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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Benchmarking and Performance of the NASA Multiscale Analysis Tool

The NASA Multiscale Analysis Tool (NASMAT) is as a “plug and play,” software package which utilizes multiscale recursive micromechanics as a platform for massively multiscale modeling of hierarchical materials and structures subjected to thermomechanical. This paper is intended to give an overview of the design of NASMAT and how the design supports modularity, upgradability and maintainability, interoperability, and utility. First, the software architecture and hierarchy will be explored. Details on each of the 11 NASMAT procedures and the arrangement of NASMAT data will be presented. Application program interfaces (APIs) that were developed to facilitate the communication of NASMAT with other programs will be described. The intended application for NASMAT is massively multiscale modeling on high performance computing systems. As such, results benchmarking the performance of the integration of NASMAT with the Abaqus commercial finite element method software are also presented.

Multiscale Modeling↗
DOE OSTI2025

A code-to-code benchmark for magneto-convection in a horizontal duct

Liquid metals and magnetic fields are used in many technical applications such as metallurgy, crystal growth and nuclear fusion reactors. When an electrically conducting fluid moves in a magnetic environment, electric currents and electromagnetic forces are generated that affect velocity and pressure losses in the flow. These magnetohydrodynamic (MHD) interactions have to be investigated to optimize the engineering processes. The characteristics of MHD flows depend on the geometrical configuration, the strength of the applied magnetic field, the electrical properties of fluid and structural materials and the thermal conditions. In the so-called blankets for fusion reactors, where liquid metals are used to breed the plasma fuel component tritium and to extract the generated heat, magneto-convective flows play a crucial role in determining heat and mass transfer. Therefore, the availability of numerical codes to simulate this type of flow is mandatory and their validation is a necessary step to guarantee the reliability of the results. For that reason, a benchmark problem has been defined to simulate liquid metal flows in a horizontal rectangular duct heated from below and exposed to a non-uniform magnetic field. Results obtained by five research groups using different codes are compared.

benchmark↗
NASA NTRS2013

Regional Climate and Variability of the Summertime Continental United States in Reanalyses

Understanding climate variability at regional scales is an important for research and societal needs. Atmospheric retrospective-analyses (or reanalyses) integrate multitudes of observing systems with numerical models to produce continuous data that include variables not easily observed, if at all. The breadth of variables as well as observational influence included in reanalyses make them ideal for investigating climate variability. In this paper, we assess NASA s Modern Era Retrospective-analysis for Research and Application (MERRA) regional variability in North America, specifically the United States, in conjunction with current satellite data reanalyses. Emphasis is placed on summertime precipitation because 1) it is a difficult parameter to capture in the most difficult season, 2) significant observational resources exist to benchmark comparisons, and 3) accurate assessment of precipitation variability is crucial to a multitude of sectors and applications. Likewise, we have also begun to evaluate surface air temperature. While precipitation biases are identified, year to year variability of the precipitation variations, in many cases, are quite reasonable. However, some spurious long term trends and sudden shifts in the time series are also identified. In surface air temperature, analysis of station observations provides ERA Interim a clear overall advantage. However, in a number of regions, all the reanalyses are quite comparable in variability and trend. In other regions, significant precipitation biases may occur, which has implications for the ancillary process data in a reanalysis, such as surface fluxes. We also characterize the reanalyses ability to capture variability related to ENSO. In general, the summertime variations of precipitation in the reanalyses are more highly correlated (positively) to ENSO (using ENSO34) than are the observations. The Northwestern US shows the largest positive correlations to ENSO34, and reanalyses agree with that, and correlate highly with the gauge observations there. Additional evaluation of the data assimilation using the MERRA Gridded Innovations and Observations (GIO) data, which consists of the assimilated observations as well as forecast an analysis error fields. This work represents an initial evaluation of using the MERRA reanalysis to study regional climate variations of the United States, and identifying its applied limitations

Bosilovich, M G.↗
DOE OSTI2014

Methodological Aspects of Shielding and Activation Analyses for ITER Diagnostics Systems - Paper 125

