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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Endpoint-based parallel data processing with non-blocking collective instructions in a parallel active messaging interface of a parallel computer

Methods, apparatuses, and computer program products for endpoint-based parallel data processing with non-blocking collective instructions in a parallel active messaging interface (`PAMI`) of a parallel computer are provided. Embodiments include establishing by a parallel application a data communications geometry, the geometry specifying a set of endpoints that are used in collective operations of the PAMI, including associating with the geometry a list of collective algorithms valid for use with the endpoints of the geometry. Embodiments also include registering in each endpoint in the geometry a dispatch callback function for a collective operation and executing without blocking, through a single one of the endpoints in the geometry, an instruction for the collective operation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Highly interactive, steered scientific workflows on HPC systems: optimizing design solutions

Scientific workflows are becoming increasingly important in high performance computing (HPC) settings, as the feasibility and appeal of many simultaneous heterogeneous tasks increases with increasing hardware capabilities. Currently no HPC-based workflow platform supports a dynamically adaptable workflow with interactive steering and analysis at run-time. Furthermore, for most workflow programs, compute resources are fixed for a given instance, resulting in a possible waste of expensive allocation resources when tasks are spawned and killed. Here we describe the design and testing of a run-time-interactive, adaptable, steered workflow tool capable of executing thousands of parallel tasks without an MPI programming model, using a database management system to facilitate task management through multiple live connections. We find that on the Oak Ridge Leadership Computing Facility pre-exascale Summit supercomputer it is possible to launch and interactively steer workflows with thousands of simultaneous tasks with negligible latency. For the case of particle simulation and analysis tasks that run for minutes to hours, this paradigm offers the prospect of a robust and efficient means to perform simulation-space exploration with on-the-fly analysis and adaptation.

Ossyra, John R↗
DOE OSTI2017

A Comparison of Select USDOE and USEPA Risk and Dose Assessment Tools Utilized at Two FUSRAP Projects - 17388

The US Army Corps of Engineers (USACE) utilizes several computer programs and models to conduct risk and dose assessments at Formerly Utilized Sites Remedial Action Program (FUSRAP) projects. In the past, the USACE has primarily relied on the US Department of Energy (USDOE)'s Argonne National Lab (ANL) RESidual Radioactivity (RESRAD) computer code for performing dose and risk assessments involving radiological contamination in onsite soils and the US Environmental Protection Agency (USEPA) Preliminary Remediation Goal (PRG) and Dose Compliance Calculator (DCC) for radiological contamination in ground water. Recent USEPA guidance requires use of USEPA calculators for all media at National Priority List sites, which includes some FUSRAP sites. The USACE recently utilized both RESRAD and the USEPA PRG and DCC calculators in assessments at two FUSRAP projects for all media in order to evaluate differences in the models and determine adjustments to potentially resolve differences. The two projects involve soil and groundwater assessments and address typical FUSRAP contaminants such as uranium, radium, thorium and their progeny. This paper discusses differences between the models, lessons learned, and methods used to address stakeholder and other concerns regarding these assessments. The paper's discussions are useful for anyone performing risk or dose assessments for radiological contamination and especially those using RESRAD and the PRG and DCC calculators. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Paperless Work Package Application

Paperless Work Package (PWP) System is a computer program process that takes information from Asset Suite, provides a platform for other electronic inputs, Processes the inputs into an electronic package that can be downloaded onto an electronic work tablet or laptop computer, provides a platform for electronic inputs into the work tablet, and then transposes those inputs back into Asset Suite and to permanent SRS records. The PWP System will basically eliminate paper requirements from the maintenance work control system. The program electronically relays the instructions given by the planner to work on a piece of equipment which is currently relayed via a printed work package. The program does not control/approve what is done. The planner will continue to plan the work package, the package will continue to be routed, approved, and scheduled. The supervisor reviews and approves the work to be performed and assigns work to individuals or to a work group. (The supervisor conducts pre job briefings with the workers involved in the job) The Operations Manager (Work Controlling Entity) approves the work package electronically for the work that will be done in his facility prior to work starting. The PWP System will provide the package in an electronic form. All the reviews, approvals, and safety measures taken by people outside the electronic package does not change from the paper driven work packages.

