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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Verification of AZTRAN v1.2 code with a PWR-MOX benchmark problem

The AZTLAN platform project is an effort focused on developing a modeling Mexican platform to design and analyze nuclear reactors. It is a national initiative lead by the National Institute of Nuclear Research (ININ), in collaboration with the main Mexico's public universities: the National Polytechnic Institute (IPN), the National Autonomous University of Mexico (UNAM) and the Autonomous Metropolitan University (UAM). The AZTRAN code is a module of AZTLAN that solves the 3D neutron transport equation using the discrete ordinates (SN) method and the nodal scheme RTN-0 on steady state and Cartesian geometry. AZTRAN works with cross sections generated externally by other code. It provides a solution to the eigenvalue problem and determine the neutron distribution for a specific medium at desired conditions. On the other hand, it is important to mention that the Working Group 4 (users group) of AZTLAN platform is responsible of verify and validate the codes development, in order to give feedback to the group of developers: neutronics and thermal-hydraulics. In this work, the AZTRAN v1.2 performance was studied for a PWR-MOX lattice, using as example the Yamamoto's benchmark for LWR fuels, comparing AZTRAN v1.2 results again those obtained with the well-known neutronic code SERPENT-2 (v1.27), and some results from an article presented at PHYSOR-2002. Results from AZTRAN for a BWR fuel lattice is presented in a companion paper in this meeting.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Modeling the Transient Reactor Test Loop in TRACE for PWR Critical Heat Flux Benchmarking

Understanding transient critical heat flux (CHF) resulting from a Reactivity Insertion Accident (RIA) in nuclear systems is an extremely undeveloped field. Though many experiments have been done for CHF, remarkably few have been done for rods at PWR operating temperature and pressure (300 deg. C, 2200 psia) with a short time constant ramp in power. This leads to many concerns regarding understanding how RIA scenarios develop and evolve in commercial nuclear reactors. With a limited understanding of the phenomenology governing transient CHF, there is little hope in being able to accurately model these scenarios using today's thermal hydraulic codes. The Accident Tolerant Fuels (ATF) Program established by the Department of Energy (DOE) is seeking out new fuel and cladding systems that can be used to reduce the probability and consequences of severe accidents. To better understand this phenomenon, the DOE is restarting the Transient Reactor Test (TREAT) Facility at the Idaho National Laboratory (INL). TREAT will be able to provide representative neutronic boundary conditions for testing coupled thermal hydraulics on the Transient Water Environment Recirculating Loop (TWERL) to study transient CHF with the best representation possible. To support this task, Oregon State University (OSU) is designing and building a representative flow loop that will be able to mimic the conditions of TWERL (sans the neutronic boundary conditions) to create a benchmark study for existing lumped parameter thermal-hydraulic codes such as RELAP5 and TRACE. This flow loop, the Transient Reactor Test Facility (TRTL), will support the ATF program by providing much needed NQA-1 data for transient CHF at operating temperature and pressure.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Global variance reduction method applied to HBR-2 benchmark - 25144

It is a great challenge to obtain reliable results in reasonable time by the Monte Carlo (MC) method in solving deep-penetration shielding problems. Global variance reduction (GVR) method uses biased source and weight window to decrease MC calculation tally error for deep-penetration problems. However, excessive splitting of large weight particles out of the source region is time-consuming for problems with significant fluence rate variation. A new GVR method, which performs space and energy splitting/roulette based on the importance of the phase space, is proposed in this paper to avoid excessive splitting of large weight particles. The improved GVR method is applied to HBR-2 benchmark. Numerical results show that the new GVR method achieves good corresponding results to those of references. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Benchmarking of the MCNPX predictions of the neutron time-emission spectra at LANSCE - 25332

We currently operate Mark-III generation of the spallation neutron target-moderator-reflector-shield (TMRS) assembly at the Manuel Lujan Jr. Neutron Scattering Center of the Los Alamos Neutron Science Center (LANSCE). Mark-III is scheduled for replacement with the next-generation TMRS Mark-IV in 2020. Mark-IV enhances the neutronic performance in the eV-MeV energy range by increasing intensity and improving energy resolution. The increased eV-MeV neutron flux, together with the elevated gamma-ray background, has implications for the radiation shielding of the neutron flight paths and scientific instruments. To update the shielding design, we need to maintain a thoroughly benchmarked MCNPX model of the entire TMRS assembly. In this article we use our detailed MCNPX model of Mark-III to calculate the neutron time-emission spectra. With these spectra we generate the resolution function for SAMMY calculations of capture cross section in {sup 197}Au in the resonance region between 70 eV and 1 keV. We compare the calculated data with the experimental data measured with the DANCE instrument using the neutron time-of-flight technique. We show that our current model predicts measurements accurately and thus provides a solid base for developing the radiation shielding design of the new TMRS assembly. (authors)

