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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 OSTI2023

An automated and portable method for selecting an optimal GPU frequency

Power consumption poses a significant challenge in current and emerging graphics processing unit (GPU) enabled high-performance computing systems. In modern GPUs, dynamic voltage frequency scaling (DVFS) appears to be a reliable control to regulate power consumption and performance. However, the DVFS design space is large - hence, brute-force approaches are infeasible to select the optimal frequency. Furthermore, no single frequency can be universally optimal for applications with varying computational intensities. Thus, the application's complexity and the availability of a wide range of frequency settings are a challenge in selecting the optimal frequency configuration for a given GPU workload. To that end, this paper proposes a systematic approach that consists of three steps. The feature characterization study identifies the fine-grain GPU utilization metrics that influence the power consumption and execution time of a given workload. To understand the performance, power, and energy consumption behaviors of a workload across GPU's DVFS design space, we derived analytical power and performance models using the identified fine-grain features. Here, it is shown that the same set of GPU utilization metrics can estimate both the power consumption and execution time while being agnostic of changes to frequency and input sizes. Applying a power control with the single objective of reducing power may cause performance degradation, leading to more energy consumption. A multi-objective approach is proposed to select the optimal GPU DVFS configuration for a workload that reduces power consumption with negligible degradation in performance. The evaluation was conducted using SPEC ACCEL benchmarks and three real applications - NAMD LAMMPS, and LSTM on NVIDIA GV100, GA100, and AMD MI210 GPUs. On average, real applications showed 29.6% energy savings with a performance loss of 5.2% on GA100 and 22.6% energy savings with a performance loss of 4.7% on GV100. Moreover, the proposed models are portable to real applications, GPU architectures, and vendors, and require metric collection at only the default frequency rather than all supported DVFS configurations. Additionally, we conducted a comparison between our models and the GPU assembly instructions (PTX)-based static models. The results revealed a significant reduction in the average error rates, with a decrease from 19.7% to 3.1% for power models and from 29.4% to 5.2% for performance models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

MITgcm-AD v2: Open source tangent linear and adjoint modeling framework for the oceans and atmosphere enabled by the Automatic Differentiation tool Tapenade

The Massachusetts Institute of Technology General Circulation Model (MITgcm) is widely used by the climate science community to simulate planetary atmosphere and ocean circulations. A defining feature of the MITgcm is that it has been developed to be compatible with an algorithmic differentiation (AD) tool, TAF, enabling the generation of tangent-linear and adjoint models. These provide gradient information which enables dynamics-based sensitivity and attribution studies, state and parameter estimation, and rigorous uncertainty quantification. Importantly, gradient information is essential for computing comprehensive sensitivities and performing efficient large-scale data assimilation, ensuring that observations collected from satellites and in-situ measuring instruments can be effectively used to optimize a large uncertain control space. As a result, the MITgcm forms the dynamical core of a key data assimilation product employed by the physical oceanography research community: Estimating the Circulation and Climate of the Ocean (ECCO) state estimate. Although MITgcm and ECCO are used extensively within the research community, the AD tool TAF is proprietary and hence inaccessible to a large proportion of these users. The new version 2 (MITgcm-AD v2) framework introduced here is based on the source-to-source AD tool Tapenade, which has recently been open-sourced. Another feature of Tapenade is that it stores required variables by default (instead of recomputing them) which simplifies the implementation of efficient, AD-compatible code. The framework has been integrated with the MITgcm model’s main branch and is now freely available.

Adjoints↗
DOE OSTI2021

Efficient marine environmental characterisation to support monitoring of geological CO 2 storage

Carbon capture and storage is key for mitigating greenhouse gas emissions, and offshore geological formations provide vast CO 2 storage potential. Monitoring of sub-seabed CO 2 storage sites requires that anomalies signifying a loss of containment be detected, and if attributed to storage, quantified and their impact assessed. However, monitoring at or above the seabed is only useful if one can reliably differentiate abnormal signals from natural variability. Baseline acquisition is the default option for describing the natural state, however we argue that a comprehensive baseline assessment is likely expensive and time-bound, given the multi-decadal nature of CCS operations and the dynamic heterogeneity of the marine environment. We present an outline of the elements comprising an efficient marine environmental baseline to support offshore monitoring. We demonstrate that many of these elements can be derived from pre-existing and ongoing sources, not necessarily related to CCS project development. We argue that a sufficient baseline can be achieved by identifying key emergent properties of the system rather than assembling an extensive description of the physical, chemical and biological states. Further, that contemporary comparisons between impacted and non-impacted sites are likely to be as valuable as before and after comparisons. Furthermore, as these emergent properties may be nuanced between sites and seasons and comparative studies need to be validated by the careful choice of reference site, a site-specific understanding of the scales of heterogeneity will be an invaluable component of a baseline.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