It is expected that the diagnostics systems of the ITER tokamak will provide valuable measurement data about the first in its kind D-T fusion plasma with emission of 14 MeV neutrons. These systems must withstand the neutron and secondary photon radiation along the ITER operation. Under the neutron irradiation the ITER materials are getting radioactive and therefore an adequate shielding must be provided along all the time of ITER operation and shut-down for the reliable machine operation and for the safe personnel access to its components, such as the diagnostics ports. These are the prerequisites for the shielding and activation analysis of the ITER diagnostics systems discussed in this paper. This paper provides insight into the current tasks of neutronics support for the development of ITER diagnostics systems. The tasks themselves range from relatively straightforward ones such as Monte Carlo radiation transport calculations for shielding analyses of the diagnostics systems, to more advanced tasks of Shut-Down Dose Rate (SDDR) analyses for which the dedicated Rigorous 2-Step mesh-based (R2Smesh) and Direct 1-Step (D1S) methodologies were applied. The accuracy and precision of the ITER neutronics analysis is dependent on the methodological approaches and the implying modeling assumptions. In addition to the SDDR challenges, another distinguishing feature of fusion neutronics is a wide use of CAD-based neutronics modeling to design components of fusion devices such as ITER and DEMO. Basically, there are two possibilities of CAD geometry settings in Monte Carlo (MC) radiation transport models, either by the geometry format conversion of CAD models into the format of MC models by means of the interface programs such as McCad and MCAM or by the direct use of CAD geometry engine in MC calculations such as it was realized in the DAGMC code approach. Several conversion interfaces and the DAGMC software library have been tested on the 3D ITER model developed for the CAD-MCNP benchmark. It was concluded that the considered approaches have reached the maturity level to allow their application to real ITER design analyses.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2025

Polaron Delocalization and Transport in Doped Graphene Nanoribbon Thin Films

Graphene nanoribbons (GNRs) are quantum-confined π-conjugated monolayer semiconductors with attractive properties for optoelectronic applications. However, the ground- and excited-state properties of charge carriers in GNRs are still poorly understood, particularly with regards to the coupling between charges and the GNR lattice and the degree to which this coupling impacts local and macroscopic charge transport. To address this issue, we systematically correlate carrier density-dependent charge transport with spectroscopic modulations in chemically doped thin films of armchair graphene nanoribbons (9-aGNRs). This study combines Fourier transform infrared (FTIR) and ultraviolet−visible−near-infrared (UV−vis−NIR) spectroscopy with both local and macroscopic conductivity measurements to arrive at a full and self-consistent picture of transport in doped GNR thin films. Using three different molecular p-type dopants (i.e., oxidants), we demonstrate that hole polarons are the dominant quasi-particle determining charge transport in GNRs and that the degree of polaron delocalization depends sensitively on the dopant and the hole density. For all three dopants, the local conductivity probed by microwave spectroscopy substantially exceeds the long-range conductivity obtained by four-point probe measurements. Interestingly, the dopant size substantially influences charge transport at high hole densities. We ascribe this effect to different propensities for forming bipolarons with lower mobilities than polarons. Comparison of GNR transport and spectral properties to other prototypical π-conjugated semiconductors (e.g., semiconducting polymers or carbon nanotubes) benchmark the charge transport properties of GNR thin films for optoelectronic devices and applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations

We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high-pressure calibration based on the equation of state of cubic boron nitride. We compute the static contribution to the free energy with the QMC method and obtain the phonon contribution from density functional theory, yielding a high-accuracy calibration up to 900 GPa usable directly in experiment. We compute the anharmonic Raman frequency shift with QMC simulations as a function of pressure and temperature, allowing optical pressure calibration. In contrast to present experimental approaches, small systematic errors in the theoretical EOS do not increase with pressure, and no extrapolation is needed. This all-electron method is applicable to first-row solids, providing a new reference for ab initio calculations of solids and benchmarks for pseudopotential accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Second order multidimensional sign-preserving remapping for ALE methods

