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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

On-the-fly Doppler broadening of unresolved resonance region cross sections

In this paper, two methods for computing temperature-dependent unresolved resonance region cross sections on-the-fly within continuous-energy Monte Carlo neutron transport simulations are presented. The first method calculates Doppler broadened cross sections directly from zero-temperature average resonance parameters. In a simulation, at each event that requires cross section values, a realization of unresolved resonance parameters is generated about the desired energy and temperature-dependent single-level Breit-Wigner resonance cross sections are computed directly via the analytical Ψ-x Doppler integrals. The second method relies on the generation of equiprobable cross section magnitude bands on an energy-temperature mesh. Within a simulation, the bands are sampled and interpolated in energy and temperature to obtain cross section values on-the-fly. Both of the methods, as well as their underlying calculation procedures, are verified numerically in extensive code-to-code comparisons. Energy-dependent pointwise cross sections calculated with the newly-implemented procedures are shown to be in excellent agreement with those calculated by a widely-used nuclear data processing code. Relative differences at or below 0.1% are observed. Integral criticality benchmark results computed with the proposed methods are shown to reproduce those computed with a state-of-the-art processed nuclear data library very well. In simulations of fast spectrum systems which are highly-sensitive to the representation of cross section data in the unresolved region, k-eigenvalue and neutron flux spectra differences of <10 pcm and <1.0% are observed, respectively. The direct method is demonstrated to be well-suited to the calculation of reference solutions — against which results obtained with a discretized representation may be assessed — as a result of its treatment of the energy, temperature, and cross section magnitude variables as continuous. Also, because there is no pre-processed data to store (only temperature-independent average resonance parameters) the direct method is very memory-efficient. Typically, only a few kB of memory are needed to store all required unresolved region data for a single nuclide. However, depending on the details of a particular simulation, performing URR cross section calculations on-the-fly can significantly increase simulation times. Alternatively, the method of interpolating equiprobable probability bands is demonstrated to produce results that are as accurate as the direct reference solutions, to within arbitrary precision, with high computational efficiency in terms of memory requirements and simulation time. Analyses of a fast spectrum system show that interpolation on a coarse energy-temperature mesh can be used to reproduce reference k-eigenvalue results obtained with cross sections calculated continuously in energy and directly at an exact temperature to within <10 pcm. Probability band data on a mesh encompassing the range of temperatures relevant to reactor analysis usually require around 100 kB of memory per nuclide. Finally, relative to the case in which probability table data generated at a single, desired temperature are used, minor increases in simulation times are observed when probability band interpolation is employed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Efficient direct solar-to-hydrogen conversion by in situ interface transformation of a tandem structure

Photosynthesis is nature's route to convert intermittent solar irradiation into storable energy, while its use for an industrial energy supply is impaired by low efficiency. Artificial photosynthesis provides a promising alternative for efficient robust carbon-neutral renewable energy generation. The approach of direct hydrogen generation by photoelectrochemical water splitting utilizes customized tandem absorber structures to mimic the Z-scheme of natural photosynthesis. Here a combined chemical surface transformation of a tandem structure and catalyst deposition at ambient temperature yields photocurrents approaching the theoretical limit of the absorber and results in a solar-to-hydrogen efficiency of 14%. The potentiostatically assisted photoelectrode efficiency is 17%. Present benchmarks for integrated systems are clearly exceeded. Details of the in situ interface transformation, the electronic improvement and chemical passivation are presented. The surface functionalization procedure is widely applicable and can be precisely controlled, allowing further developments of high-efficiency robust hydrogen generators.

14 SOLAR ENERGY↗
DOE OSTI2021

Benchmark of the Kilowatt Reactor Using Stirling TechnologY (KRUSTY) Component Critical Configurations