SWAT model application for evaluating agricultural conservation practice effectiveness in reducing phosphorous loss from the Western Lake Erie Basin

Lake Erie is threatened by eutrophication and harmful algal blooms due to excess nutrient loading from agricultural sources. Agricultural conservation practices (ACPs) have been developed and implemented to reduce nutrient losses but estimating ACP effectiveness is challenging. The Soil and Water Assessment Tool (SWAT) has been used to investigate ACP effectiveness for water quality improvement. Many SWAT applications have been developed by different investigators to evaluate ACP effectiveness for reducing nutrient, particularly phosphorus (P), loading in the agriculturally-dominated Western Lake Erie Basin (WLEB). Our objective is to establish what has been achieved by past modeling research and make suggestions for future applications and improvements. We synthesized the findings of 28 SWAT modeling studies within the WLEB. Models generally performed satisfactorily against accepted criteria for streamflow and sediment, but performance for P loads, like soluble reactive P, was mostly “unsatisfactory”. The “unsatisfactory” performance maybe due to imperfections and idealizations in model formulations and/or parameterization. Thus, simulations of P transport and transformation processes need improvement. In addition, model parameter selection is the key part of model set-up. Most SWAT modeling studies used default values during initial set-up, then performed calibration and validation. It was found that the calibrated P related parameter values varied widely across different studies, even within the same watershed with some values unrealistic for the study areas. The phenomena of different combinations of model parameters producing similar outputs indicates equifinality. Equifinality in the baseline model may impact results when ACPs are incorporated. Furthermore, the unrealistic values used in ACP assessment undermine the credibility of ACP effectiveness. Future model applications should try to re-examine the calibrated P parameters and make sure they are realistic for the study area as well as reduce equifinality by constraining the model with characterization of watershed conditions, better understanding of hydrologic processes, and parameter values based on real-world observations. As a result, future model applications should focus on improving P transport and transformation processes, using measured watershed characteristics for parameterization, and improving reflections of climate change, which could result in more accurate assessments of ACP effectiveness to meet targeted goals.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Best practices for predictions of radionuclide activity concentrations and total absorbed dose rates to freshwater organisms exposed to uranium mining/milling

Predictions of radionuclide dose rates to freshwater organisms can be used to evaluate the radiological environmental impacts of releases from uranium mining and milling projects. These predictions help inform decisions on the implementation of mitigation measures. The objective of this study was to identify how dose rate modelling could be improved to reduce uncertainty in predictions to non-human biota. For this purpose, we modelled the activity concentrations of 210 Pb, 210 Po, 226 Ra, 230 Th, and 238 U downstream of uranium mines and mills in northern Saskatchewan, Canada, together with associated weighted absorbed dose rates for a freshwater food chain using measured activity concentrations in water and sediments. Differences in predictions of radionuclide activity concentrations occurred mainly from the different default partition coefficient and concentration ratio values from one model to another and including all or only some 238 U decay daughters in the dose rate assessments. Consequently, we recommend a standardized best-practice approach to calculate weighted absorbed dose rates to freshwater biota whether a facility is at the planning, operating or decommissioned stage. At the initial planning stage, the best-practice approach recommend using conservative site-specific baseline activity concentrations in water, sediments and organisms and predict conservative incremental activity concentrations in these media by selecting concentration ratios based on species similarity and similar water quality conditions to reduce the uncertainty in dose rate calculations. At the operating and decommissioned stages, the best-practice approach recommends relying on measured activity concentrations in water, sediment, fish tissue and wholebody of small organisms to further reduce uncertainty in dose rate estimates. This approach would allow for more realistic but still conservative dose assessments when evaluating impacts from uranium mining projects and making decision on adequate controls of releases.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2026

Systematic Evaluation of Atmospheric Forcing, Surface Datasets, and Mesh Effects on Kilometer-Scale Land Surface and River Modeling