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2018

A Monte Carlo importance-splitting analytic benchmark - 25539

This paper describes a procedure to create analytic benchmarks for Monte Carlo variance reduction techniques that can be used to predict and/or verify the technique's mean and variance. The process uses the solutions of the first and second history-score moment equations (HSMEs) to obtain the analytic solution for the Monte Carlo mean and variance. For this work, a simple demonstration of the procedure examines the behavior of uncollided particles subject to importance splitting. In addition, a forward approach is given for calculating the same parameters. Finally, the analytic solutions are compared to both Monte Carlo calculations that directly compute the mean and variance and deterministic calculations that solve the HSMEs. All analytic and numeric results agree within the associated Monte Carlo uncertainties. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

Development and benchmarking of transient nodal code SIMULATE5-K neutron kinetics solver

SIMULATE5-K is Studsvik's next generation best estimate transient code. The time dependent diffusion equation is solved with a nodal method consistent with that implemented in the licensed core design code SIMULATE5. Arbitrary number of neutron and delayed neutron precursor groups can be used. For the solution of the spatial problem, the coupling coefficients used to relate the node leakages are found by first converting the time dependent diffusion equation to a static diffusion equation with the use of flux and delayed neutron precursor dynamic frequencies. Once the static-like equations are obtained, the multi-group analytical nodal model is used to obtain the coupling coefficients, expressing the node leakage in terms of adjacent node average fluxes. The coupling coefficients are then inserted into the time dependent nodal balance equation. For the time integration, the time dependent neutron balance equation is solved with the frequency transformation method. The treatment of the temporal dependence yields a fixed source problem which can be solved utilizing the existing fixed-source methodology. The primary purpose of this paper is to describe the neutron kinetics methodology implemented in SIMULATE5-K. The accuracy of the method is demonstrated for a series of well-known, neutronic-only benchmark problems. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Current Status of Problem 2 in the HTGR T/H Benchmark

Problem 2 of the HTGR T/H Benchmark is for modeling the depressurized conduction cooldown (DCC) transient. This presentation shares the status of code-to-code and code-to-date comparisons (Exercises 1 and 2) of Problem 2 with results from several participants. A key factor in the discrepancy between results and data in Exercise 2 is the assumed power distribution that is used to model PG-29. This talk highlights both the similarities and differences in solutions and discusses areas where further investigation is merited.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Unraveling the Cooperative Activity of Hydrophilicity, Conductivity, and Interfacial Active Sites in Alginate‐CNT‐Cuo Self‐Standing Electrodes with Benchmark‐Close Activity for Alkaline Water Splitting

Designing electrocatalysts that excel in hydrogen and oxygen electrochemistry is crucial for sustainable hydrogen generation through electrochemical water splitting. This study presents a novel tricomponent catalyst composed of an alginate hydrogel (AL) infused with single-walled carbon nanotubes (CNTs) and copper oxide (CuO) nanoparticles. The catalyst exhibits benchmark-close bifunctional activity toward hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) under alkaline conditions. The aerophobic nature of the AL-gel facilitates superior bubble release from the electrode, while the inclusion of CNTs mitigates charge transfer resistance. Moreover, heterojunctions of CuO and CNTs create unique interfacial active sites, culminating in high electrocatalytic water-splitting activity. The structural rigidity of the composite permits its use as self-standing electrodes (SSE) without using substrates or binders, enabling a direct evaluation of its activity. The composite electrode demonstrates exceptional electrocatalytic HER activity in an alkaline solution, with onset potentials of 93 mV and moderate OER activity with an onset of 155 mV. Furthermore, a water electrolysis cell featuring the bifunctional SSE exhibits an open circuit voltage of 1.85 V at 100 mA.cm −2 , and only 8% efficiency loss after 100 h marking this a significant stride in developing self-standing nonprecious electrocatalysts with impressive catalytic performance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Utilizing ensemble learning for performance and power modeling and improvement of parallel cancer deep learning CANDLE benchmarks

