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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Confirmation of PNNL Quantitative Infrared Cross-Sections for Isobutane

The Pacific Northwest National Laboratory (PNNL) gas-phase database is a compilation of quantitative experimental (5, 25, 50 °C) infrared spectra of ca. 500 molecules, designed for in situ, standoff or remote sensing of gases and vapors at or near atmospheric pressure. The data are characterized by calibration on both the wavenumber and intensity axes. Recent papers have called into question the PNNL intensity values for isobutane, (2-methylpropane, HC(CH 3 ) 3 ) suggesting discrepancies of 30 to 40%. In this study we re-measure and re-examine the intensity values of isobutane using both similar and alternate methods to those used to generate the original PNNL database spectra. Here, indirect confirmation from literature data of homologous molecules and direct confirmation from new results confirm that for many band integrals across the isobutane spectrum, the original PNNL data are indeed accurate to within the reported 3% experimental uncertainty.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Using a Large Language Model as a Building Block to Generate Usable Validation and Verification Suite for OpenMP

In the HPC area, both hardware and software move quickly. Often new hardware is developed and deployed, the corresponding software stack, including compilers and other tools, are under active development while leading edge software developers are working to port and tune their applications, all at the same time. While the software ecosystem is in flux, one of the key challenges for users is obtaining insight into the state of implementation of key features in the programming languages and models their applications are using – whether they have been implemented, and whether the implementation conforms to the specification, especially for newly implemented features (less tested by widespread use). OpenMP is one of the most prominent shared memory programming models used for on-node programming in HPC. With the shift towards accelerators (such as GPUs and FPGAs) and heterogeneous programming OpenMP features are getting more complex. It is natural to ask whether generative AI approaches, and large language models (LLMs) in particular, can help in producing validation and verification test suites to allow users better and faster insights into the availability and correctness of OpenMP features of interest. In this work, we explore the use of ChatGPT-4 to generate a suite of tests for OpenMP features. We have chosen a set of directives and clauses, a total of 78 combinations, which first appeared in OpenMP 3.0 (released in May 2008) but are also relevant for accelerators. We prompted ChatGPT to generate tests in the C and Fortran languages, for both host (CPU) and device (accelerator). On the Summit super-computer using the GNU implementation, we found that, of the 78 generated tests 67 C tests and 43 Fortran tests compiled successfully and fewer than those executed to completion. On further analysis we show that not all generated tests are valid. We document the process, results, and provide detailed analysis regarding the quality of tests generated. With the aim of providing input to a production quality validation and verification suite, we manually implement the corrections required to make the tests valid according to the current OpenMP specification. We quantify this effort as small, medium, or large, and record the lines of code changed to correct the invalid tests. With the corrected tests we validate recent implementations from HPE, AMD, and GNU on the Frontier supercomputer. Our experiment and subsequent analysis show that although LLMs are capable of producing HPC specific codes, they are limited by their understanding of the deeper semantics and restrictions of programming models such as OpenMP. Unsurprisingly more commonly used features have better support, while some OpenMP 3.0 directives such as sections and tasking are not universally supported on accelerators. We demonstrate that successful compilation and execution to completion are inadequate metrics for evaluating generated code and that, at this time, commodity LLMs require expert intervention for code verification. This points to gaps in the training data that is currently available for HPC. We demonstrate that with "small" effort 37% of generated invalid C tests and 63% of generated invalid Fortran tests could be corrected. This improves productivity of test generation as we circumvent writing from scratch and the common programming errors associated with it.

