavior in the neighborhood of bifurcations and aneurysms within the brain. ...

  8. 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.

  9. HyPro: A Financial Tool for Simulating Hydrogen Infrastructure Development, Final Report

    SciTech Connect (OSTI)

    Brian D. James, Peter O. Schmidt, Julie Perez

    2008-12-01

    This report summarizes a multi-year Directed Technologies Inc. (DTI) project to study the build-out of hydrogen production facilities during the transition from gasoline internal combustion engine vehicle to hydrogen fuel cell vehicles. The primary objectives of the project are to develop an enhanced understanding of hydrogen production issues during the transition period (out to 2050) and to develop recommendations for the DOE on areas of further study. These objectives are achieved by conducting economic and scenario analysis to predict how industry would provide the hydrogen production, delivery and dispensing capabilities necessary to satisfy increased hydrogen demand. The primary tool used for the analysis is a custom created MatLab simulation tool entitled HyPro (short for Hydrogen Production). This report describes the calculation methodology used in HyPro, the baseline assumptions, the results of the baseline analysis and several corollary studies. The appendices of this report included a complete listing of model assumptions (capital costs, efficiencies, feedstock prices, delivery distances, etc.) and a step-by-step manual on the specific operation of the HyPro program. This study was made possible with funding from the U.S. Department of Energy (DOE).

  10. Implementation of Parallel Dynamic Simulation on Shared-Memory vs. Distributed-Memory Environments

    SciTech Connect (OSTI)

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

    2015-12-09

    Power system dynamic simulation computes the system response to a sequence of large disturbance, such as sudden changes in generation or load, or a network short circuit followed by protective branch switching operation. It consists of a large set of differential and algebraic equations, which is computational intensive and challenging to solve using single-processor based dynamic simulation solution. High-performance computing (HPC) based parallel computing is a very promising technology to speed up the computation and facilitate the simulation process. This paper presents two different parallel implementations of power grid dynamic simulation using Open Multi-processing (OpenMP) on shared-memory platform, and Message Passing Interface (MPI) on distributed-memory clusters, respectively. The difference of the parallel simulation algorithms and architectures of the two HPC technologies are illustrated, and their performances for running parallel dynamic simulation are compared and demonstrated.

  11. Development of a Groundwater Transport Simulation Tool for Remedial Process Optimization

    SciTech Connect (OSTI)

    Ivarson, Kristine A.; Hanson, James P.; Tonkin, M.; Miller, Charles W.; Baker, S.

    2015-01-14

    The groundwater remedy for hexavalent chromium at the Hanford Site includes operation of five large pump-and-treat systems along the Columbia River. The systems at the 100-HR-3 and 100-KR-4 groundwater operable units treat a total of about 9,840 liters per minute (2,600 gallons per minute) of groundwater to remove hexavalent chromium, and cover an area of nearly 26 square kilometers (10 square miles). The pump-and-treat systems result in large scale manipulation of groundwater flow direction, velocities, and most importantly, the contaminant plumes. Tracking of the plumes and predicting needed system modifications is part of the remedial process optimization, and is a continual process with the goal of reducing costs and shortening the timeframe to achieve the cleanup goals. While most of the initial system evaluations are conducted by assessing performance (e.g., reduction in contaminant concentration in groundwater and changes in inferred plume size), changes to the well field are often recommended. To determine the placement for new wells, well realignments, and modifications to pumping rates, it is important to be able to predict resultant plume changes. In smaller systems, it may be effective to make small scale changes periodically and adjust modifications based on groundwater monitoring results. Due to the expansive nature of the remediation systems at Hanford, however, additional tools were needed to predict the plume reactions to system changes. A computer simulation tool was developed to support pumping rate recommendations for optimization of large pump-and-treat groundwater remedy systems. This tool, called the Pumping Optimization Model, or POM, is based on a 1-layer derivation of a multi-layer contaminant transport model using MODFLOW and MT3D.

  12. The Quick Energy Simulation Tool (eQUEST) | Open Energy Information

    Open Energy Info (EERE)

    search Tool Summary LAUNCH TOOL Name: eQUEST AgencyCompany Organization: James J. Hirsh & Associates Partner: Lawrence Berkeley National Laboratory (LBNL) Sector: Energy...

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

    Office of Scientific and Technical Information (OSTI)

    Subject: 42 ENGINEERING NOT INCLUDED IN OTHER CATEGORIES; STIRLING ENGINES; MATHEMATICAL MODELS; COMPUTERIZED SIMULATION; CALCULATION METHODS; COMPARATIVE EVALUATIONS; PRESSURE ...

  14. The Terascale Simulation Tools and Technologies Center Annual Report August 15, 2001-September 30, 2002

    SciTech Connect (OSTI)

    Glimm, J; Brown, D L; Freitag, L

    2002-09-30

    The overall goal of the TSTT Center is to enable the scientific community to more easily use modern high-order, adaptive, parallel mesh and discretization tools. To achieve this goal, we are following three distinct but related paths. The first is to work directly with a number of lead application teams (for the most part SciDAC-funded) to use such technologies in their application domains. The second is to create new technology that eases the use of such tools, not only for our designated application partners, but across a broad range of application areas that require mesh and discretization tools for scientific simulation. The main technology thrust is not to create new tools (although some of this will occur), but to create new capabilities that will allow the use of these tools interoperably. This very profound step can be compared to the shift from hand craftmanship to manufactured products with interchangable components which revolutionized the world economy one to two centuries ago. The third component of our efforts is to embed this work in a larger framework of related activities, each seeking a similar, and profound, change in the practice of computational science. To ensure the relevance of our work to the SciDAC program goals, we originally selected six application areas, and in each, one or more application projects and teams with which to work directly. One application collaboration which targeted the development of an adaptive mesh refinement capability for the oceanographic code POP was postponed and may be dropped due to unanticipated technical obstacles in the specific goal selected. One new application involving jet breakup for spray combustion was added. The initial job of establishing good working relations, agreement on a plan of action, and obtaining initial results was accomplished in all cases. In general, our work with the applications has been more difficult than anticipated, in spite of the experience of the TSTT team members in similar