Kilgore, Jr., William R.↗
DOE OSTI2019

Method and system for semantic metadata compression in a two-tier storage system using copy-on-write

Example embodiments of the present invention relate to a method, a system, and a computer program product for managing metadata. The method includes determining a common characteristic of metadata entries for a plurality of files in a directory of a file system and computing a representative metadata entry for the plurality of metadata entries according to the common characteristic of the metadata entries. The plurality of metadata entries in the file system then may be represented according to the computed representative metadata entry.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

On-the fly scheduling of execution of dynamic hardware behaviors

Methods for dynamically executing computer code across multiple disparate processing unit architectures are disclosed. During execution of a first portion of computer code on a first processing unit, it is determined that a first dynamic hardware behavior of a plurality of dynamic hardware behaviors will occur at a subsequent point in time, based on a second dynamic hardware behavior that is occurring. The methods include determining to execute code corresponding to the first dynamic hardware behavior on a second processing unit, rather than the first processing unit, and scheduling computer program code corresponding to the first dynamic hardware behavior to execute on the second processing unit rather than the first processing unit. Upon completion of execution of the computer code corresponding to the first dynamic hardware behavior, a remaining portion of the computer code is scheduled to execute on the first processing unit.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Atomic Gaussian type orbitals and their Fourier transforms via the Rayleigh expansion

Gaussian type orbitals (GTOs), which are one of the types of exponential type orbitals (ETOs), are used usually as basis functions in the multi-center atomic and molecular integrals to better understand physical and chemical properties of matter. In the Fourier transform method (FTM), basis functions have not simplicity to make mathematical operations, but their Fourier transforms are easier to use. In this work, with the help of FTM, Rayleigh expansion and some properties of unnormalized GTOs, we present new mathematical results for the Fourier transform of GTOs in terms of Laguerre polynomials, hypergeometric and Whittaker functions. Physical and analytical properties of GTOs are discussed and some numerical results have been given in a table. Finally, we compare our mathematical results with the other known literature results by using a computer program and details of evaluation are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A Comparison of GoldSim, RESRAD-Onsite, and NORMALYSA Modeling Tools at Radioactive Waste Sites - 19480