A second-order conservative sign-preserving remapping scheme for Arbitrary Lagrangian-Eulerian (ALE) methods is developed utilising concepts of the Multidimensional Positive Definite Advection Transport Algorithm (MPDATA). The algorithm is inherently multidimensional, and so does not introduce splitting errors. The remapping is implemented in a two-dimensional, finite element ALE solver employing staggered quadrilateral meshes. The MPDATA remapping uses a finite volume discretization developed for volume coordinates. It is applied for the remapping of density and internal energy arranged as cell centered, and velocity as nodal, dependent variables. In the paper, the advection of scalar fields is examined first for test cases with prescribed mesh movement. A direct comparison of MPDATA with the performance of the van Leer MUSCL scheme indicates advantages of a multidimensional approach. Furthermore, distinctly different performance between basic MPDATA and the infinite gauge option is illustrated using benchmarks involving transport of a sign changing velocity field. Further development extends the application of MPDATA remapping to the full ALE solver with a staggered mesh arrangement for density, internal energy and momentum using volume coordinates. At present, two options of the algorithm - basic and infinite gauge - are implemented. To ensure a meaningful assessment, an identical Lagrangian solver and computational mesh update routines are used with either MPDATA or van Leer MUSCL remapping. The evaluation places particular focus on the abilities of both schemes to accurately model multidimensional problems. Theoretical considerations are supported with numerical examples. In addition to the prescribed mesh movement cases for advection of scalars, the demonstrations include two-dimensional Eulerian and ALE flow simulations on quadrilateral meshes with both fixed and variable timestep control. The key comparisons include the standard test cases of Sod and Noh for single material problems. The results demonstrate that the MPDATA gauge option is suitable for providing accurate ALE remapping and preserves the multidimensionality and sign of both scalar and vector fields.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Democratizing uncertainty quantification

Uncertainty Quantification (UQ) is vital to safety-critical model-based analyses, but the widespread adoption of sophisticated UQ methods is limited by technical complexity. In this paper, we introduce UM-Bridge (the UQ and Modeling Bridge), a high-level abstraction and software protocol that facilitates universal interoperability of UQ software with simulation codes. It breaks down the technical complexity of advanced UQ applications and enables separation of concerns between experts. UM-Bridge democratizes UQ by allowing effective interdisciplinary collaboration, accelerating the development of advanced UQ methods, and making it easy to perform UQ analyses from prototype to High Performance Computing (HPC) scale. In addition, we present a library of ready-to-run UQ benchmark problems, all easily accessible through UM-Bridge. These benchmarks support UQ methodology research, enabling reproducible performance comparisons. We demonstrate UM-Bridge with several scientific applications, harnessing HPC resources even using UQ codes not designed with HPC support.

Benchmarks↗
DOE OSTI2010

Benchmark Evaluation of Uranium Metal Annuli and Cylinders with Beryllium Reflectors

An extensive series of delayed critical experiments were performed at the Oak Ridge Critical Experiments Facility using enriched uranium metal during the 1960s and 1970s in support of criticality safety operations at the Y-12 Plant. These experiments were designed to evaluate the storage, casting, and handling limits of the Y-12 Plant and to provide data for the verification of cross sections and calculation methods utilized in nuclear criticality safety applications. Many of these experiments have already been evaluated and included in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook: unreflected (HEU-MET-FAST-051), graphite-reflected (HEU-MET-FAST-071), and polyethylene-reflected (HEU-MET-FAST-076). Three of the experiments consisted of highly-enriched uranium (HEU, ~93.2% 235U) metal parts reflected by beryllium metal discs. The first evaluated experiment was constructed from a stack of 7-in.-diameter, 4-1/8-in.-high stack of HEU discs top-reflected by a 7-in.-diameter, 5-9/16-in.-high stack of beryllium discs. The other two experiments were formed from stacks of concentric HEU metal annular rings surrounding a 7-in. diameter beryllium core. The nominal outer diameters were 13 and 15 in. with a nominal stack height of 5 and 4 in., respectively. These experiments have been evaluated for inclusion in the ICSBEP Handbook.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Benchmarking graph neural networks for materials chemistry

Graph neural networks (GNNs) have received intense interest as a rapidly expanding class of machine learning models remarkably well-suited for materials applications. To date, a number of successful GNNs have been proposed and demonstrated for systems ranging from crystal stability to electronic property prediction and to surface chemistry and heterogeneous catalysis. However, a consistent benchmark of these models remains lacking, hindering the development and consistent evaluation of new models in the materials field. Here, we present a workflow and testing platform, MatDeepLearn, for quickly and reproducibly assessing and comparing GNNs and other machine learning models. We use this platform to optimize and evaluate a selection of top performing GNNs on several representative datasets in computational materials chemistry. From our investigations we note the importance of hyperparameter selection and find roughly similar performances for the top models once optimized. We identify several strengths in GNNs over conventional models in cases with compositionally diverse datasets and in its overall flexibility with respect to inputs, due to learned rather than defined representations. Meanwhile several weaknesses of GNNs are also observed including high data requirements, and suggestions for further improvement for applications in materials chemistry are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Verification of the MCU precision code and ROSFOND neutron data in application to the calculations of criticality of fast reactors with highly enriched uranium