Abstract Machine learning (ML) continues to grow in importance across nearly all domains in modeling to learn from data. Often a tradeoff exists between a model's ability to minimize bias and variance. In this article, we utilize ensemble learning to combine linear, nonlinear, and tree‐/rule‐based ML methods to cope with the bias‐variance tradeoff and result in more accurate models. We use the datasets collected for two parallel cancer deep learning CANDLE benchmarks, NT3 and P1B2, to build performance and power models based on hardware performance counters using single‐object and multiple‐objects ensemble learning to identify the most important counters for improvement on the Cray XC40 Theta at Argonne National Laboratory. Based on the insights from these models, we improve the performance and energy of P1B2 and NT3 by optimizing the deep learning environments TensorFlow, Keras, Horovod, and Python under the huge page size of 8 MB. Experimental results show that ensemble learning not only produces more accurate models but also provides more robust performance counter ranking. We achieve up to 61.15% performance improvement and up to 62.58% energy saving for P1B2 and up to 55.81% performance improvement and up to 52.60% energy saving for NT3 on up to 24,576 cores.

Wu, Xingfu↗
DOE OSTI2020

Benchmark Dose Analysis of DNA Damage Biomarker Responses Provides Compound Potency and Adverse Outcome Pathway Information for the Topoisomerase II Inhibitor Class of Compounds

Genetic toxicology data have traditionally been utilized for hazard identification to provide a binary call for a compound's risk. Recent advances in the scientific field, especially with the development of high‐throughput methods to quantify DNA damage, have influenced a change of approach in genotoxicity assessment. The in vitro MultiFlow® DNA Damage Assay is one such method which multiplexes γH2AX, p53, phospho‐histone H3 biomarkers into a single‐flow cytometric analysis (Bryce et al., [2016]: Environ Mol Mutagen 57:546–558). This assay was used to study human TK6 cells exposed to each of eight topoisomerase II poisons for 4 and 24 hr. Using PROAST v65.5, the Benchmark Dose approach was applied to the resulting flow cytometric datasets. With “compound” serving as covariate, all eight compounds were combined into a single analysis, per time point and endpoint. The resulting 90% confidence intervals, plotted in Log scale, were considered as the potency rank for the eight compounds. The in vitro MultiFlow data showed a maximum confidence interval span of 1Log, which indicates data of good quality. Patterns observed in the compound potency rank were scrutinized by using the expert rule‐based software program Derek Nexus, developed by Lhasa Limited. Compound sub‐classification and structural alerts were considered contributory to the potencies observed for the topoisomerase II poisons studied herein. The Topo II poison Adverse Outcome Pathway was evaluated with MultiFlow endpoints serving as Key Events. The step‐wise approach described herein can be considered as a foundation for risk assessment of compounds within a specific mode of action of interest. Environ. Mol. Mutagen. 2020. © 2020 Wiley Periodicals, Inc.

Wheeldon, Ryan P.↗
DOE OSTI2021

Benchmark estimate of the effect of anthropogenic emissions on the ocean surface

Abstract Investigations into the role of anthropogenic emissions in the occurrence of extreme weather often use a method that compares simulations of atmospheric climate models run under a factual scenario of historical boundary conditions observed during the period of the event against simulations run under a counterfactual scenario of what those boundary conditions might naturally have been over that same period in the absence of anthropogenic emissions. A particular requirement for this experiment design is an accurate estimation of ocean surface boundary conditions for use by the counterfactual natural simulations. Here we use output from the CMIP5 multi‐climate‐model archive to develop a robust estimate of sea surface temperatures and sea ice conditions for use in counterfactual natural simulations, intended as a benchmark estimate to facilitate comparison across climate models and across studies. This development includes tests to ensure that the final estimate is stable from year‐to‐year and stable against other perturbations to the methodology, as well as consideration of the strengths and weaknesses in comparison to other available attributable warming estimates. While this estimate is tailored specifically for the International CLIVAR C20C+ Detection and Attribution Project, it can be used by related projects as well.

Stone, Dáithí A.↗
DOE OSTI2017

Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants

Computer-aided screening methods facilitate the discovery of new extractants for heavy and rare-earth metal separations. In this work, we have benchmarked the accuracy of different quantum chemistry methods for calculating extractant binding energies and selectivities. Specifically, we compare calculated data from different exchange correlation functionals (B3LYP-D3, ωB97X-D3, and M06-L) and different basis sets (including large-core effective core potentials and all-electron basis sets). We report aqueous-phase binding energy and selectivity trends for 1:1 and 3:1 extractant/lanthanide models for the complexes. We find that binding selectivities are not particularly sensitive to model chemistry, but binding energies are sensitive. Furthermore, calculated trends in selectivity using 3:1 extractant/lanthanide models are in better agreement with available experimental trends than trends using 1:1 extractant/lanthanide models. Lastly, we find that the B3LYP-D3/6-31 + G* model chemistry with the Stuttgart large-core relativistic effective core potentials on the lanthanide sufficiently reproduces results from larger basis set calculations and is confirmed as suitable for relatively fast and efficient screening of lanthanide binding energies and selectivities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

