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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

The SCALE/AMPX multigroup cross section processing for fast reactor analysis

The SCALE/AMPX multigroup (MG) cross section processing procedure has been updated to minimize reactivity differences for fast reactor designs and boiling water reactors (BWRs) with very high void fractions to provide excellent agreement with continuous-energy reference calculations. SCALE MG calculations are widely applied to thermal spectrum light-water reactor (LWR) systems as well as fast spectrum metallic systems of interest to National Nuclear Security Administration. With growing interest from industry and regulators in applying SCALE for the design of fast spectrum reactors, both sodium and molten salt, and in the licensing of power up rates for BWRs, it is desirable to review the SCALE/AMPX procedure for unresolved resonance self-shielded data and high energy neutron spectra. The data were improved by generating MG unresolved resonance data based on the analytic probability table method with the narrow resonance approximation as well as the use of a very fine group structure typically used in fast system analysis. This study focused on verifying the probability table and the SCALE/AMPX MG cross section processing procedure by performing reaction rate analysis and benchmark calculations for various fast reactor and high void BWR systems. Here, results indicate that the improved SCALE/AMPX MG cross section processing provides excellent results for the fast reactor analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Stochastic finite volume method for uncertainty quantification of transient flow in gas pipeline networks

We develop a weakly intrusive framework to simulate the propagation of uncertainty in solutions of generic hyperbolic partial differential equation systems on graph-connected domains with nodal coupling and boundary conditions. The method is based on the Stochastic Finite Volume (SFV) approach and can be applied for uncertainty quantification (UQ) of the dynamical state of fluid flow over actuated transport networks. The numerical scheme has specific advantages for modeling intertemporal uncertainty in time-varying boundary parameters, which cannot be characterized by strict upper and lower (interval) bounds. We describe the scheme for a single pipe, and then formulate the controlled junction Riemann problem (JRP) that enables the extension to general network structures. In conclusion, we demonstrate the method's capabilities and performance characteristics using a standard benchmark test network.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Investigation of grid-based vorticity-velocity large eddy simulation off-body solvers for application to overset CFD

Accurately predicting unsteady wakes and vortex-dominated flows is essential to a wide range of engineering applications, including aircraft, rotorcraft, shipboard operations, bio-inspired unsteady flight and propulsion, wind turbines, and urban flows. While current CFD software can model the complete flow field and wake system, the computational costs incurred in high Reynolds number unsteady turbulent flow simulations often remain prohibitive for routine engineering use, particularly for applications involving moving components. Prior work has demonstrated that by adopting a vorticity-velocity formulation in a grid-based off-body flow solver (VorTran-M and VorTran-M2) one can lower these costs by several orders of magnitude when compared to conventional approaches. This paper describes the extensions made to VorTran-M2 to support turbulent flows, and associated benchmarking activity to assess its performance for problems involving strong stretching and diffusion processes, whose competing contributions to the vorticity field are core drivers of turbulent flow evolution. Predictions are presented for: (i) the Kida-Pelz problem whose inviscid form is of mathematical interest due to its apparent formation of singular flow in finite time; and (ii) the Taylor Green vortex arrangement, which has been extensively studied as a fundamental simulation challenge in the turbulent modeling community. Here, the results are used to evaluate the overall predictive ability and performance of two sub-grid scale models incorporated into VorTran-M2. Results indicate that the computational cost savings seen previously for inviscid and convection dominated problems extend to turbulent flow simulations supporting the viability of VorTran-M2 as a low cost means for accurately modeling the far-field and background flow, particularly when long duration vorticity evolution is of interest.