Calculation of 335 critical assemblies (benchmark experiments) with the core of highly enriched uranium and reflectors of various materials is performed. The statistical analysis of the results shows that, for all 16 materials studied, the absolute value of the most probable deviation of the calculated value of K{sub eff} from the experimental one does not exceed 0.005.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

The CWS Experiments – An Experimental Study of the Effects of Chlorine on Thermal Neutron Absorption

The Chlorine Worth Study (CWS) experiments consist of layers of Zero Power Physics Reactor plates moderated by high density polyethylene, polyvinyl chloride, and chlorinated polyvinyl chloride with the goal to produce a thermal critical experiment. A thick high density polyethylene reflector surrounds the experiments. Aluminum fuel trays and frames were used to conduct the intrinsic heat generation of the plutonium plates away from the core and out to the top plate and the platen, both acting as heat sinks. The goal of the CWS experiments was to provide benchmark critical experiments that were sensitive to chlorine and matched the sensitivity of criticality safety applications for aqueous chloride operations at PF-4 at Los Alamos National Laboratory. The specific aqueous chloride PF-4 applications were solutions of 30 g/L plutonium, 300 g/L plutonium, and 600 g/L plutonium. The CWS experiments were designed using prototype methods developed by the ARCHIMEDES and EUCLID projects at Los Alamos National Laboratory. The CWS experiments were performed in December of 2021 at the National Criticality Experiments Research Center at the Nevada Nuclear Security Site on the Planet critical assembly. It is intended that the CWS experiments will be evaluated and submitted to the ICSBEP in the future as criticality safety benchmarks.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Rossi-alpha Analysis of CURIE Experiment

Critical assembly measurement and operations are crucial to the development of benchmark data to support research into criticality safety, radiation-detection development, and the overall application of nuclear technologies. Accurate nuclear data are needed for accurate predictive simulations, and validation using critical experiments is an important part of the nuclear data pipeline. The accuracy of nuclear data are improved using more robust and targeted measurements. In particular, the intermediate energy range of uranium is of great interest. LANL has successfully performed the Zeus series of experiments on the Comet assembly to investigate the intermediate energy range for HEU with various moderators. A successor to these experiments is the benchmark for the Critical Unresolved Region Integral Experiment (CURIE), designed to be sensitive to the unresolved resonance region (URR). This experiment is designed using polytetrafluoroethylene, more commonly known as Teflon, moderators. The CURIE experiment was successfully conducted at the National Criticality Experiments Research Center (NCERC). The Rossi-alpha method was used to evaluate the propensity of the CURIE configurations to sustain fission chains by estimating the prompt neutron decay constant α. This work evaluates the α at delayed critical using Rossi-alpha for different Teflon moderator thicknesses in the CURIE experiment. These results will help improve understanding of the CURIE benchmark experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2019

On the Convergence of Numerical Computations for Both Exact and Approximate Solutions for Electromagnetic Scattering by Nonspherical Dielectric Particles

We summarize the size parameter range of the applicability of four lightscattering computational methods for nonspheric dielectric particles. These methods include two exact methods - the extended boundary condition method (EBCM) and the invariant imbedding T-matrix method (II-TM) and two approximate approaches - the physical-geometric optics method (PGOM) and the improved geometric optics method (IGOM). For spheroids, the single-scattering properties computed by EBCM and II-TM agree for size parameters up to 150, and the comparison gives us confidence in using IITM as a benchmark for size parameters up to 150 for other geometries (e.g., hexagonal columns) because the applicability of II-TM with respect to particle shape is generic, as demonstrated in our previous studies involving a complex aggregate. This study demonstrates the convergence of the exact II-TM and approximate PGOM solutions for the complete set of single-scattering properties of a nonspherical shape other than spheroids and circular cylinders with particle sizes of ~48λ, specifically a hexagonal column with a size parameter of length as kL=300, where k=2π/λ and L is the column length. IGOM is also quite accurate except near the exact 180º backscattering direction. This study demonstrates that a synergetic combination of the numerically-exact II-TM and the approximate PGOM can seamlessly cover the entire size parameter range of practical interest. To demonstrate the applicability of the approach, we compute the optical properties of dust particles with a downstream application to the retrieval of dust aerosol optical thickness and effective particle size from polarimetric observations.