Kilowatt Reactor Using Stirling TechnologY (KRUSTY) was a prototype for the U.S. National Aeronautics and Space Administration’s Kilopower Program. KRUSTY has a highly enriched uranium–molybdenum alloy (with 7.65 wt% molybdenum) annular core reflected by beryllium oxide with an outer stainless steel shield. Five configurations from the experimental campaign were chosen to be evaluated as benchmark cases. Uncertainties were evaluated in five categories: (1) criticality measurement, (2) mass and density, (3) dimensions, (4) material compositions, and (5) positioning. The largest contribution to the overall uncertainty in each case was from the radial alignment of the movable platen. A simplified model was created to increase computational efficiency, and an average bias of –16 pcm was calculated due to the simplifications. Sample calculations were completed for each case using MCNP6.2, COG, and MC21, all with ENDF/B-VIII.0 nuclear data. For MCNP6.2, the average difference (absolute value) between the calculated and experimental $k_{eff}$ for the five configurations was 14 pcm for both the detailed and the simplified models. The $k_{eff}$ results from all three codes are within 1σ of the benchmark values. KRUSTY’s value as a benchmark is due to its sensitivity to beryllium and molybdenum. For beryllium, KRUSTY adds an 18th benchmark with a total cross-section sensitivity greater than 0.05%/%/(unit lethargy). For molybdenum, KRUSTY adds a 9th benchmark with a total cross-section sensitivity greater than 0.004%/%/(unit lethargy).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Multi-Source Data Aggregation and Real-Time Anomaly Classification and Localization in Power Distribution Systems

This paper proposes a real-time anomaly location and classification framework for power distribution systems to simultaneously determine the type of anomaly (i.e., short-circuit fault, cyber attack, DER switching) and its location. The proposed framework employs the data aggregation module to collect the measurement data from multiple field devices operating at different sampling rates, such as protection relays and D-PMUs. The output of the data aggregation is then fed into a multi-task learning-based long-based short-term memory (MTL-LSTM) to classify the type of anomaly and the location in two separate tasks. The proposed MTL-LSTM approach can be utilized in real-time operation in order to distinguish between normal and several anomalous operations and locate the anomaly. The proposed framework is tested on a modified IEEE 33-bus test feeder benchmark that integrates solar generation and energy storage. Furthermore, the results show that the proposed framework can locate and classify anomalies for several operation conditions with more than 96% accuracy. Further experiments highlight the impact of aggregating multiple sources of data on the performance of the proposed model.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Update on NNL TSL Evaluations and Validation [Slides]

12 new/revised TSL evaluations were contributed to ENDF/B-VIII.1. The thermal diffusion length $L$ is an integral property of a single material’s absorption and scattering cross sections (both differential and integral). No other neutron reactions or materials are involved. The MC21-calculated $L$ for water is consistent with the spread of experimental data and is sufficiently sensitive to different H-H 2 O TSL physics models to use the method as a TSL integral performance benchmark. Modern high-quality diffusion experiments at elevated $T$ would allow direct low-cost physics benchmarking of water TSLs when public elevated-$T$ critical benchmarks are limited. NNL is working with LLNL and RPI to develop experimental PNDA capability. An ICSBEP Fundamental Physics benchmark of the Nassar and Murphy PNDA experiment is being developed to provide an example of how to evaluate these type of benchmarks.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

SFCOMPO-2.0: An OECD NEA database of spent nuclear fuel isotopic assays, reactor design specifications, and operating data

SFCOMPO-2.0 is the new release of the Organisation for Economic Co-operation and Development (OECD) Nuclear Energy Agency (NEA) database of experimental assay measurements. These measurements are isotopic concentrations from destructive radiochemical analyses of spent nuclear fuel (SNF) samples. We supplement the measurements with design information for the fuel assembly and fuel rod from which each sample was taken, as well as with relevant information on operating conditions and characteristics of the host reactors. These data are necessary for modeling and simulation of the isotopic evolution of the fuel during irradiation. SFCOMPO-2.0 has been developed and is maintained by the OECD NEA under the guidance of the Expert Group on Assay Data of Spent Nuclear Fuel (EGADSNF), which is part of the NEA Working Party on Nuclear Criticality Safety (WPNCS). Significant efforts aimed at establishing a thorough, reliable, publicly available resource for code validation and safety applications have led to the capture and standardization of experimental data from 750 SNF samples from more than 40 reactors. These efforts have resulted in the creation of the SFCOMPO-2.0 database, which is publicly available from the NEA Data Bank. Our paper describes the new database, and applications of SFCOMPO-2.0 for computer code validation, integral nuclear data benchmarking, and uncertainty analysis in nuclear waste package analysis are briefly illustrated.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