Pophale, Swaroop [ORNL] (ORCID:0000000185446367)↗
DOE OSTI2025

Basin-Scale Structural Features Database

The Basin-Scale Structural Features database provides spatial datasets of faults, fractures, folds, and earthquakes compiled from public, authoritative sources (e.g., U.S. Geological Survey and State Geological Surveys) and aggregated into derivative forms to support subsurface assessments. Recognizing that characterizing basin-scale structural features requires interpreting data that are often ambiguous or lack key information, the source data were evaluated using a knowledge-data framework and geospatial fuzzy logic method (Justman et al., 2020) to represent both measured (observed) and predicted (inferred or potential) structural features as derivative datasets. This workflow employs conceptual models for known structural features and predicted structural features, incorporating geospatial data to estimate potential, even with limited data. The aim is to aid and support an understanding of basin-scale features and identify potential gaps in data and knowledge. As of 4/30/2025, the database includes resources for nine sedimentary basins: Appalachian, Denver, U.S. Gulf Coast, Illinois, Michigan, Permian, Sacramento, San Joquin and Williston. The database is organized by basin and then data category: 1) Faults, fractures, folds, 2) Earthquakes, 3) Topographic, 4) Structural contours and isopachs, 5) Geophysical, and 6) Structural feature density assessment maps.

basin scale↗
DOE OSTI2022

Near-Term Reliability and Resilience (NTRR) (Final Report)

The Near-Term Reliability and Resiliency (NTRR) was awarded in December 2020 as an inter-lab project to examine the reliability and resilience of the electricity grid and natural gas transportation availability. The project builds on studies conducted by The North American Electric Reliability Corporation (NERC), the U.S. Department of Energy (DOE), and other non-governmental research and operational focused on reliability and resilience analyses challenges. The research was conceived to address near-term scenarios (within 10 years), when many local and regional policy transitions could begin to impact grid reliability, resilience, and supporting infrastructure availability. To integrate the natural gas interdependency, the team began with the generating capacity and demand projections from the 2020 NERC Long-Term Reliability Assessment and the Bulk Electric System (BES) transmission topologies defined in the Western Electricity Coordinating Council (WECC) Anchor Data Set, Eastern Interconnection Reliability Assessment Group Multi-Regional Modeling Working Group (ERAG/MMWG) Data Set, the team calculated baseline regional power sector gas demands from present electricity delivery year through the end of delivery year 2030/31 by applying security constrained economic dispatch. This demand was compiled along with demand projections for regional residential, commercial, and industrial natural gas demands from the most recent Energy Information Administration (EIA) Annual Energy Outlook Reference Case into Deloitte’s MarketBuilder® North American Gas Model. Through the application of these demands, MarketBuilder® was projected the topology of natural gas flows in the natural gas pipeline network across the interconnected North American system along with regional natural gas prices that may be seen by market participants in future years Additionally, contingencies and sensitivities focused on the built models of the Eastern Interconnection (EI) and Western Interconnection (WI). They address challenges from the following with the outcomes being an identification of performance under the extreme conditions and an identification of potential grid weaknesses that should be addressed to mitigate the reduced performance and improve the resilience and reliability of the specific regions as well as the National Grid: • Weather events including extreme heat, extreme cold, high wind, no wind, wind and solar forecasting errors, and wildfires. • Gas availability, factoring in supply disruption (contractual and physical), seasonal availability constraints, and infrastructure limitations; and • Transmission availability and congestion.

03 NATURAL GAS↗
DOE OSTI2025

Development and Preliminary Analysis of a U.S. Geothermal Heat Pump Installation Database

This paper seeks to addresses the significant gap in the literature regarding the installation and adoption of geothermal heat pump (GHP) systems in the United States. While the "2021 U.S. Geothermal Power Production and District Heating Market Report" published by the National Renewable Energy Laboratory (NREL) focused on direct-use geothermal district heating systems, it did not include an analysis of GHP installations (Robins et al. 2021). To bridge this gap, NREL has compiled a novel database currently containing 70,470 records of GHP installations, primarily sourced from state well permits and small-scale studies. Our methodology emphasizes the collection, cleaning, and standardization of data, addressing challenges such as inconsistent reporting formats and privacy concerns. Despite limitations in data on capacity, costs, and performance, our preliminary geospatial analysis reveals insights into the distribution of GHP systems across urban and rural areas and climate zones. The paper highlights the importance of publicly accessible data for advancing GHP technology adoption with a discussion of existing data sources and their limitations, advocating for improved collaboration between NREL and industry stakeholders.