  15. Experimental characterization of energetic material dynamics for multiphase blast simulation.

    SciTech Connect (OSTI)

    Beresh, Steven Jay; Wagner, Justin L.; Kearney, Sean Patrick; Wright, Elton K.; Baer, Melvin R.; Pruett, Brian Owen Matthew

    2011-09-01

    Currently there is a substantial lack of data for interactions of shock waves with particle fields having volume fractions residing between the dilute and granular regimes, which creates one of the largest sources of uncertainty in the simulation of energetic material detonation. To close this gap, a novel Multiphase Shock Tube has been constructed to drive a planar shock wave into a dense gas-solid field of particles. A nearly spatially isotropic field of particles is generated in the test section by a gravity-fed method that results in a spanwise curtain of spherical 100-micron particles having a volume fraction of about 19%. Interactions with incident shock Mach numbers of 1.66, 1.92, and 2.02 were achieved. High-speed schlieren imaging simultaneous with high-frequency wall pressure measurements are used to reveal the complex wave structure associated with the interaction. Following incident shock impingement, transmitted and reflected shocks are observed, which lead to differences in particle drag across the streamwise dimension of the curtain. Shortly thereafter, the particle field begins to propagate downstream and spread. For all three Mach numbers tested, the energy and momentum fluxes in the induced flow far downstream are reduced about 30-40% by the presence of the particle field. X-Ray diagnostics have been developed to penetrate the opacity of the flow, revealing the concentrations throughout the particle field as it expands and spreads downstream with time. Furthermore, an X-Ray particle tracking velocimetry diagnostic has been demonstrated to be feasible for this flow, which can be used to follow the trajectory of tracer particles seeded into the curtain. Additional experiments on single spherical particles accelerated behind an incident shock wave have shown that elevated particle drag coefficients can be attributed to increased compressibility rather than flow unsteadiness, clarifying confusing results from the historical database of shock tube

  16. First Principals and Classical Molecular Dynamics Simulations of Solvated Benzene

    SciTech Connect (OSTI)

    Allesch, M; Lightstone, F; Schwegler, E; Galli, G

    2007-09-11

    We have performed extensive ab initio and classical MD simulations of benzene in water in order to examine the unique solvation structures that are formed. Qualitative differences between classical and ab initio MD simulations are found and the importance of various technical simulation parameters is examined. Our comparison indicates that non-polarizable classical models are not capable of describing the solute-water interface correctly if local interactions become energetically comparable to water hydrogen bonds. In addition, a comparison is made between a rigid water model and fully flexible water within ab initio MD simulations which shows that both models agree qualitatively for this challenging system.

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

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

    cooled model deliverable due. n FY15 web application deliverable due. n FY15 ... with user friendly interfaces (Excel Web) allow common simulation environment and ...

  18. 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 ...

  19. 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

  20. Kinetic Simulations of Fusion Energy Dynamics at the Extreme Scale |

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

    Argonne Leadership Computing Facility Electrostatic potential in a particle-in-cell simulation of a tokamak plasma. The tokamak fusion device uses magnetic fields to contain a heated plasma in a toroidal shape. Pictured is the electrostatic potential in the simulated tokamak. The plasma, being made up of charged particles, is driven by the potential; the two evolve self-consistently. Chad Jones and Kwan-Liu Ma, University of California, Davis; Stephane Ethier, Princeton Plasma Physics

  1. Dynamic simulation of the Hanford tank waste remediation system

    SciTech Connect (OSTI)

    Harmsen, R.W., Westinghouse Hanford

    1996-05-03

    Cleaning up and disposing of approximately 50 years of nuclear waste is the main mission at the U.S. Department of Energy`s Hanford Nuclear Reservation, located in the southeastern part of the state of Washington. A major element of the total cleanup effort involves retrieving, processing, and disposing of radioactive and hazardous waste stored in 177 underground storage tanks. This effort, referred to as the Tank Waste Remediation System (TWRS), is expected to cost billions of dollars and take approximately 25 years to complete. Several computer simulations of this project are being created, focusing on both programmatic and detailed engineering issues. This paper describes one such simulation activity, using the ithink(TM)computer simulation software. The ithink(TM) simulation includes a representation of the complete TWRS cleanup system, from retrieval of waste through intermediate processing and final vitrification of waste for disposal. Major issues addressed to date by the simulation effort include the need for new underground storage tanks to support TWRS activities, and the estimated design capacities for various processing facilities that are required to support legally mandated program commitment dates. This paper discusses how the simulation was used to investigate these questions.