Radioactive waste disposal and associated decision making is a challenging problem around the world. A strong performance assessment model plays a crucial role in making good management and remediation decisions and in optimizing the performance of a site. The International Atomic Energy Agency (IAEA) MODARIA II Working Group 1 (WG1) is comparing the performance of various modeling platforms used at Naturally Occurring Radioactive Material (NORM) and legacy waste sites to support risk-informed decision making. Neptune and Company, Inc. (Neptune) has developed probabilistic performance assessment models using the GoldSim system modeling software at a variety of radioactive waste sites. This paper presents a comparison between GoldSim and two other tools used to evaluate radiation exposure and their associated risks: the NORM And Legacy Site Assessment (NORMALYSA) tool used to assess risk at the Zapadnoe mill tailings site, and the residual radioactivity (RESRAD-Onsite) computer program used to calculate Authorized Limits at the Los Alamos National Laboratory (LANL). The International Atomic Energy Agency (IAEA) supported development of NORMALYSA based off of Ecolego 6.0, in which the user connects several universal modules, representing various environmental transport and exposure pathways, and enters in site-specific data. Further work with NORMALYSA has continued under the MODARIA II WG 1. A radionuclide transport and dose calculation model of the Zapadnoe uranium mill tailings site at the Pridneprovsky Chemical Plant in the Ukraine has been configured by MODARIA II WG1 to test the capabilities of NORMALYSA. Under this test case, contaminant transport and effective dose calculations were performed for two exposure scenarios. The onsite worker is exposed via external ground irradiation and radon and radioactive dust inhalation. The offsite resident defines a residence established 300 years after institutional control has ended, 800 meters downstream from the site with exposure pathways including: ingestion of garden vegetables irrigated by contaminated ground water, ingestion of fish from the Konoplyanka River and agricultural activities in the contaminated garden. GoldSim modeling software is a dynamic probabilistic modeling platform that evaluates uncertainty in a robust and transparent manner. Although GoldSim provides contaminant and radionuclide transport modules to facilitate integrated modeling of radionuclide migration in the environment, these features are not embedded in an existing modeling framework, except as created by the user. Neptune developed a GoldSim model for the two exposure scenarios of the Zapadnoe test case. Neptune's Generic PA Model was used as a starting point for the Zapadnoe site. Input parameters for the GoldSim model include site-specific parameters from the MODARIA Working Group as well as parameters from the Generic PA Model and other PA models created by Neptune. For the other comparison, Version 7.0 of RESRAD-Onsite, developed by Argonne National Laboratory for the U.S. Department of Energy (DOE), was used to calculate Authorized Limits for LANL. Authorized Limits are concentrations of radionuclides in soil that support the evaluation process to clear land for release under different uses. The RESRAD-Onsite computer code was used to calculate Authorized Limits because this program was specifically designed to derive radionuclide soil guidelines corresponding to a specific dose criterion. The scope of the RESRAD dose or risk evaluation is constrained to the transport and exposure pathways that have been included in the computer code. To assist in illustrating the capability of GoldSim modeling software, a GoldSim model was created to replicate the calculation of LANL's Authorized Limits for soil. The main exposure pathways in this model are inhalation of dust and gas, plant ingestion, soil ingestion, and external ground irradiation. All of the processes and outputs of RESRAD-Onsite and NORMALYSA can be created in a GoldSim model, but the value of GoldSim lies in its flexibility for application to any of a wide variety of environmental modeling problems. GoldSim allows development of site-specific inventory, transport mechanisms and risk assessment scenarios. If all potentially complete release, transport, and exposure pathways are addressed in an existing dose and risk assessment computer code, and if the code's capabilities fulfill the project modeling objectives, then expending resources to create a GoldSim model may not be necessary. Site optimization and good decision making about site management are often best when supported with the flexibility of GoldSim as a modeling tool. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

The case for free and open source software in research and scholarship

Free and open source software (FOSS) is any computer program released under a licence that grants users rights to run the program for any purpose, to study it, to modify it, and to redistribute it in original or modified form. Here, our aim is to explore the intersection between FOSS and computational reproducibility. We begin by situating FOSS in relation to other ‘open’ initiatives, and specifically open science, open research, and open scholarship. In this context, we argue that anyone who actively contributes to the research process today is a computational researcher, in that they use computers to manage and store information. We then provide a primer to FOSS suitable for anyone concerned with research quality and sustainability—including researchers in any field, as well as support staff, administrators, publishers, funders, and so on. Next, we illustrate how the notions introduced in the primer apply to resources for scientific computing, with reference to the GNU Scientific Library as a case study. We conclude by discussing why the common interpretation of ‘open source’ as ‘open code’ is misplaced, and we use this example to articulate the role of FOSS in research and scholarship today.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Overview of the Tusas Code for Simulation of Dendritic Solidification

The aim of this project is to conduct a parametric investigation into the modeling of two dimensional dendrite solidification, using the phase field model. Specifically, we use the Tusas code, which is for coupled heat and phase-field simulation of dendritic solidification. Dendritic solidification, which may occur in the presence of an unstable solidification interface, results in treelike microstructures that often grow perpendicular to the rest of the growth front. The interface may become unstable if the enthalpy of the solid material is less than that of the liquid material, or if the solute is less soluble in solid than it is in liquid, potentially causing a partition [1]. A key motivation behind this research is that a broadened understanding of phase-field formulation and microstructural developments can be utilized for macroscopic simulations of phase change. This may be directly implemented as a part of the Telluride project at Los Alamos National Laboratory (LANL), through which a computational additive manufacturing simulation tool is being developed, ultimately to become part of the Advanced Simulation and Computing Program within the U.S. Department of Energy [2].