Earth system models are advancing toward kilometer-scale resolution to capture local climate impacts and extremes. High-resolution land and river modeling depends on multiple factors, including mesh, surface datasets, and atmospheric forcing, but their relative effects at kilometer scales remain unquantified. We evaluated five Energy Exascale Earth System Model land and river configurations over the Mid-Atlantic region using two mesh (1/8° structured versus variable-resolution unstructured mesh), two surface datasets (default versus newly developed), and three atmospheric forcings (NLDAS2, MSWX, GSWP). Evaluation against satellite, reanalysis, and in situ benchmarks across water, energy, and carbon cycles quantifies how these factors affect model performance. Forcing selection produces the largest bias reductions (12-99% across variables), followed by surface datasets (7-75%) and mesh (up to 21%). Forcing effects vary by variable, with MSWX reducing biases for snow water equivalent, evapotranspiration, albedo, temperature, and gross primary productivity, GSWP for snow cover and runoff, and NLDAS for soil moisture and streamflow. The use of newly developed surface datasets improves gross primary productivity (58% bias reduction) and evapotranspiration but increase soil moisture and albedo biases due to current modeling limitations. Variable-resolution unstructured mesh improves the simulation of small-basin streamflow through better capturing drainage networks, though mesh minimally affects other land variables. These findings provide important guidance for high-resolution modeling development and actionable science.

Land and River modeling↗
DOE OSTI2019

Modeling reactivity insertion experiments of TRISO particles in NSRR using BISON

This research presents BISON simulations of stress, temperature, and failure probability of tristructural isotropic (TRISO) fuel particles subjected to transient power pulse conditions in the Nuclear Safety Research Reactor (NSRR). We report that by modifying the default elastic properties of the PyC and the UO 2 coefficient of thermal expansion correlation, BISON was found to produce suitable agreement with the observed and independently simulated results when appropriate shape and scale Weibull parameters for SiC failure were chosen. The Weibull parameter effects were also explored within the range of SiC failure and were applied using experimental data from hemispherical crush testing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

In-situ strain behavior and BISON simulations of Zircaloy cladding subjected to temperature cycling separate-effects tests in a steam environment

Understanding fuel system performance during anticipated transients without scram (ATWSs) in boiling water reactors (BWRs) is necessary for refining current and future safety limits. High-fidelity material models and simulations are fundamental to rigorous assessment of zirconium-based cladding performance. However, experimental thermomechanical data during simulated ATWSs to validate these modes are limited. To provide relevant in-situ data, Zircaloy-4 cladding was subjected to cyclic heating in a steam environment to simulate an out-of-pile BWR ATWS. Digital image correlation was used to capture the cladding strain behavior in-situ for comparison against simulations using the BISON finite element code. Conventional high-temperature models were compared using multiple schemes to gain a better understanding of the applicability of three BISON models to BWR ATWS: (1) the default combination of creep models in BISON, (2) the high-temperature Erbacher model alone, and (3) the low-temperature Limback-Andersson model alone. The cases run with the Limback-Andersson model alone produced the lowest root mean square error (RMSE). The lowest RMSE for the Limback-Andersson model alone was 0.659%, and the highest RMSE reported was 4.22%. A data gap within the model in the temperature regime of interest was also identified, and to account for this gap, the current model in BISON is linearly interpolated between two separate datasets. In conclusion, this evaluation highlights the need to either develop a new model or to improve the existing model to capture transient creep effects resulting from a cyclic temperature transient.

Anticipated transient without SCRAM↗
DOE OSTI2020

A discrete integral transform for rapid spectral synthesis

Accurate synthetic spectra that rely on large Line-By-Line (LBL)-databases are used in a wide range of applications such as high temperature combustion, atmospheric re-entry, planetary surveillance and laboratory plasmas. Conventionally synthetic spectra are calculated by computing a lineshape for every spectral line in the database and adding those together, which may take multiple hours for large databases. In this paper we propose a new approach for spectral synthesis based on an integral transform: the synthetic spectrum is calculated as the integral over the product of a Voigt profile and a newly proposed three-dimensional “lineshape distribution function”, which is a function of spectral position and Gaussian- & Lorentzian width coordinates. A fast discrete version of this transform based on the Fast Fourier Transform (FFT) is proposed, which improves performance compared to the conventional approach by several orders of magnitude while maintaining accuracy. Strategies that minimize the discretization error are discussed. A Python implementation of the method is compared against state-of-the-art spectral code RADIS, and is since adopted as RADIS's default synthesis method. The synthesis of a benchmark CO2 spectrum consisting of 1.8 M spectral lines and 200k spectral points took only 3.1 s using the proposed method (1011 lines × spectral points/s), a factor ~300 improvement over the state-of-the-art, with the relative improvement generally increasing for higher number of lines and/or number of spectral points. Finally, an experimental GPU-implementation of the method was also benchmarked, which demonstrated another 2~3 orders performance increase, achieving up to 5 ∙ 10 14 lines × spectral points/s.