  2. AMIP Simulation with the CAM4 Spectral Element Dynamical Core

    SciTech Connect (OSTI)

    Evans, Katherine J; Lauritzen, Peter; Mishra, Saroj; Neale, Rich; Taylor, Mark; Tribbia, Joe

    2013-01-01

    We evaluate the climate produced by the Community Earth System Model, version 1, running with the new spectral-element atmospheric dynamical core option. The spectral-element method is congured to use a cubed-sphere grid, providing quasi-uniform resolution over the sphere, increased parallel scalability and removing the need for polar filters. It uses a fourth order accurate spatial discretization which locally conserves mass and moist total energy. Using the Atmosphere Model Intercomparison Project protocol, we compare the results from the spectral-element dy- namical core with those produced by the default nite-volume dynamical core and with observations.

  3. Carbon atom, dimer and trimer chemistry on diamond surfaces from molecular dynamics simulations

    SciTech Connect (OSTI)

    Valone, S.M.

    1995-07-01

    Spectroscopic studies of various atmospheres appearing in diamond film synthesis suggest evidence for carbon atoms, dimers, or trimers. Molecular dynamics simulations with the Brenner hydrocarbon potential are being used to investigate the elementary reactions of these species on a hydrogen-terminated diamond (111) surface. In principle these types of simulations can be extended to simulations of growth morphologies, in the 1-2 monolayer regime presently.

  4. Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

    SciTech Connect (OSTI)

    Feng, Wei; Xu, Luting; Li, Xin-Qi; Fang, Weihai; Yan, YiJing

    2014-07-15

    Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on the electronic states by the classical motion of atoms. Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.

  5. 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)

  6. Development of Design and Simulation Tool for Hybrid Geothermal Heat Pump System

    Broader source: Energy.gov [DOE]

    This project will expand Expand eQUEST, a building energy analysis software with latest implementation of DOE-2, for simulations of HGSHP systems and improve its existing simulation capabilities for ordinary GSHP systems.

  7. 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.

  8. A comparison of simulation models for predicting soil water dynamics in bare and vegetated lysimeters

    SciTech Connect (OSTI)

    Link, S.O.; Kickert, R.N.; Fayer, M.J.; Gee, G.W.

    1993-06-01

    This report describes the results of simulation models used to predict soil water storage dynamics at the Field Lysimeter Test Facility (FLTF) weighing lysimeters. The objectives of this research is to develop the capability to predict soil water storage dynamics with plants in support of water infiltration control studies for the Hanford Permanent Isolation Barrier Development Program. It is important to gain confidence in one`s ability to simulate soil water dynamics over long time periods to assess the barrier`s ability to prevent drainage. Two models were compared for their ability to simulate soil water storage dynamics with and without plants in weighing lysimeters, the soil water infiltration and movement (SWIM) and the simulation of production and utilization of rangelands (SPUR-91) models. These models adequately simulated soil water storage dynamics for the weighing lysimeters. The range of root mean square error values for the two models was 7.0 to 19.8. This compares well with the range reported by Fayer et al. (1992) for the bare soil data sets of 8.1 to 22.1. Future research will test the predictive capability of these models for longer term lysimeter data sets and for historical data sets collected in various plant community types.

  9. Large scale condensed matter and fluid dynamics simulations | Argonne

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

    Leadership Computing Facility , (a)Snapshots of the vorticity field of a UPO located in weakly turbulent flow with Re=371 and period equal to 26864 LB time steps. The quantity shown is the magnitude of vorticity above a given cut-off level. Red corresponds to large negative vorticity (clockwise rotation), and blue to large positive vorticity (counter-clockwise rotation). (b)Initial stucture of the large LDH-nucleic acid models, (a) System, at the start of the simulation. For clarity, water

  10. Hybrid Electro-Mechanical Simulation Tool for Wind Turbine Generators: Preprint

    SciTech Connect (OSTI)

    Singh, M.; Muljadi, E.; Jonkman, J.

    2013-05-01

    This paper describes the use of MATLAB/Simulink to simulate the electrical and grid-related aspects of a WTG and the FAST aero-elastic wind turbine code to simulate the aerodynamic and mechanical aspects of the WTG. The combination of the two enables studies involving both electrical and mechanical aspects of the WTG.

  11. 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.

  12. Low Wind Speed Technology Phase II: Offshore Floating Wind Turbine Concepts: Fully Coupled Dynamic Response Simulations; Massachusetts Institute of Technology

    SciTech Connect (OSTI)

    Not Available

    2006-03-01

    This fact sheet describes a subcontract with Massachusetts Institute of Technology to study dynamic response simulations to evaluate floating platform concepts for offshore wind turbines.

  13. Molecular dynamics simulations of soliton-like structures in a dusty plasma medium

    SciTech Connect (OSTI)

    Tiwari, Sanat Kumar Das, Amita; Sen, Abhijit; Kaw, Predhiman

    2015-03-15

    The existence and evolution of soliton-like structures in a dusty plasma medium are investigated in a first principles approach using molecular dynamic (MD) simulations of particles interacting via a Yukawa potential. These localized structures are found to exist in both weakly and strongly coupled regimes with their structures becoming sharper as the correlation effects between the dust particles get stronger. A surprising result, compared to fluid simulations, is the existence of rarefactive soliton-like structures in our non-dissipative system, a feature that arises from the charge conjugation symmetry property of the Yukawa fluid. Our simulation findings closely resemble many diverse experimental results reported in the past.

  14. Femtosecond photoelectron spectroscopy: a new tool for the study of anion dynamics

    SciTech Connect (OSTI)

    Greenblatt, B.J.