data collection↗
DOE OSTI2026

2017 National Household Travel Survey—Georgia Add-On

The National Household Travel Survey (NHTS) ran from April 19, 2016, through April 25, 2017. It collected data on the demographic and socioeconomic composition of households, as well as detailed information on travel behavior nationwide. State transportation departments and metropolitan planning agencies had the opportunity to purchase extra household samples as part of the NHTS add-on program. These additional samples, along with national samples collected in the add-on areas, are compiled for use in transportation planning, forecasting, and research. The Georgia Department of Transportation participated in the NHTS add-on program and received a total of 8,631 household samples in Georgia. (The total number of household samples nationwide is 129,112.)

1Hz data↗
DOE OSTI2026

2017 National Household Travel Survey—Indian Nations Council of Governments (Oklahoma) Add-On

The National Household Travel Survey (NHTS) ran from April 19, 2016, through April 25, 2017. It collected data on the demographic and socioeconomic composition of households, as well as detailed information on travel behavior nationwide. State transportation departments and metropolitan planning agencies had the opportunity to purchase extra household samples as part of the NHTS add-on program. These additional samples, along with national samples collected in the add-on areas, are compiled for use in transportation planning, forecasting, and research. The Indian Nations Council of Governments participated in the NHTS add-on program and received a total of 1,049 household samples in Oklahoma. (The total number of household samples nationwide is 129,112.)

1Hz data↗
DOE OSTI2023

Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods

We present a comprehensive, in silico-based discovery approach to identifying novel liquid organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum chemical calculations. We screened over 160 billion molecules from ZINC15 and GDB-17 chemical databases for structural similarity to known LOHCs and employed a data-driven selection criterion connecting molecular features with dehydrogenation enthalpy. This scoring criterion effectively predicts dehydrogenation enthalpies from SMILES strings, streamlining the LOHC screening process. After rigorous screening and down-selection, we compiled a database of 3000 dehydrogenation reactions for the most promising LOHC candidates, setting the stage for future selection based on kinetics and catalysis. This work demonstrates the significant impact of integrating quantum chemistry and cheminformatics in materials discovery, accelerating the selection process while reducing experimental efforts and time. By proposing new molecules as prospective LOHC candidates, our study provides a valuable resource for researchers and engineers in the development of advanced LOHC systems and showcases a successful approach for high-throughput discovery, contributing to more efficient and sustainable energy storage solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

AEGIS (Air Emissions Grouped by Industrial Sectors) [SWR-24-49]

AEGIS is a robust framework designed to build and compile emissions inventories for various industrial sectors. It integrates multiple emissions databases provided by the USEPA – including GHGRP, NEI, and TRI – and leverages the STEWI and STEWICOMBO tools to retrieve, merge, and process data. The framework produces facility- and process-level inventories, identifies discrepancies (e.g., NAICS or FRS mismatches), and performs exploratory analysis including emission concentration calculations and visualization.

Atnoorkar, Swaroop↗
DOE OSTI2022

Solar and Storage Techno-Economic Analysis Tutorial for the IEEE Photovoltaic Specialist Conference (PVSC)

This tutorial will highlight the most recent efforts from the National Renewable Energy Laboratory (NREL) to track solar photovoltaic (PV) technology trends and manufacturing costs, project levelized cost of electricity (LCOE), and project levelized cost of solar plus storage (LCOSS) for systems across the globe. We will begin with an overview of the global PV supply chain and 2021 benchmark input data for NREL's crystalline silicon (c-Si) and thin film PV module manufacturing cost models. The framework that we follow and will review during this tutorial provides a methodology to prepare bottom-up manufacturing cost models including the items within the U.S. Generally Accepted Accounting Principles (GAAP) and the International Financial Reporting Standards (IFRS). For the polysilicon, wafer, cell conversion, and module assembly steps of the c-Si supply chain, and for thin film modules, we will review input data and methods useful for calculating the costs of goods sold (COGS); research and development (R&D) expenses; and sales, general, and business administration (S, G, &A) expenses. This 2021 benchmark analysis is compiled for state-of-the-art c-Si and thin film module manufacturing. We will also review methods for our 2021 system benchmark costs calculations and LCOE technoeconomic analysis of PV systems and solar plus storage systems. Next generation technologies that lower PV manufacturing and installation costs, reduce operations and maintenance (O&M) expenses, and improve system energy yield will also be highlighted. Techniques for comparing LCOE performance will also be reviewed. We look forward to sharing NREL's extensive work in these areas and discussing ideas for future directions.