CI/CD Efforts for Validation, Verification and Benchmarking OpenMP Implementations

Software developers must adapt to keep up with the changing capabilities of platforms so that they can utilize the power of High-Performance Computers (HPC), including exascale systems. OpenMP, a directive-based parallel programming model, allows developers to include directives to existing C, C++, or Fortran code to allow node level parallelism without compromising performance. This paper describes our CI/CD efforts to provide easy evaluation of the support of OpenMP across different compilers using existing testsuites and benchmark suites on HPC platforms. Our main contributions include (1) the set of a Continuous Integration (CI) and Continuous Development (CD) workflow that captures bugs and provides faster feedback to compiler developers, (2) an evaluation of OpenMP (offloading) implementations supported by AMD, HPE, GNU, LLVM, and Intel, and (3) evaluation of the quality of compilers across different heterogeneous HPC platforms. With the comprehensive testing through the CI/CD workflow, we aim to provide a comprehensive understanding of the current state of OpenMP (offloading) support in different compilers and heterogeneous platforms consisting of CPUs and GPUs from NVIDIA, AMD, and Intel.

Jarmusch, Aaron↗
DOE OSTI2019

Benchmarking simplified template cross sections in W H production

Simplified template cross sections define a framework for the measurement and dissemination of kinematic information in Higgs measurements. We benchmark the currently proposed setup in an analysis of dimension-6 effective field theory operators for W H production. Calculating the Fisher information allows us to quantify the sensitivity of this framework to new physics and study its dependence on phase space. New machine-learning techniques let us compare the simplified template cross section framework to the full, high-dimensional kinematic information. We show that the way in which we truncate the effective theory has a sizable impact on the definition of the optimal simplified template cross sections.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Evolution of N-Coordinated Iron–Carbon (FeNC) Catalysts and Their Oxygen Reduction (ORR) Performance in Acidic Media at Various Stages of Catalyst Synthesis: An Attempt at Benchmarking

The objective of this study was to understand the role of iron and the heat treatment steps involved in nitrogen-coordinated iron-carbon (FeNC) catalyst synthesis. We have studied the oxygen reduction reaction (ORR) performance of these catalysts as they evolve from their most crude and inactive form to their most active form. Electrochemical half-cell and fuel cell tests suggest that the presence of Fe was crucial in these samples. The high-temperature heat treatment (once in argon and then in ammonia) at temperatures ≥950 °C were also critical in imparting these catalysts with their highest activity; however, significant loss of activity was observed with cycling and potential hold at 0.5 V for 100 h. In addition, acid-washing after the first or the second pyrolysis steps produced a marked decrease in ORR activity relative to their unwashed counterparts. We also report findings from our efforts towards benchmarking FeNC catalysts for oxygen reduction reaction electrocatalysis. Specifically, we focus on correlating the specific kinetic current (iK) at 0.75 V to electrochemically accessible surface area (EASA) and roughness factor (RF) determined from electrochemical double layer capacitance measurements. 57 Fe Mössbauer spectroscopy was employed to shed light into the nature of active sites in FeNC catalysts and provide insights into their deactivation behavior caused by acid-washing. The results suggest planar FeN 4 doublet (Fe 2+ , low spin) as an active site in these materials, which may be leached away in acid, explaining their decreased activity after acid washing. Results for characterization experiments using X-ray photoelectron spectroscopy, temperature programmed oxidation and X-ray absorption spectroscopy, superconducting quantum interference device magnetometry are also presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Stable and radioactive carbon isotope partitioning in soils and saturated systems: a reactive transport modeling benchmark study

This benchmark provides the first rigorous test of a three-isotope system [ 12 C, 13 C, and 14 C] subject to the combined effects of radioactive decay and both stable equilibrium and kinetic fractionation. We present a series of problems building in complexity based on the cycling of carbon in both organic and inorganic forms. The key components implement (1) equilibrium fractionation between multiple coexisting carbon species as a function of pH, (2) radioactive decay of radiocarbon with associated mass-dependent speciation demonstrating appropriate correction of the Δ 14 C value in agreement with reporting convention, and (3) kinetic stable isotope fractionation due to the oxidation of organic carbon to inorganic forms as a function of time and space in an open, through-flowing system. Participating RTM codes are CrunchTope, ToughReact, Hytec, and The Geochemist’s Workbench. Across all problem levels, simulation results from all RTMs demonstrate good agreement.

58 GEOSCIENCES↗