    1999-02-01

    A new experimental technique for the time-resolved study of anion reactions is presented. Using femtosecond laser pulses, which provide extremely fast ({approx} 100 fs) time resolution, in conjunction with photoelectron spectroscopy, which reveals differences between anion and neutral potential energy surfaces, a complex anion reaction can be followed from its inception through the formation of asymptotic products. Experimental data can be modeled quantitatively using established theoretical approaches, allowing for the refinement of potential energy surfaces as well as dynamical models. After a brief overview, a detailed account of the construction of the experimental apparatus is presented. Documentation of the data acquisition program is contained in the Appendix. The first experimental demonstration of the technique is then presented for I{sub 2}{sup -} photodissociation, modeled using a simulation program which is also detailed in the Appendix. The investigation of I{sub 2}{sup -} photodissociation in several size-selected I{sub 2}{sup -}(Ar){sub n} (n = 6-20) and I{sub 2}{sup -}(CO{sub 2}){sub n} (n = 4-16) clusters forms the heart of the dissertation. In a series of chapters, the numerous effects of solvation on this fundamental bond-breaking reaction are explored, the most notable of which is the recombination of I{sub 2}{sup -} on the ground {tilde X}({sup 2}{Sigma}{sub u}{sup +}) state in sufficiently large clusters. Recombination and trapping of I{sub 2}{sup -} on the excited {tilde A}({sup 2}{Pi}{sub 3/2,g}) state is also observed in both types of clusters. The studies have revealed electronic state transitions, the first step in recombination, on a {approx}500 fs to {approx}10 ps timescale. Accompanying the changes in electronic state is solvent reorganization, which occurs on a similar timescale. Over longer periods ({approx}1 ps to >200 ps), energy is transferred from vibrationally excite d I{sub 2}{sup -} to modes of the solvent, which in turn leads

  15. 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.

  16. NREL: Dynamic Maps, GIS Data, and Analysis Tools - MapSearch

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

    Bookmark and Share MapSearch MapSearch Logo is a computer monitor with a magnifying glass suspended in the air before it. Use our MapSearch tool to easily search our collection of ...

  17. Ensemble Sampling vs. Time Sampling in Molecular Dynamics Simulations of Thermal Conductivity

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

    Gordiz, Kiarash; Singh, David J.; Henry, Asegun

    2015-01-29

    In this report we compare time sampling and ensemble averaging as two different methods available for phase space sampling. For the comparison, we calculate thermal conductivities of solid argon and silicon structures, using equilibrium molecular dynamics. We introduce two different schemes for the ensemble averaging approach, and show that both can reduce the total simulation time as compared to time averaging. It is also found that velocity rescaling is an efficient mechanism for phase space exploration. Although our methodology is tested using classical molecular dynamics, the ensemble generation approaches may find their greatest utility in computationally expensive simulations such asmore » first principles molecular dynamics. For such simulations, where each time step is costly, time sampling can require long simulation times because each time step must be evaluated sequentially and therefore phase space averaging is achieved through sequential operations. On the other hand, with ensemble averaging, phase space sampling can be achieved through parallel operations, since each ensemble is independent. For this reason, particularly when using massively parallel architectures, ensemble sampling can result in much shorter simulation times and exhibits similar overall computational effort.« less

  18. Computational Particle Dynamic Simulations on Multicore Processors (CPDMu) Final Report ?? 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

  19. Interplay between the structure and dynamics in liquid and undercooled boron: An ab initio molecular dynamics simulation study

    SciTech Connect (OSTI)

    Jakse, N.; Pasturel, A.

    2014-12-21

    In the present work, the structural and dynamic properties of liquid and undercooled boron are investigated by means of ab initio molecular dynamics simulation. Our results show that both liquid and undercooled states present a well pronounced short-range order (SRO) mainly due to the formation of inverted umbrella structural units. Moreover, we observe the development of a medium-range order (MRO) in the undercooling regime related to the increase of inverted umbrella structural units and of their interconnection as the temperature decreases. We also evidence that this MRO leads to a partial crystallization in the β-rhombohedral crystal below T = 1900 K. Finally, we discuss the role played by the SRO and MRO in the nearly Arrhenius evolution of the diffusion and the non-Arrhenius temperature dependence of the shear viscosity, in agreement with the experiment.

  20. Atomistic Simulation of Nafion Membrane: 2. Dynamics of Water Molecules and Hydronium Ions

    SciTech Connect (OSTI)

    Devanathan, Ram; Venkatnathan, Arun; Dupuis, Michel

    2007-10-20

    We have performed a detailed and comprehensive analysis of the dynamics of water molecules and hydronium ions in hydrated Nafion using classical molecular dynamics simulations with the DREIDING force field. In addition to calculating diffusion coefficients as a function of hydration level, we have also determined mean residence time of H2O molecules and H3O+ ions in the first solvation shell of SO3- groups. The diffusion coefficient of H2O molecules increases with increasing hydration level and is in good agreement with experiment. The mean residence time of H2O molecules decreases with increasing membrane hydration from 1 ns at a low hydration level to 75 ps at the highest hydration level studied. These dynamical changes are related to the changes in membrane nanostructure reported in the first part of this work. Our results provide insights into slow proton dynamics observed in neutron scattering experiments and are consistent with the Gebel model of Nafion structure.