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

Uncertainty Quantification Techniques of SCALE/TSUNAMI

The Standardized Computer Analysis for Licensing Evaluation (SCALE) code system developed at Oak Ridge National Laboratory (ORNL) includes Tools for Sensitivity and Uncertainty Analysis Methodology Implementation (TSUNAMI). The TSUNAMI code suite can quantify the predicted change in system responses, such as k eff , reactivity differences, or ratios of fluxes or reaction rates, due to changes in the energy-dependent, nuclide-reaction-specific cross-section data. Where uncertainties in the neutron cross-section data are available, the sensitivity of the system to the cross-section data can be applied to propagate the uncertainties in the cross-section data to an uncertainty in the system response. Uncertainty quantification is useful for identifying potential sources of computational biases and highlighting parameters important to code validation. Traditional validation techniques often examine one or more average physical parameters to characterize a system and identify applicable benchmark experiments. However, with TSUNAMI correlation coefficients are developed by propagating the uncertainties in neutron cross-section data to uncertainties in the computed responses for experiments and safety applications through sensitivity coefficients. The bias in the experiments, as a function of their correlation coefficient with the intended application, is extrapolated to predict the bias and bias uncertainty in the application through trending analysis or generalized linear least squares techniques, often referred to as 'data adjustment.' Even with advanced tools to identify benchmark experiments, analysts occasionally find that the application models include some feature or material for which adequately similar benchmark experiments do not exist to support validation. For example, a criticality safety analyst may want to take credit for the presence of fission products in spent nuclear fuel. In such cases, analysts sometimes rely on 'expert judgment' to select an additional administrative margin to account for gap in the validation data or to conclude that the impact on the calculated bias and bias uncertainty is negligible. As a result of advances in computer programs and the evolution of cross-section covariance data, analysts can use the sensitivity and uncertainty analysis tools in the TSUNAMI codes to estimate the potential impact on the application-specific bias and bias uncertainty resulting from nuclides not represented in available benchmark experiments. This paper presents the application of methods described in a companion paper.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

The role of broken symmetry in solvation of a spherical cavity in classical and quantum water models

Insertion of a hard sphere cavity in liquid water breaks translational symmetry and generates an electrostatic potential difference between the region near the cavity and the bulk. Here, we clarify the physical interpretation of this potential and its calculation. We also show that the electrostatic potential in the center of small, medium, and large cavities depends very sensitively on the form of the assumed molecular interactions for dfferent classical simple point-charge models and quantum mechanical DFT-based interaction potentials, as reected in their description of donor and acceptor hydrogen bonds near the cavity. These dfferences can signifcantly affect the magnitude of the scalar electrostatic potential. We argue that the result of these studies will have direct consequences toward our understanding of the thermodynamics of ion solvation through the cavity charging process. JDW and RCR are supported by the National Science Foundation (Grants CHE0848574 and CHE1300993). CJM and GKS are supported by the U.S. Department of Energy`s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated for the Department of Energy by Battelle. MDB is grateful for the support of the Linus Pauling Distinguished Postdoctoral Fellowship Program at PNNL. We acknowledge illuminating discussions and sharing of ideas and preprints with Dr. Shawn M. Kathmann and Prof. Tom Beck. The DFT simulations used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Additional computing resources were generously allocated by PNNL's Institutional Computing program.