42 ENGINEERING↗
DOE OSTI2021

Heterogeneity in own-price residential customer demand elasticities for electricity under time-of-use rates: Evidence from a randomized-control trial in the United States

Regulators, policymakers, and stakeholders in several states have raised concerns about the price elasticity of residential customers’ electricity demand, especially as related to different customer subpopulations, management of critical end-uses, and enrollment approaches. This analysis sought to quantify the diversity of residential customer price elasticity in a time-of-use rate across these different dimensions using data generated from a utility pricing experiment. Finally, customers were found to be more elastic during the peak period of critical peak days, who were predicted to own and use air conditioning, and who volunteered for time-of-use (TOU) rates (but those defaulted on were 25% as elastic).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Simulation study for particle identification with the dRICH of the ePIC experiment at the EIC

The dual-radiator Imaging Cherenkov detector (dRICH), employing an aerogel and a gas radiator, is a key component of the forward particle identification system for the ePIC experiment at the Electron-Ion Collider (EIC). This study evaluates the dRICH performance using Geant4 simulations in the context of the global ePIC simulation stack, focusing on the optimization of the aerogel radiator and the impact of sensor noise. We compare two aerogel configurations: the initial design (n = 1.019) and the current default (n = 1.026). The latter, characterized by improved optical properties and a higher refractive index, demonstrates enhanced π/K separation at high momenta, effectively extending the operational overlap with the C 2 F 6 gas radiator (n = 1.00076 at 25 °C, as implemented in the simulation software). Additionally, the study investigates the impact of Silicon Photomultiplier (SiPM) dark noise, showing that a 300 kHz noise rate per 3mm x 3mm channel leads to a moderate reduction (approximately 1.5 GeV/c) in the 3σ separation threshold. These results validate the current dRICH design and quantify the purity levels achievable for both radiators under expected experimental conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Automation and optimization of stopping and range of ions in matter simulation runtime

Prior to every ion implantation experiment a simulation of the ion range and other relevant parameters is performed using Monte-Carlo based codes. Although increasing computing power has improved the speed of these calculations, the demands on Monte-Carlo codes are also increasing, requiring evaluation of the optimal number of simulations while ensuring accuracy within threshold bounds. We evaluate the “Stopping and Range of Ions in Matter” (SRIM) code due to its widespread usage. We show how dividing simulations into multiple parallel simulations with different random seeds can lead to calculation speedup and find lower bounds for the required number of ion traces simulated based on an exemplar system of a Ga focused ion beam and a high energy C beam as used in high linear energy transfer testing. Here our results indicate simulations can yield results within the underlying data accuracy of SRIM at 10X and 100X shorter simulation time than the SRIM default values.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Excitation function of 54 Fe(p, α ) 51 Mn from 9.5 MeV to 18 MeV

Excitation function of the 54 Fe(p,α) 51 Mn reaction was measured from 9.5 to 18 MeV $E_{0,p^+}$ by activating a foil stack of 54 Fe electrodeposited on copper substrates. Residual radionuclides were quantified by HPGe gamma ray spectrometry. Both 51 Mn ($t_{1/2}$ = 46.2 min, $\langle E_{β^+}\rangle$=963.7keV, $I_{β^+}$ = 97%; $E_γ$ = 749.1keV, $I_γ$ = 0.265%) and its radioactive daughter, 51 Cr ($t_{1/2}$ = 27.704d, $E_γ$ = 320.1 keV, $I_γ$ = 9.91%), were used to indirectly quantify formation of 51 Mn. Results agree within uncertainty to the only other measurement in literature and predictions of default TALYS theoretical code. Final relative uncertainties are within ±12%.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Negative fluxes and cell-miss errors in the random ray method

The random ray method is a recently developed stochastic method for solving neutral particle transport problems based on the method of characteristics. Perhaps surprisingly for a characteristics-based method using flat sources, we note that the random ray method can produce negative fluxes which may be numerically troublesome in several situations. These occur most severely in fixed source problems where the source is in a region with a small cross section. Additionally, we briefly discuss another source of bias which can occur in similar situations, namely a ray missing a mesh with a strong source and small cross section, resulting in the entirety of the source being unphysically deposited locally. This paper describes the mechanism by which negative fluxes may occur and several different methods to mitigate their effects. These fixes are tested on an eigenvalue problem, a ‘fusion-like’ shielding problem, and a shielding problem featuring an adjoint calculation. Even when extremely coarse random ray quadratures are used such that 20%–30% of cells are missed during a given iteration, use of the preferred fix technique ensures local flux tally errors remain trivial (below 1%). The preferred fix is now the default option in SCONE and OpenMC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Clear-sky detection for PV degradation analysis using multiple regression