42 ENGINEERING↗
DOE OSTI2022

Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

Rapid global urbanization and high-salinity wastewater disposal from industrial activities have exerted significant pressure on water resources. Over the past few years, temperature swing solvent extraction (TSSE) has been identified as a promising technique to desalinate hypersaline brines. Despite its potential, the TSSE desalination literature has been mainly based on empirical insights, and the limited molecular simulation studies have primarily focused on NaCl brines. Herein, we use molecular dynamics (MD) simulations to study the TSSE desalination of four different brines, namely, KCl, KBr, NaCl, and NaBr using diisopropylamine as the solvent. Based on both bulk and interfacial brine-diisopropylamine MD results, here we investigate the qualitative and quantitative performance of the simulations by benchmarking these results against our experimental evaluations of these same systems. MD results provide satisfactory qualitative agreement with the experimental data of water solubilization in the organic phase and amine solubilization in the aqueous phase for the KBr, KCl, and NaBr brines. Also, the molecular mechanism of solvation of ionic species by water molecules over diisopropylamine suggested by the MD simulations is in agreement with our experimental data. However, larger qualitative and quantitative deviations were observed for the NaCl brines, and this is likely due to polarization and charge transfer effects, as quantified by our quantum chemical calculations.

42 ENGINEERING↗
DOE OSTI2022

City-level impacts of building tune-ups: Findings from Seattle's building tune-ups program

Many U.S. cities are implementing policies to reduce greenhouse gas (GHG) emissions of their buildings. These range from building energy benchmarking and disclosure to building performance standards (BPS) that require buildings to meet specific targets of energy use or emissions. The City of Seattle adopted a climate action plan in 2013 that set a goal of zero net GHG emissions in the road transportation, buildings, and waste sectors by 2050, with a number of near and long term actions. Seattle implemented mandatory building tune-ups in 2016, applying to commercial buildings larger than 50,000 sqft. Building tune-ups1 involve assessment and implementation of operational and maintenance (O + M) improvements to achieve energy and water efficiency, such as changes to thermostat set points or adjusting lighting or irrigation schedules. Seattle's tune-ups program covered 27 such improvements in HVAC, lighting, domestic hot water, and envelope systems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Unraveling the nature of sulfide ions in hydrometallurgical recycling of NCM622 cathode material

The use of lithium-ion batteries (LIBs) has increased dramatically since its initial inception in the late 20th century. Such a surge in the LIB market and industry has resulted in a huge demand for mineral resources. Besides, the large scale of production will lead to massive amounts of waste batteries in the end. As such, recycling is seen as an end-of-pipe process to resolve sustainability and environmental concerns. The hydrometallurgical recycling is considered to be the most prominent method to recover cathode materials from spent LIBs owing to its high leaching efficiency and low energy costs. A series of procedures including pretreatment of the spent LIBs, acid leaching of the black mass, chemical co-precipitation of the hydroxide precursor, and sintering of the cathode active material need to be operated precisely. In this aspect, the impurities introduced during the process could pose a serious threat to the reaction stability as well as recycling consistency. Here, the impact of sulfide ions on recovered LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622) cathode material with the method of hydrometallurgy is first investigated in detail. This study shows that hydrometallurgical process is not obviously influenced by sulfide impurity. No signs of secondary phase or impurity inclusion are spotted in synthesized cathodes. Under 5 at % sulfide concentration conditions, the obtained NCM622 cathode exhibits a capacity of 159.4 mAh/g after 100 cycles at 1/3C, which is at the same level as virgin benchmark. The difference in rate performance between cathodes with and without additional sulfide is less than 2 % or even smaller. In short, the results indicate a neutral status of sulfide ions in hydrometallurgical recycling.