  1. Recovery act. Development of design and simulation tool for hybrid geothermal heat pump system

    SciTech Connect (OSTI)

    Wang, Shaojie; Ellis, Dan

    2014-05-29

    The ground source heat pump (GSHP) system is one of the most energy efficient HVAC technologies in the current market. However, the heat imbalance may degrade the ability of the ground loop heat exchanger (GLHX) to absorb or reject heat. The hybrid GSHP system, which combines a geothermal well field with a supplemental boiler or cooling tower, can balance the loads imposed on the ground loop heat exchangers to minimize its size while retaining superior energy efficiency. This paper presents a recent simulation-based study with an intention to compare multiple common control strategies used in hybrid GSHP systems, including fixed setpoint, outside air reset, load reset, and wetbulb reset. A small office in Oklahoma City conditioned by a hybrid GSHP system was simulated with the latest version of eQUEST 3.7[1]. The simulation results reveal that the hybrid GSHP system has the excellent capability to meet the cooling and heating setpoints during the occupied hours, balance thermal loads on the ground loop, as well as improve the thermal comfort of the occupants with the undersized well field.

  2. 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.

  3. 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 proteinsolvent 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.

  4. 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

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

    SciTech Connect (OSTI)

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

    2015-04-14

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

  6. 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.

  7. Adaptive resolution simulation of a biomolecule and its hydration shell: Structural and dynamical properties

    SciTech Connect (OSTI)

    Fogarty, Aoife C. Potestio, Raffaello Kremer, Kurt

    2015-05-21

    A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.

  8. A Micro-Grid Simulator Tool (SGridSim) using Effective Node-to-Node Complex Impedance (EN2NCI) Models

    SciTech Connect (OSTI)

    Udhay Ravishankar; Milos manic

    2013-08-01

    This paper presents a micro-grid simulator tool useful for implementing and testing multi-agent controllers (SGridSim). As a common engineering practice it is important to have a tool that simplifies the modeling of the salient features of a desired system. In electric micro-grids, these salient features are the voltage and power distributions within the micro-grid. Current simplified electric power grid simulator tools such as PowerWorld, PowerSim, Gridlab, etc, model only the power distribution features of a desired micro-grid. Other power grid simulators such as Simulink, Modelica, etc, use detailed modeling to accommodate the voltage distribution features. This paper presents a SGridSim micro-grid simulator tool that simplifies the modeling of both the voltage and power distribution features in a desired micro-grid. The SGridSim tool accomplishes this simplified modeling by using Effective Node-to-Node Complex Impedance (EN2NCI) models of components that typically make-up a micro-grid. The term EN2NCI models means that the impedance based components of a micro-grid are modeled as single impedances tied between their respective voltage nodes on the micro-grid. Hence the benefit of the presented SGridSim tool are 1) simulation of a micro-grid is performed strictly in the complex-domain; 2) faster simulation of a micro-grid by avoiding the simulation of detailed transients. An example micro-grid model was built using the SGridSim tool and tested to simulate both the voltage and power distribution features with a total absolute relative error of less than 6%.

  9. 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.

  10. Evaporative cooling of microscopic water droplets in vacuo: Molecular dynamics simulations and kinetic gas theory

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

    Schlesinger, Daniel; Sellberg, Jonas A.; Nilsson, Anders; Pettersson, Lars G. M.

    2016-03-22

    In the present study, we investigate the process of evaporative cooling of nanometer-sized droplets in vacuum using molecular dynamics simulations with the TIP4P/2005 water model. The results are compared to the temperature evolution calculated from the Knudsen theory of evaporation which is derived from kinetic gas theory. The calculated and simulation results are found to be in very good agreement for an evaporation coefficient equal to unity. Lastly, our results are of interest to experiments utilizing droplet dispensers as well as to cloud micro-physics.

  11. RAVEN as a tool for dynamic probabilistic risk assessment: Software overview

    SciTech Connect (OSTI)

    Alfonsi, A.; Rabiti, C.; Mandelli, D.; Cogliati, J. J.; Kinoshita, R. A.

    2013-07-01

    RAVEN is a software tool under development at the Idaho National Laboratory (INL) that acts as the control logic driver and post-processing tool for the newly developed Thermal-Hydraulic code RELAP-7. The scope of this paper is to show the software structure of RAVEN and its utilization in connection with RELAP-7. A short overview of the mathematical framework behind the code is presented along with its main capabilities such as on-line controlling/ monitoring and Monte-Carlo sampling. A demo of a Station Black Out PRA analysis of a simplified Pressurized Water Reactor (PWR) model is shown in order to demonstrate the Monte-Carlo and clustering capabilities. (authors)

  12. RAVEN AS A TOOL FOR DYNAMIC PROBABILISTIC RISK ASSESSMENT: SOFTWARE OVERVIEW

    SciTech Connect (OSTI)

    Alfonsi Andrea; Mandelli Diego; Rabiti Cristian; Joshua Cogliati; Robert Kinoshita

    2013-05-01

    RAVEN is a software tool under development at the Idaho National Laboratory (INL) that acts as the control logic driver and post-processing tool for the newly developed Thermo-Hydraylic code RELAP- 7. The scope of this paper is to show the software structure of RAVEN and its utilization in connection with RELAP-7. A short overview of the mathematical framework behind the code is presented along with its main capabilities such as on-line controlling/monitoring and Monte-Carlo sampling. A demo of a Station Black Out PRA analysis of a simplified Pressurized Water Reactor (PWR) model is shown in order to demonstrate the Monte-Carlo and clustering capabilities.

  13. 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

  14. 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.

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

    SciTech Connect (OSTI)

    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 acetylcholine 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.