Remsing, Richard C.↗
DOE OSTI2018

Fundamental Optical Functions and Fine-Structure Parameters of Strontium–Selenide Crystal Transition Bands in the 0–40 eV Range

The spectral complex of fundamental optical functions of strontium-selenide (SrSe) crystal in the range 0–40 eV was determined. Spectra of the imaginary parts of three functions [transverse dielectric permittivity ε{sub 2}(E) and longitudinal volume –Im ε{sup –1} and surface –Im (1 + ε){sup –1} characteristic electron energy losses] of SrSe crystal were deconvoluted into 36 elementary bands. Energies of maxima E{sub i}, half-widths H{sub i}, amplitudes I{sub i}, areas S{sub i}, and oscillator strengths f{sub i} were determined for every band of the three spectra. The main spectral features of the optical functions and 36 elementary bands of SrSe in the range 3–35 eV due to excitons and transverse and longitudinal interband transitions were established. The calculations were based on experimental reflectance spectra and used the Kramers–Kronig integral relations, a modified combined Argand diagram method, and a number of computer programs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Benchmark problems in aerosol evolution: Comparison of some exact and DSMC results

Aerosols are generated in many normal or accident situations associated with the nuclear enterprise. For a good understanding and modeling of the nuclear source term, for example, good experimental data and computational programs relating to aerosol evolution are needed. In the past several years there has been an effort to explore use of the Direct Simulation Monte Carlo (DSMC) approach for such estimations to improve fidelity of computations to the actual physics and chemistry of the accidents. An integral part of these efforts has been verification and validation of the DSMC technique against other available results wherever possible. Herein this paper explores verification of DSMC against one existing and two new benchmark problems covering condensation, coagulation, deposition and two-component aerosols. The simulations compare well with the exact results, providing further confidence in the use of DSMC.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Approximate error conjugation gradient minimization methods

In one embodiment, a method includes selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, calculating an approximate error using the subset of rays, and calculating a minimum in a conjugate gradient direction based on the approximate error. In another embodiment, a system includes a processor for executing logic, logic for selecting a subset of rays from a set of all rays to use in an error calculation for a constrained conjugate gradient minimization problem, logic for calculating an approximate error using the subset of rays, and logic for calculating a minimum in a conjugate gradient direction based on the approximate error. In other embodiments, computer program products, methods, and systems are described capable of using approximate error in constrained conjugate gradient minimization problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Mechanical Analysis of W78/88-1 Life Extension Program Warhead Design Options

Life Extension Program (LEP) is a program to repair/replace components of nuclear weapons to ensure the ability to meet military requirements. The W78/88-1 LEP encompasses the modernization of two major nuclear weapon reentry systems into an interoperable warhead. Several design concepts exist to provide different options for robust safety and security themes, maximum non-nuclear commonality, and cost. Simulation is one capability used to evaluate the mechanical performance of the designs in various operational environments, plan for system and component qualification efforts, and provide insight into the survivability of the warhead in environments that are not currently testable. The simulation efforts use several Sandia-developed tools through the Advanced Simulation and Computing program, including Cubit for mesh generation, the DART Model Manager, SIERRA codes running on the HPC TLCC2 platforms, DAKOTA, and ParaView. Several programmatic objectives were met using the simulation capability including: (1) providing early environmental specification estimates that may be used by component designers to understand the severity of the loads their components will need to survive, (2) providing guidance for load levels and configurations for subassembly tests intended to represent operational environments, and (3) recommending design options including modified geometry and material properties. These objectives were accomplished through regular interactions with component, system, and test engineers while using the laboratory's computational infrastructure to effectively perform ensembles of simulations. Because NNSA has decided to defer the LEP program, simulation results are being documented and models are being archived for future reference. However, some advanced and exploratory efforts will continue to mature key technologies, using the results from these and ongoing simulations for design insights, test planning, and model validation.

42 ENGINEERING↗
DOE OSTI2014

The VENUS/NWChem Software Package. Tight Coupling Between Chemical Dynamics Simulations and Electronic Structure Theory

The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling. The two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface which accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.

chemical dynamics simulation↗