25 ENERGY STORAGE↗
DOE OSTI2019

Uncollided flux techniques for arbitrary finite element meshes

The uncollided angular flux can be difficult to compute accurately in discrete-ordinate radiation transport codes, especially in weakly-scattering configurations with localized sources. It has long been recognized that an analytical or semi-analytical treatment of the uncollided flux, coupled with a discrete-ordinate solution for the collided flux, can yield dramatic improvements in solution accuracy and computational efficiency. In this paper, we present such an algorithm for the semi-analytical calculation of the uncollided flux. This algorithm is unique in several aspects: (1) it applies to arbitrary polyhedral cells (and can be thus coupled with collided flux solvers that support arbitrary polyhedral meshes without the need for explicit tetrahedral re-meshing), (2) it provides accurate uncollided solutions near sources, (3) it is devised with parallel implementation in mind, and (4) it minimizes the total number of traced rays and maintains a reasonable ray density on each local subdomain. This paper provides a complete derivation of the algorithm and demonstrates its important features on a set of simple examples and a standard transport benchmark. Assessment of its parallel performance will be the subject of a subsequent paper.

42 ENGINEERING↗
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 OSTI2026

Second-order wave excitation forces in WEC-Sim/MOST: Implementation, experimental validation, and code-to-code comparison

Accurate prediction of second-order hydrodynamic loads is essential for floating bodies, including floating offshore wind turbines, wave energy converters, and hybrid wind–wave platforms. These nonlinear effects, arising from both sum- and difference-frequency forcing, are critical for capturing key response characteristics but remain challenging to model efficiently. In this work, we extend the open-source Wave Energy Converter Simulator / MATLAB for Offshore Simulation Tool by implementing second-order wave excitation forces, supporting both the full Quadratic Transfer Function formulation and the Newman approximation. The full Quadratic Transfer Function method is used for all code-to-code comparisons and experimental validation, while the Newman approximation is provided as a computationally lighter alternative. To benchmark the new capability, we perform a code-to-code comparison with OpenFAST and OrcaFlex. We then validate the enhanced model using wave-tank measurements of a 1:96 scale DeepCwind semi-submersible, showing that second-order effects are required to reproduce platform motions. The implementation employs a computationally efficient pre-computation strategy for second-order wave excitation forces, reducing simulation cost while maintaining engineering accuracy. Overall, this work advances the tool as an open-source and versatile tool for modelling floating offshore renewable-energy systems requiring second-order hydrodynamic fidelity.

17 WIND ENERGY↗
DOE OSTI2018

Performance evaluation of the three-point angular correlation function

In recent years, we have observed an increase in the diversity of the processors ecosystem. Different designs and architectures are being studied based on their performance and power characteristics. While using benchmarks for this purpose allows for reproducibility and easy understanding of the results, using real scientific applications allows researchers to realize the actual implications of each design on the overall performance of their codes. This paper analyzes the performance of different implementations of a three-point angular correlation function. This function is used in the study of Large-Scale Distribution of galaxies in a variety of computational platforms. The function is based on histogram construction and presents a large computational cost. This cost dramatically increases with the size of the datasets. We have considered two different GPUs, a set of x86 Intel machines (multi- and many-core), ARM chipsets, as well as an FPGA. We first study the best possible implementation for each platform in terms of time to solution. We then compare the power used by those platforms for a predefined number of datasets. Energy is one of the main constraints that computer architects are facing nowadays. The results will be used to evaluate the performance of this function considering those two targets – time and energy – for those platforms and to analyze the suitability of each of those platforms for this specific problem.

Computer Science↗
DOE OSTI2025

Pulse-length dependence of the laser-induced damage behavior of a fused-silica antireflective metasurface

A broadband, antireflective metasurface optic on a silica substrate is subjected to laser-induced damage-threshold measurements to quantify its performance under exposure to high-intensity/fluence laser pulses in the near-infrared at four pulse durations, ranging from 20 fs to 1.4 ns. The performance of the metasurface is benchmarked against that obtained from an equivalent bare fused-silica substrate that did not receive reactive-ion-etching metasurface treatment. Results showed that the damage threshold of the antireflective metasurface was always lower than the input-surface damage threshold of the untreated substrate. The damage initiations with nanosecond and picosecond pulses resulted in localized modification and removal of the nanostructures, whereas the onset of laser-induced modification with 20-fs pulses in a vacuum environment manifested as changes in the optical and electronic properties without significant material removal. The broader goal of this work is to develop a preliminary understanding of the laser-induced failure mechanisms of silica-based metasurface optics.