  16. Dynamical properties of fractal networks: Scaling, numerical simulations, and physical realizations

    SciTech Connect (OSTI)

    Nakayama, T.; Yakubo, K. ); Orbach, R.L. )

    1994-04-01

    This article describes the advances that have been made over the past ten years on the problem of fracton excitations in fractal structures. The relevant systems to this subject are so numerous that focus is limited to a specific structure, the percolating network. Recent progress has followed three directions: scaling, numerical simulations, and experiment. In a happy coincidence, large-scale computations, especially those involving array processors, have become possible in recent years. Experimental techniques such as light- and neutron-scattering experiments have also been developed. Together, they form the basis for a review article useful as a guide to understanding these developments and for charting future research directions. In addition, new numerical simulation results for the dynamical properties of diluted antiferromagnets are presented and interpreted in terms of scaling arguments. The authors hope this article will bring the major advances and future issues facing this field into clearer focus, and will stimulate further research on the dynamical properties of random systems.

  17. 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.

  18. 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.

  19. Validation and verification of MCNP6 as a new simulation tool useful for medical applications

    SciTech Connect (OSTI)

    Mashnik, Stepan G

    2011-01-06

    MCNP6, the latest and most advanced LANL transport code, representing a merger of MCNP5 and MCNPX has been Validated and Verified (V&V) against different experimental data and results by other codes relevant to medical applications. In the present work, we V&V MCNP6 using mainly the latest modifications of the Cascade-Exciton Model (CEM) and of the Los Alamos version of the Quark-Gluon String Model (LAQGSM) event generators CEM03.02 and LAQGSM03.03. We found that MCNP6 describes well data of interest for medical applications measured on both thin and thick targets and agrees very well with similar results obtained with other codes; MCNP6 may be a very useful tool for medical applications We plan to make MCNP6 available to the public via RSICC at Oak Ridge in the middle of 2011 but we are allowed to provide it to friendly US Beta-users outside LANL already now.

  20. 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.

  1. Dissipative particle dynamics simulation of dilute polymer solutions—Inertial effects and hydrodynamic interactions

    SciTech Connect (OSTI)

    Zhao, Tongyang; Wang, Xiaogong; Jiang, Lei; Larson, Ronald G.

    2014-07-01

    We examine the accuracy of dissipative particle dynamics (DPD) simulations of polymers in dilute solutions with hydrodynamic interaction (HI), at the theta point, modeled by setting the DPD conservative interaction between beads to zero. We compare the first normal-mode relaxation time extracted from the DPD simulations with theoretical predictions from a normal-mode analysis for theta chains. We characterize the influence of bead inertia within the coil by a ratio L{sub m}/R{sub g}, where L{sub m} is the ballistic distance over which bead inertia is lost, and R{sub g} is the radius of gyration of the polymer coil, while the HI strength per bead h* is determined by the ratio of bead hydrodynamic radius (r{sub H}) to the equilibrium spring length. We show how to adjust h* through the spring length and monomer mass, and how to optimize the accuracy of DPD for fixed h* by increasing the friction coefficient (γ ≥ 9) and by incorporating a nonlinear distance dependence into the frictional interaction. Even with this optimization, DPD simulations exhibit deviations of over 20% from the theoretical normal-mode predictions for high HI strength with h* ≥ 0.20, for chains with as many as 100 beads, which is a larger deviation than is found for Stochastic rotation dynamics simulations for similar chains lengths and values of h*.

  2. Benchmark of numerical tools simulating beam propagation and secondary particles in ITER NBI

    SciTech Connect (OSTI)

    Sartori, E. Veltri, P.; Serianni, G.; Dlougach, E.; Hemsworth, R.; Singh, M.

    2015-04-08

    Injection of high energy beams of neutral particles is a method for plasma heating in fusion devices. The ITER injector, and its prototype MITICA (Megavolt ITER Injector and Concept Advancement), are large extrapolations from existing devices: therefore numerical modeling is needed to set thermo-mechanical requirements for all beam-facing components. As the power and charge deposition originates from several sources (primary beam, co-accelerated electrons, and secondary production by beam-gas, beam-surface, and electron-surface interaction), the beam propagation along the beam line is simulated by comprehensive 3D models. This paper presents a comparative study between two codes: BTR has been used for several years in the design of the ITER HNB/DNB components; SAMANTHA code was independently developed and includes additional phenomena, such as secondary particles generated by collision of beam particles with the background gas. The code comparison is valuable in the perspective of the upcoming experimental operations, in order to prepare a reliable numerical support to the interpretation of experimental measurements in the beam test facilities. The power density map calculated on the Electrostatic Residual Ion Dump (ERID) is the chosen benchmark, as it depends on the electric and magnetic fields as well as on the evolution of the beam species via interaction with the gas. Finally the paper shows additional results provided by SAMANTHA, like the secondary electrons produced by volume processes accelerated by the ERID fringe-field towards the Cryopumps.

  3. 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

  4. 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.