Ping Yang↗
DOE OSTI2016

Sodium Spray Fire Simulations using CONTAIN-LMR

License applications for sodium fast reactors will include sodium fire analysis and subsequent mitigation strategies. Sodium leaks or ruptures from piping and support systems can lead to significant fires due to the reactive nature of sodium with air and water. Understanding the behavior of sodium fires is crucial for modeling and predicting accidents in sodium fast reactors. This paper describes the initial results of a control volume code, CONTAIN-LMR (CLMR), modeling effort for a sodium spray fire experiment conducted at Sandia National Laboratories (SNL) in Albuquerque, New Mexico in 2010. Additional sodium spray and pool fire tests were conducted at SNL in 2009 and 2010 and will be compared to CLMR results in future papers. The purpose of this analysis was extract information from the evolution of the SNL tests to better understand how to use CLMR in future sodium fire analysis. Thus the following CLMR simulations were not completely the result of blind benchmarking study. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

ENDF/B-VIII.1

The ENDF/B-VIII.1 release is the newest evaluated nuclear data library produced, distributed, and recommended by CSEWG for use in nuclear science and technology applications. Among the many key advances, relative to the previous version ENDF/B-VIII.0, are: re-evaluation of 239Pu file by a joint international effort; updated 16,18O, 19F, 28-30Si, 50-54Cr, 55Mn, 54,56,57Fe, 63,65Cu, 139La, 233,235,238U, and 240,241Pu neutron nuclear data by the IAEA-coordinated INDEN collaboration; significant changes for 3He, 6Li, 9Be, 51V, 88Sr, 103Rh, 140,142Ce, Dy, 181Ta, Pt, 206-208Pb, and 234,236U neutron data; new nuclear data for the photo-nuclear, being 196 adopted from the IAEA2019 Photonuclear Data Library and one new file from JENDL-5; and new evaluations for the charged-particle and atomic sublibraries. Numerous thermal neutron scattering kernels were re-evaluated or provided for the very first time. Additionally, new covariance testing was implemented. ENDF/B-VIII.1 reduced bias in the simulations of many integral experiments with particular progress noted for fluorine, copper and stainless steel containing benchmarks. Data issues which had hindered the deployment of ENDF/B-VIII.0 for commercial nuclear power applications in high burn-up situations, were addressed. ENDF/B-VIII.1 data are distributed in both ENDF-6 and GNDS formats.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Simulation of biochemical reactions with time-dependent rates by the rejection-based algorithm

We address the problem of simulating biochemical reaction networks with time-dependent rates and propose a new algorithm based on our rejection-based stochastic simulation algorithm (RSSA) [Thanh et al., J. Chem. Phys. 141(13), 134116 (2014)]. The computation for selecting next reaction firings by our time-dependent RSSA (tRSSA) is computationally efficient. Furthermore, the generated trajectory is exact by exploiting the rejection-based mechanism. We benchmark tRSSA on different biological systems with varying forms of reaction rates to demonstrate its applicability and efficiency. We reveal that for nontrivial cases, the selection of reaction firings in existing algorithms introduces approximations because the integration of reaction rates is very computationally demanding and simplifying assumptions are introduced. The selection of the next reaction firing by our approach is easier while preserving the exactness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Preliminary analyses of WL experiment No. 701, space environment effects on operating fiber optic systems

A brief overview of the analyses performed to date on WL Experiment-701 is presented. Four active digital fiber optic links were directly exposed to the space environment for a period of 2114 days. The links were situated aboard the Long Duration Exposure Facility (LDEF) with the cabled, single fiber windings atop an experimental tray containing instrumentation for exercising the experiment in orbit. Despite the unplanned and prolonged exposure to trapped and galactic radiation, wide temperature extremes, atomic oxygen interactions, and micro-meteorite and debris impacts, in most instances the optical data links performed well within the experimental limits. Analysis of the recorded orbital data clearly indicates that fiber optic applications in space will meet with success. Ongoing tests and analysis of the experiment at the Phillips Laboratory's Optoelectronics Laboratory will expand this premise, and establish the first known and extensive database of active fiber optic link performance during prolonged space exposure. WL Exp-701 was designed as a feasibility demonstration for fiber optic technology in space applications, and to study the performance of operating fiber systems exposed to space environmental factors such as galactic radiation, and wide temperature cycling. WL Exp-701 is widely acknowledged as a benchmark accomplishment that clearly demonstrates, for the first time, that fiber optic technology can be successfully used in a variety of space applications.

E W Taylor↗