antireflection↗
DOE OSTI2021

Enhance Low Level Temperature and Moisture Profiles Through Combining NUCAPS, ABI Observations, and RTMA Analysis

Thermodynamic information from low levels in the atmosphere is crucial for operational weather forecasts and meteorological researchers. The NOAA Unique Combined Atmospheric Processing System (NUCAPS) sounding products have been proven beneficial to fill the data gap between synoptic radiosonde observations (RAOBs). However, compared with the upper troposphere, the accuracy of NUCAPS soundings in the low levels still needs improvement. In this study, a deep neural network (DNN) is applied to fuse multiple data sources to enhance the NUCAPS temperature and moisture profiles in the lower atmosphere. The network is developed by combining satellite observations, including NUCAPS sounding retrievals and high resolution geostationary satellite observations from the Advanced Baseline Imager, and surface analysis from the Real-Time Mesoscale Analysis (RTMA) as inputs, while collocated soundings from ECMWF re-analysis version 5 are used as the benchmark for the training. The performance of the model is evaluated by using the independent testing data set, data from a different year, as well as collocated RAOBs, showing improvement to the temperature and moisture profiles by reducing the root-mean-squared-error (RMSE) by more than 30% in the lower atmosphere (from 700 hPa to surface) in both clear sky and partially cloudy conditions. A convective event from June 18, 2017 is presented to illustrate the application of the enhanced low level soundings on high impact weather events. The enhanced soundings from fused data capture the large surface-based convective available potential energy structures in the preconvection environment, which is very useful for severe storm nowcasting and forecasting applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Identification of mobile genetic elements with geNomad

Identifying and characterizing mobile genetic elements in sequencing data is essential for understanding their diversity, ecology, biotechnological applications and impact on public health. Here we introduce geNomad, a classification and annotation framework that combines information from gene content and a deep neural network to identify sequences of plasmids and viruses. geNomad uses a dataset of more than 200,000 marker protein profiles to provide functional gene annotation and taxonomic assignment of viral genomes. Using a conditional random field model, geNomad also detects proviruses integrated into host genomes with high precision. In benchmarks, geNomad achieved high classification performance for diverse plasmids and viruses (Matthews correlation coefficient of 77.8% and 95.3%, respectively), substantially outperforming other tools. Leveraging geNomad’s speed and scalability, we processed over 2.7 trillion base pairs of sequencing data, leading to the discovery of millions of viruses and plasmids that are available through the IMG/VR and IMG/PR databases. geNomad is available at https://portal.nersc.gov/genomad.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Energy dataset of Frontier supercomputer for waste heat recovery

The Hewlett Packard Enterprise–Cray EX Frontier is the world’s first and fastest exascale supercomputer, hosted at the Oak Ridge Leadership Computing Facility in Tennessee, United States. Frontier is a significant electricity consumer, drawing 8–30 MW; this massive energy demand produces significant waste heat, requiring extensive cooling measures. Although harnessing this waste heat for campus heating is a sustainability goal at Oak Ridge National Laboratory (ORNL), the 30 °C–38 °C waste heat temperature poses compatibility issues with standard HVAC systems. Heat pump systems, prevalent in residential settings and some industries, can efficiently upgrade low-quality heat to usable energy for buildings. Thus, heat pump technology powered by renewable electricity offers an efficient, cost-effective solution for substantial waste heat recovery. However, a major challenge is the absence of benchmark data on high-performance computing (HPC) heat generation and waste heat profiles. This paper reports power demand and waste heat measurements from an ORNL HPC data centre, aiming to guide future research on optimizing waste heat recovery in large-scale data centres, especially those of HPC calibre.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Free-moving Quantitative Gamma-ray Imaging