We present a general formulation of analytic nuclear gradients for the coupled-cluster with single and double substitution (CCSD) and equation-of-motion (EOM) CCSD energies computed using Cholesky decomposition (CD) representations of the electron repulsion integrals. By rewriting the correlated energy and response equations such that the storage of the largest four-index intermediates is eliminated, CD leads to a significant reduction in disk storage requirements, reduced I/O penalties, and an improved parallel performance. CD thus extends the scope of the systems that can be treated by (EOM-)CCSD methods, although analytic gradients in the framework of CD are needed to extend the applicability of (EOM-)CCSD methods in the context of geometry optimizations. This paper presents a formulation of analytic (EOM-)CCSD gradient within the CD framework and reports on the salient details of the corresponding implementation. The accuracy and the capabilities of analytic CD-based (EOM-)CCSD gradients are illustrated by benchmark calculations and several illustrative examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Benchmarking sensor fusion capabilities of an integrated instrumentation package

Quantifying and mitigating environmental risks introduced by marine energy conversion systems requires a variety of sensors (active acoustic, passive acoustic, and optical). The operation of these sensors must satisfy three directives to be effective: (1) do not alter the environment through operation of sensors; (2) capture rare events; and (3) do not accrue unmanageable volumes of low-value data. This requires integrating sensors into a single package, rather than operating them independently. The Adaptable Monitoring Package is an integrated instrumentation package that combines a multibeam sonar, acoustic camera, current profiler, optical cameras, and an array of hydrophones. The capabilities and limitations of the AMP sensors were benchmarked using cooperative targets, and real-time target tracking and detection was used to detect opportunistic targets (e.g., diving birds, seals). During an initial deployment, automatic detection of opportunistic targets achieved a 58% true positive rate and a 99% true negative rate (100% corresponding to an ideal system in both cases). In post-processing, target tracking data were used to evaluate automatic target classification capabilities using a k-nearest neighbor algorithm. Findings suggest that real-time target classification should be possible and enable integrated instrumentation systems to meet the monitoring needs of marine energy deployments.

16 TIDAL AND WAVE POWER↗
DOE OSTI2018

Overview of NREL Distribution Grid Integration Cost Projects

This presentation was given at the 2017 NREL Workshop 'Benchmarking Distribution Grid Integration Costs Under High Distributed PV Penetrations.' It provides a brief overview of recent and ongoing NREL work on distribution system grid integration costs, as well as challenges and needs from the community.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

Contributions to Integral Nuclear Data in ICSBEP and IRPhEP since ND 2013

The status of the International Criticality Safety Benchmark Evaluation Project (ICSBEP) and the International Reactor Physics Experiment Evaluation Project (IRPhEP) was last discussed directly with the international nuclear data community at ND2013. Since ND2013, integral benchmark data that are available for nuclear data testing has continued to increase. The status of the international benchmark efforts and the latest contributions to integral nuclear data for testing is discussed. Select benchmark configurations that have been added to the ICSBEP and IRPhEP Handbooks since ND2013 are highlighted. The 2015 edition of the ICSBEP Handbook now contains 567 evaluations with benchmark specifications for 4,874 critical, near-critical, or subcritical configurations, 31 criticality alarm placement/shielding configuration with multiple dose points apiece, and 207 configurations that have been categorized as fundamental physics measurements that are relevant to criticality safety applications. The 2015 edition of the IRPhEP Handbook contains data from 143 different experimental series that were performed at 50 different nuclear facilities. Currently 139 of the 143 evaluations are published as approved benchmarks with the remaining four evaluations published in draft format only. Measurements found in the IRPhEP Handbook include criticality, buckling and extrapolation length, spectral characteristics, reactivity effects, reactivity coefficients, kinetics, reaction-rate distributions, power distributions, isotopic compositions, and/or other miscellaneous types of measurements for various types of reactor systems. Annual technical review meetings for both projects were held in April 2016; additional approved benchmark evaluations will be included in the 2016 editions of these handbooks.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

ENDF/B-VIII.0: The 8 th Major Release of the Nuclear Reaction Data Library with CIELO-project Cross Sections, New Standards and Thermal Scattering Data