  5. Phantom-based experimental validation of computational fluid dynamics simulations on cerebral aneurysms

    SciTech Connect (OSTI)

    Sun Qi; Groth, Alexandra; Bertram, Matthias; Waechter, Irina; Bruijns, Tom; Hermans, Roel; Aach, Til

    2010-09-15

    Purpose: Recently, image-based computational fluid dynamics (CFD) simulation has been applied to investigate the hemodynamics inside human cerebral aneurysms. The knowledge of the computed three-dimensional flow fields is used for clinical risk assessment and treatment decision making. However, the reliability of the application specific CFD results has not been thoroughly validated yet. Methods: In this work, by exploiting a phantom aneurysm model, the authors therefore aim to prove the reliability of the CFD results obtained from simulations with sufficiently accurate input boundary conditions. To confirm the correlation between the CFD results and the reality, virtual angiograms are generated by the simulation pipeline and are quantitatively compared to the experimentally acquired angiograms. In addition, a parametric study has been carried out to systematically investigate the influence of the input parameters associated with the current measuring techniques on the flow patterns. Results: Qualitative and quantitative evaluations demonstrate good agreement between the simulated and the real flow dynamics. Discrepancies of less than 15% are found for the relative root mean square errors of time intensity curve comparisons from each selected characteristic position. The investigated input parameters show different influences on the simulation results, indicating the desired accuracy in the measurements. Conclusions: This study provides a comprehensive validation method of CFD simulation for reproducing the real flow field in the cerebral aneurysm phantom under well controlled conditions. The reliability of the CFD is well confirmed. Through the parametric study, it is possible to assess the degree of validity of the associated CFD model based on the parameter values and their estimated accuracy range.

  6. Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N{sub 2}CO photodissociation

    SciTech Connect (OSTI)

    Xie, Binbin; Liu, Lihong; Cui, Ganglong; Fang, Wei-Hai; Cao, Jun; Feng, Wei; Li, Xin-qi

    2015-11-21

    In this work, the recently introduced quantum trajectory mean-field (QTMF) approach is implemented and employed to explore photodissociation dynamics of diazirinone (N{sub 2}CO), which are based on the high-level ab initio calculation. For comparison, the photodissociation process has been simulated as well with the fewest-switches surface hopping (FSSH) and the ab initio multiple spawning (AIMS) methods. Overall, the dynamical behavior predicted by the three methods is consistent. The N{sub 2}CO photodissociation at λ > 335 nm is an ultrafast process and the two C—N bonds are broken in a stepwise way, giving birth to CO and N{sub 2} as the final products in the ground state. Meanwhile, some noticeable differences were found in the QTMF, FSSH, and AIMS simulated time constants for fission of the C—N bonds, excited-state lifetime, and nonadiabatic transition ratios in different intersection regions. These have been discussed in detail. The present study provides a clear evidence that direct ab initio QTMF approach is one of the reliable tools for simulating nonadiabatic dynamics processes.

  7. SU-E-T-100: Designing a QA Tool for Enhance Dynamic Wedges Based On Dynalog Files

    SciTech Connect (OSTI)

    Yousuf, A; Hussain, A

    2014-06-01

    Purpose: A robust quality assurance (QA) program for computer controlled enhanced dynamic wedge (EDW) has been designed and tested. Calculations to perform such QA test is based upon the EDW dynamic log files generated during dose delivery. Methods: Varian record and verify system generates dynamic log (dynalog) files during dynamic dose delivery. The system generated dynalog files contain information such as date and time of treatment, energy, monitor units, wedge orientation, and type of treatment. It also contains the expected calculated segmented treatment tables (STT) and the actual delivered STT for the treatment delivery as a verification record. These files can be used to assess the integrity and precision of the treatment plan delivery. The plans were delivered with a 6 MV beam from a Varian linear accelerator. For available EDW angles (10°, 15°, 20°, 25°, 30°, 45°, and 60°) Varian STT values were used to manually calculate monitor units for each segment. It can also be used to calculate the EDW factors. Independent verification of fractional MUs per segment was performed against those generated from dynalog files. The EDW factors used to calculate MUs in TPS were dosimetrically verified in solid water phantom with semiflex chamber on central axis. Results: EDW factors were generated from the STT provided by Varian and verified against practical measurements. The measurements were in agreement of the order of 1 % to the calculated EDW data. Variation between the MUs per segment obtained from dynalog files and those manually calculated was found to be less than 2%. Conclusion: An efficient and easy tool to perform routine QA procedure of EDW is suggested. The method can be easily implemented in any institution without a need for expensive QA equipment. An error of the order of ≥2% can be easily detected.

  8. 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 Sant et de la Recherche Mdicale (INSERM) and INTS, France] [Institut National de la Sant et de la Recherche Mdicale (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.

  9. 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).

  10. Dynamics Modeling and Loads Analysis of an Offshore Floating Wind Turbine

    SciTech Connect (OSTI)

    Jonkman, J. M.

    2007-12-01

    This report describes the development, verification, and application of a comprehensive simulation tool for modeling coupled dynamic responses of offshore floating wind turbines.

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

    SciTech Connect (OSTI)

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

    2015-08-01

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

  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 moleculeswater retardationin 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. AIRMaster+ LogTool

    Broader source: Energy.gov [DOE]

    The AIRMaster+ LogTool is a companion tool to AIRMaster+ that helps industrial users determine the operating dynamics of a compressed system. Use the LogTool first to gather critical data in...

  15. Translational diffusion of water inside hydrophobic carbon micropores studied by neutron spectroscopy and molecular dynamics simulation

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

    Diallo, S. O.; Vlcek, L.; Mamontov, E.; Keum, J. K.; Chen, Jihua; Hayes, J. S.; Chialvo, A. A.