The ability to map and estimate the activity of radiological source distributions in unknown three-dimensional environments has applications in the prevention and response to radiological accidents or threats as well as the enforcement and verification of international nuclear non-proliferation agreements. Such a capability requires well-characterized detector response functions, accurate time-dependent detector position and orientation data, a digitized representation of the surrounding 3D environment, and appropriate image reconstruction and uncertainty quantification methods. We have previously demonstrated 3D mapping of gamma-ray emitters with free-moving detector systems on a relative intensity scale using a technique called Scene Data Fusion (SDF). Here we characterize the detector response of a multi-element gamma-ray imaging system using experimentally benchmarked Monte Carlo simulations and perform 3D mapping on an absolute intensity scale. We present experimental reconstruction results from hand-carried and airborne measurements with point-like and distributed sources in known configurations, demonstrating quantitative SDF in complex 3D environments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

High-Field High-Repetition-Rate Sources for the Coherent THz Control of Matter

Ultrashort flashes of THz light with low photon energies of a few meV, but strong electric or magnetic field transients have recently been employed to prepare various fascinating nonequilibrium states in matter. Here we present a new class of sources based on superradiant enhancement of radiation from relativistic electron bunches in a compact electron accelerator that we believe will revolutionize experiments in this field. Our prototype source generates high-field THz pulses at unprecedented quasi-continuous-wave repetition rates up to the MHz regime. We demonstrate parameters that exceed state-of-the-art laser-based sources by more than 2 orders of magnitude. The peak fields and the repetition rates are highly scalable and once fully operational this type of sources will routinely provide 1 MV/cm electric fields and 0.3 T magnetic fields at repetition rates of few 100 kHz. In conclusion, we benchmark the unique properties by performing a resonant coherent THz control experiment with few 10 fs resolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electrochemical flow cell enabling operando probing of electrocatalyst surfaces by X-ray spectroscopy and diffraction

The rational improvement of current and developing electrochemical technologies requires atomistic understanding of electrode–electrolyte interfaces. However, examining these interfaces under operando conditions, where performance is typically evaluated and benchmarked, remains challenging, as it necessitates incorporating an operando probe during full electrochemical operation. In this study, we describe a custom electrochemical flow cell that enables near-surface-sensitive operando investigation of planar thin-film catalysts at significant hydrogen evolution reaction (HER) rates (in excess of -100 mA cm-2) using grazing incidence X-ray methods. Grazing-incidence X-ray spectroscopy and diffraction were implemented on the same sample under identical HER conditions, demonstrating how the combined measurements track changing redox chemistry and structure of Cu thin-film catalyst surfaces as a function of electrochemical conditions. The coupling of these methods with improved mass transport and hydrodynamic control establishes a new paradigm for operando measurement design, enabling unique insights into the key fundamental processes occurring at the catalyst–electrolyte interface.

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

Evolution of the ROOT Tree I/O

The ROOT TTree data format encodes hundreds of petabytes of High Energy and Nuclear Physics events. Its columnar layout drives rapid analyses, as only those parts (“branches”) that are really used in a given analysis need to be read from storage. Its unique feature is the seamless C++ integration, which allows users to directly store their event classes without explicitly defining data schemas. In this contribution, we present the status and plans of the future ROOT 7 event I/O. Along with the ROOT 7 interface modernization, we aim for robust, where possible compile-time safe C++ interfaces to read and write event data. On the performance side, we show first benchmarks using ROOT’s new experimental I/O subsystem that combines the best of TTrees with recent advances in columnar data formats. A core ingredient is a strong separation of the high-level logical data layout (C++ classes) from the low-level physical data layout (storage backed nested vectors of simple types). We show how the new, optimized physical data layout speeds up serialization and deserialization and facilitates parallel, vectorized and bulk operations. This lets ROOT I/O run optimally on the upcoming ultra-fast NVRAM storage devices, as well as file-less storage systems such as object stores.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