We describe the new ENDF/B-VIII.0 evaluated nuclear reaction data library. ENDF/B-VIII.0 fully incorporates the new IAEA standards, includes improved thermal neutron scattering data and uses new evaluated data from the CIELO project for neutron reactions on 1 H, 16 O, 56 Fe, 235 U, 238 U and 239 Pu described in companion papers in the present issue of Nuclear Data Sheets. The evaluations benefit from recent experimental data obtained in the U.S. and Europe, and improvements in theory and simulation. Notable advances include updated evaluated data for light nuclei, structural materials, actinides, fission energy release, prompt fission neutron and γ-ray spectra, thermal neutron scattering data, and charged-particle reactions. Integral validation testing is shown for a wide range of criticality, reaction rate, and neutron transmission benchmarks. In general, integral validation performance of the library is improved relative to the previous ENDF/B-VII.1 library.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Opportunities for enhancing MLCommons efforts while leveraging insights from educational MLCommons earthquake benchmarks efforts

MLCommons is an effort to develop and improve the artificial intelligence (AI) ecosystem through benchmarks, public data sets, and research. It consists of members from start-ups, leading companies, academics, and non-profits from around the world. The goal is to make machine learning better for everyone. In order to increase participation by others, educational institutions provide valuable opportunities for engagement. In this article, we identify numerous insights obtained from different viewpoints as part of efforts to utilize high-performance computing (HPC) big data systems in existing education while developing and conducting science benchmarks for earthquake prediction. As this activity was conducted across multiple educational efforts, we project if and how it is possible to make such efforts available on a wider scale. This includes the integration of sophisticated benchmarks into courses and research activities at universities, exposing the students and researchers to topics that are otherwise typically not sufficiently covered in current course curricula as we witnessed from our practical experience across multiple organizations. As such, we have outlined the many lessons we learned throughout these efforts, culminating in the need for benchmark carpentry for scientists using advanced computational resources. The article also presents the analysis of an earthquake prediction code benchmark while focusing on the accuracy of the results and not only on the runtime; notedly, this benchmark was created as a result of our lessons learned. Energy traces were produced throughout these benchmarks, which are vital to analyzing the power expenditure within HPC environments. Additionally, one of the insights is that in the short time of the project with limited student availability, the activity was only possible by utilizing a benchmark runtime pipeline while developing and using software to generate jobs from the permutation of hyperparameters automatically. It integrates a templated job management framework for executing tasks and experiments based on hyperparameters while leveraging hybrid compute resources available at different institutions. The software is part of a collection called cloudmesh with its newly developed components, cloudmesh-ee (experiment executor) and cloudmesh-cc (compute coordinator).

58 GEOSCIENCES↗
DOE OSTI2016

Identification of fuel cycle simulator functionalities for analysis of transition to a new fuel cycle

Dynamic fuel cycle simulation tools are intended to model holistic transient nuclear fuel cycle scenarios. As with all simulation tools, fuel cycle simulators require verification through unit tests, benchmark cases, and integral tests. Model validation is a vital aspect as well. Although compara-tive studies have been performed, there is no comprehensive unit test and benchmark library for fuel cycle simulator tools. The objective of this paper is to identify the must test functionalities of a fuel cycle simulator tool within the context of specific problems of interest to the Fuel Cycle Options Campaign within the U.S. Department of Energy s Office of Nuclear Energy. The approach in this paper identifies the features needed to cover the range of promising fuel cycle options identified in the DOE-NE Fuel Cycle Evaluation and Screening (E&S) and categorizes these features to facilitate prioritization. Features were categorized as essential functions, integrating features, and exemplary capabilities. One objective of this paper is to propose a library of unit tests applicable to each of the essential functions. Another underlying motivation for this paper is to encourage an international dialog on the functionalities and standard test methods for fuel cycle simulator tools.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Abstract Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC), and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard/

36 MATERIALS SCIENCE↗
DOE OSTI2018

Integral Full Core Multi-Physics PWR Benchmark with Measured Data

In recent years, the importance of modeling and simulation has been highlighted extensively in the DOE research portfolio with concrete examples in nuclear engineering with the CASL and NEAMS programs. These research efforts and similar efforts worldwide aim at the development of high-fidelity multi-physics analysis tools for the simulation of current and next-generation nuclear power reactors. Like all analysis tools, verification and validation is essential to guarantee proper functioning of the software and methods employed. The current approach relies mainly on the validation of single physic phenomena (e.g. critical experiment, flow loops, etc.) and there is a lack of relevant multiphysics benchmark measurements that are necessary to validate high-fidelity methods being developed today. This work introduces a new multi-cycle full-core Pressurized Water Reactor (PWR) depletion benchmark based on two operational cycles of a commercial nuclear power plant that provides a detailed description of fuel assemblies, burnable absorbers, in-core fission detectors, core loading and re-loading patterns. This benchmark enables analysts to develop extremely detailed reactor core models that can be used for testing and validation of coupled neutron transport, thermal-hydraulics, and fuel isotopic depletion. The benchmark also provides measured reactor data for Hot Zero Power (HZP) physics tests, boron letdown curves, and three-dimensional in-core flux maps from 58 instrumented assemblies. The benchmark description is now available online and has been used by many groups. However, much work remains to be done on the quantification of uncertainties and modeling sensitivities. This work aims to address these deficiencies and make this benchmark a true non-proprietary international benchmark for the validation of high-fidelity tools. This report details the BEAVRS uncertainty quantification for the first two cycle of operations and serves as the final report of the project.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Computing the Properties of Matter with Leadership Computing Resources (Closeout Report for DE-SC0018121)