    2015-02-17

    When water molecules are confined to nanoscale spacings, such as in the nanometer-size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures (~150 K), leading to a metastable liquid state with remarkable physical properties. Here we have investigated the ambient pressure diffusive dynamics of water in microporous Kynol ACF-10 (average pore size ~11.6 Å, with primarily slit-like pores) from temperature T = 280 K in its stable liquid state down to T = 230 K into the metastable supercooled phase. The observed characteristic relaxation times and diffusion coefficients are found to be, respectively, higher and lower than those in bulk water, indicating a slowing down of the water mobility with decreasing temperature. The observed temperature-dependent average relaxation time (more » $${{\\tau}}$$) when compared to previous findings indicate that it is the width of the slit pores-not their curvature-that primarily affects the dynamics of water for pore sizes larger than 10 Å. The experimental observations are compared to complementary molecular dynamics simulations of a model system, in which we studied the diffusion of water within the 11.6 Å gap of two parallel graphene sheets. We find generally a reasonable agreement between the observed and calculated relaxation times at the low momentum transfer Q (Q ≤ 0.9 Å-1). At high Q, however, where localized dynamics becomes relevant, this ideal system does not satisfactorily reproduce the measurements. Consequently, the simulations are compared to the experiments at low Q, where the two can be best reconciled. The best agreement is obtained for the diffusion parameter D associated with the hydrogen-site when a representative stretched exponential function, rather than the standard bimodal exponential model, is used to parametrize the self-correlation function I (Q,t).« less

  16. 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.

  17. 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.

  18. Advanced time integration algorithms for dislocation dynamics simulations of work hardening

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

    Sills, Ryan B.; Aghaei, Amin; Cai, Wei

    2016-04-25

    Efficient time integration is a necessity for dislocation dynamics simulations of work hardening to achieve experimentally relevant strains. In this work, an efficient time integration scheme using a high order explicit method with time step subcycling and a newly-developed collision detection algorithm are evaluated. First, time integrator performance is examined for an annihilating Frank–Read source, showing the effects of dislocation line collision. The integrator with subcycling is found to significantly out-perform other integration schemes. The performance of the time integration and collision detection algorithms is then tested in a work hardening simulation. The new algorithms show a 100-fold speed-up relativemore » to traditional schemes. As a result, subcycling is shown to improve efficiency significantly while maintaining an accurate solution, and the new collision algorithm allows an arbitrarily large time step size without missing collisions.« less

  19. 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.

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

    SciTech Connect (OSTI)

    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.

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

    SciTech Connect (OSTI)

    Shimojo, Fuyuki; Hattori, Shinnosuke; Department of Physics, Kumamoto University, Kumamoto 860-8555 ; Kalia, Rajiv K.; Mou, Weiwei; Nakano, Aiichiro; Nomura, Ken-ichi; Rajak, Pankaj; Vashishta, Priya; Kunaseth, Manaschai; National Nanotechnology Center, Pathumthani 12120 ; Ohmura, Satoshi; Department of Physics, Kumamoto University, Kumamoto 860-8555; Department of Physics, Kyoto University, Kyoto 606-8502 ; Shimamura, Kohei; Department of Physics, Kumamoto University, Kumamoto 860-8555; Department of Applied Quantum Physics and Nuclear Engineering, Kyushu University, Fukuoka 819-0395

    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

  2. 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.

  3. 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.

  4. Use of Aria to simulate laser weld pool dynamics for neutron generator production.

    SciTech Connect (OSTI)

    Noble, David R.; Notz, Patrick K.; Martinez, Mario J.; Kraynik, Andrew Michael

    2007-09-01

    This report documents the results for the FY07 ASC Integrated Codes Level 2 Milestone number 2354. The description for this milestone is, 'Demonstrate level set free surface tracking capabilities in ARIA to simulate the dynamics of the formation and time evolution of a weld pool in laser welding applications for neutron generator production'. The specialized boundary conditions and material properties for the laser welding application were implemented and verified by comparison with existing, two-dimensional applications. Analyses of stationary spot welds and traveling line welds were performed and the accuracy of the three-dimensional (3D) level set algorithm is assessed by comparison with 3D moving mesh calculations.

  5. Integrated Simulation Development and Decision Support Tool-Set for Utility Market and Distributed Solar Power Generation Electricore, Inc.

    SciTech Connect (OSTI)

    Daye, Tony

    2013-09-30

    This project will enable utilities to develop long-term strategic plans that integrate high levels of renewable energy generation, and to better plan power system operations under high renewable penetration. The program developed forecast data streams for decision support and effective integration of centralized and distributed solar power generation in utility operations. This toolset focused on real time simulation of distributed power generation within utility grids with the emphasis on potential applications in day ahead (market) and real time (reliability) utility operations. The project team developed and demonstrated methodologies for quantifying the impact of distributed solar generation on core utility operations, identified protocols for internal data communication requirements, and worked with utility personnel to adapt the new distributed generation (DG) forecasts seamlessly within existing Load and Generation procedures through a sophisticated DMS. This project supported the objectives of the SunShot Initiative and SUNRISE by enabling core utility operations to enhance their simulation capability to analyze and prepare for the impacts of high penetrations of solar on the power grid. The impact of high penetration solar PV on utility operations is not only limited to control centers, but across many core operations. Benefits of an enhanced DMS using state-of-the-art solar forecast data were demonstrated within this project and have had an immediate direct operational cost savings for Energy Marketing for Day Ahead generation commitments, Real Time Operations, Load Forecasting (at an aggregate system level for Day Ahead), Demand Response, Long term Planning (asset management), Distribution Operations, and core ancillary services as required for balancing and reliability. This provided power system operators with the necessary tools and processes to operate the grid in a reliable manner under high renewable penetration.

  6. 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.

  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. 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

  9. 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}

  10. 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.