A method is presented to detect clear-sky periods for plane-of-array irradiance time-averaged data that is based on the algorithm originally described by Reno and Hansen. Here we show this new method improves the state-of-the-art by providing accurate detection at longer data averaging intervals. Moreover, our new method detects clear periods in plane-of-array data, which is novel. The new method is developed by applying a Design of Experiment approach to optimize the parameters used in the Reno method, and Monte Carlo simulations are used to understand the robustness of the found parameters. Clear-sky detection accuracy is compared among four methods: the Reno method, the default clear-sky filter in RdTools, the Ellis method, and the method outlined in this work, using a hand-labeled two-year data set of 1-min plane-of-array irradiance for a fixed tilt system. The RdTools clear-sky filter is marred by excessive false positives. The other methods all perform well at 1-min data intervals; the method developed here provides more accurate detection at longer data averaging intervals. We show that the parameters are directly linked to the data frequency in the hope that these input variables may not have to be optimized for every data frequency and location. However, only a single fixed system in one location was carefully examined. Finally, we illustrate how accurate determination of clear-sky conditions helps to eliminate data noise and bias in the assessment of long-term performance of PV plants.

14 SOLAR ENERGY↗
DOE OSTI2020

CU-BENs: A structural modeling finite element library

The present work discusses capabilities within the finite element library CU-BENs. CU-BENs focuses on applying the finite element method to structural mechanics problems encountered within the context of inverse problems and partitioned fluid–structure interaction; thus element formulations are primarily of a structural type — truss, frame, and triangular discrete Kirchhoff theory shells. CU-BENs defaults to the skyline sparse storage scheme for the system matrix, but also supports other storage schemes when using external libraries such as LAPACK and UMFPACK. CU-BENs includes built-in nonlinear solution strategies, such as the Newton Raphson method and modified spherical arc length method, that are available within static analyses as well within the context of transient dynamic analyses involving a generalized-α implementation of the Newmark implicit time integration scheme.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Resilient NdFeB magnet recycling under the impacts of COVID-19 pandemic: Stochastic programming and Benders decomposition

Neodymium-iron-boron (NdFeB) magnets are the most powerful magnets per unit volume sold in the commercial market. Despite the increasing demand for clean energy applications such as electric vehicles and wind turbines, disruptive events including the COVID-19 pandemic have caused significant uncertainties in the supply and demand for NdFeB magnets. Therefore, this study aims to alleviate the risk of supply shortage for NdFeB magnets and the containing critical materials, rare-earth elements (REEs), through the development of a resilient reverse supply chain and logistics network design. We develop scenarios to model the unique impact of the COVID-19 pandemic on the proposed business, incorporating both disruption intensity and recovery rate. We formulate a chance-constrained two-stage stochastic programming model to maximize the profit while guaranteeing the network resiliency against disruption risks. To solve the problem in large-scale instances, we develop an efficient Benders decomposition algorithm that reduces the computational time by 98.5% on average compared to the default CPLEX algorithm. When applied to the United States, the model suggests the optimal facility locations, processing capacities, inventory levels, and material flows for NdFeB magnet recyclers that could meet 99.7% of the demand. To the best of our knowledge, this study is the first to incorporate the impacts of the COVID-19 pandemic to design a resilient NdFeB magnet recycling supply chain and logistics network, leveraging risk-averse stochastic programming.

42 ENGINEERING↗
DOE OSTI2021

Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study

The unsaturated hexathia-18-crown-6 (UHT18C6) molecule was investigated for the extraction of Hg(II) in HCl and HNO3 media. This extractant can be directly compared to the recently studied saturated hexathia-18-crown-6 (HT18C6). The default conformation of the S lone pairs in UHT18C6 is endodentate, where the pocket of the charge density, according to the crystal structures, is oriented toward the center of the ring, which should allow better extraction for Hg(II) compared to the exodentate HT18C6. Batch study experiments showed that Hg(II) had better extraction at low acid molarity (ca. 99% in HCl and ca. 95% in HNO 3 ), while almost no extraction was observed above 0.4 M HCl and 4 M HNO 3 (<5%). Speciation studies were conducted with the goal of delineating a plausible extraction mechanism. Density functional theory calculations including relativistic effects were carried out on both Hg(II)-encapsulated HT18C6 and UHT18C6 complexes to shed light on the binding strength and the nature of bonding. Our calculations offer insights into the extraction mechanism. In addition to Hg(II), calculations were performed on the hypothetical divalent Cn(II) ion, and showed that HT18C6 and UHT18C6 could extract Cn(II). Finally, the extraction kinetics were explored to assess whether this crown can extract the short-lived Cn(II) species in a future online experiment.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