In order to add more capabilities to Halide, we have designed a new framework called Tiramisu and integrated this framework into Halide. Since Tiramisu enables Halide to target heterogeneous architectures, our development efforts have been refocused on Tiramisu. Most high-performance computer systems today are complex and increasingly heterogeneous; they may have CPUs, GPUs and FPGAs. Achieving best performance requires taking full advantage of all these different architectures. To address this issue, we have designed Tiramisu, an optimization framework that enables Halide (and other DSLs) to target heterogeneous architectures. Tiramisu is an optimization framework that takes as input a high level, architecture-independent representation of code and a set of scheduling and data mapping commands that guide code transformation. The input can either be generated by a domain-specific language (DSL) compiler such as Halide or directly written by a programmer. Tiramisu then applies the user-specified code and data-layout transformations and generates an architecture-specific, low-level intermediate representation (IR) that takes advantage of modern architectural features such as multicore parallelism, non-uniform memory (NUMA) hierarchies, clusters, and accelerators like GPUs and FPGAs. We integrated Tiramisu within Halide and implemented a representative set of benchmarks to evaluate this integration. Tiramisu is now open source and is available for public use (http://tiramisu-compiler.org/). A paper about Tiramisu was published, it shows that Tiramisu extends Halide with many new capabilities and that Tiramisu can generate efficient code for multicores, GPUs, FPGAs and distributed heterogeneous systems. The performance of code generated by the Tiramisu backends matches or exceeds hand optimized reference implementations. For example, the multicore backend matches the highly optimized Intel MKL library on many kernels and shows speedups reaching 4x over the original Halide. In addition to making Tiramisu more robust, we have used Tiramisu to implement a set of representative tensor operation for constructing baryon building blocks required for multi baryon contractions in LQCD. In order to implement this code, we needed to generalize Tiramisu in two ways: first we needed to support indirect array accesses, and second, we needed to add support for complex numbers to Tiramisu. The code generated by Tiramisu is 6x faster than the reference code. Our efforts towards an MPI based multi-node version of tiramisu have matured and the resulting code scales well on multiple nodes (tests up to 512 KNL nodes have been undertaken).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Verification and validation of the open-source plasma fluid code: Zapdos

Zapdos is an open-source finite element plasma fluid solver based on the MOOSE multiphysics framework. This paper outlines Zapdos verification, benchmarking, and validation efforts for 1D and 2D RF capacitively coupled plasma discharge models for mid-range pressures (0.1 - 1 Torr). The verification process involved using the method of manufactured solutions to assess Zapdos spatial and temporal error convergence. L2 errors ranged from 10 -2 to 10 -4 , while the convergence’s slope were in agreement with the predicted slopes for the tested variable and time integration orders. The benchmarking process involved comparisons to previously results from the validated finite element code, LSODI. These works included 1D and 2D simulations for a range of plasma parameters (densities, temperatures, voltage, etc.). For the 1D cases, Zapdos and LSODI results were in very good agreement. In the 2D cases, variable behaviors matched, with slight discrepancies in peak values. The validation process involved comparisons to experimental works including electron density measurements by microwave interferometry and metastable density measurements by planar laser-induced fluorescence imaging. Results shown reasonable agreement at higher pressure, with results starting to diverge at low pressures. Furthermore, probable causes for this diverges are the limitation of the fluid assumption for plasmas at low pressure, or the need for more robust boundary conditions. Overall, Zapdos shown reasonable results for the verification, benchmarking, and validation efforts, and Zapdos can be downloaded at https://github.com/shannon-lab/zapdos.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