cost models↗
DOE OSTI2025

A Synthesis Methodology for Intelligent Memory Interfaces in Accelerator Systems

Domain-specific systems improve the performance of a specific set of applications compared to general-purpose processing systems by deploying custom hardware accelerators. These hardware accelerators are generated using high-level synthesis (HLS) tools. The HLS tools enable a comprehensive design space exploration to optimize the compute performance of the generated accelerators. However, they often ignore the challenges of implementing the accelerators in a system-on-chip, particularly how the accelerators access memory. Our work introduces a buffering system design that improves accelerators' memory accesses by intelligently employing burst transactions to prefetch useful data from external memory to on-chip local buffers. Our design is dynamic, parametric, and transparent to the accelerators generated by HLS tools. We derive the buffering system parameters using appropriate compiler-based analysis passes and memory channel latency constraints. The proposed buffering system design results in, on average, 8.8x performance improvements while lowering memory channel utilization on average by 53.2% for a set of PolyBench kernels.

Limaye, Ankur M. (ORCID:0000000194062584)↗
DOE OSTI2026

2017 National Household Travel Survey—Iowa Add-On

The National Household Travel Survey (NHTS) ran from April 19, 2016, through April 25, 2017. It collected data on the demographic and socioeconomic composition of households, as well as detailed information on travel behavior nationwide. State transportation departments and metropolitan planning agencies had the opportunity to purchase extra household samples as part of the NHTS add-on program. These additional samples, along with national samples collected in the add-on areas, are compiled for use in transportation planning, forecasting, and research. The Des Moines Area Metropolitan Planning Organization participated in the NHTS add-on program and received a total of 1,293 household samples in Iowa. (The total number of household samples nationwide is 129,112.)

1Hz data↗
DOE OSTI2024

Solar Photovoltaic and Storage Supply Chains and Technology and Market Opportunities

This talk will highlight the most recent efforts from the National Renewable Energy Laboratory (NREL) to track solar photovoltaic (PV) and storage supply and demand in the United States and globally, as well as bottom-up calculations of manufacturing costs for facilities across the globe. We will begin with an overview of the global solar PV supply chain and 2022 benchmark input data used for NREL's bottom-up crystalline silicon (c-Si) and thin film PV module manufacturing cost models. For the polysilicon, wafer, cell conversion, and module assembly steps of the c-Si supply chain, and for thin film modules, we will review the industry-collected input data and methods used for calculating the costs of goods sold (COGS); research and development (R&D) expenses; and sales, general, and business administration (S, G, and A) expenses. This 2022 benchmark analysis is compiled for state-of-the-art c-Si and thin film PV module manufacturing in several countries and regions; and will also include a quantified summary of the impacts of the manufacturing incentives and tax credits that are available for solar manufacturing and installations within the United States. Next generation technologies that lower PV manufacturing and installation costs, reduce operations and maintenance (O&M) expenses, and improve system energy yield will also be highlighted. We will conclude with projections of solar market penetration to 2050 from NREL's Solar Futures Study and Annual Technology Baseline (ATB) model, which includes solar coupled with lower-cost storage scenarios as well as the range of future cost scenarios for other power generation sources. We look forward to sharing NREL's extensive work in these areas and discussing ideas for future directions.

economics↗
DOE OSTI2023

HPC-driven computational reproducibility in numerical relativity codes: a use case study with IllinoisGRMHD

Abstract Reproducibility of results is a cornerstone of the scientific method. Scientific computing encounters two challenges when aiming for this goal. Firstly, reproducibility should not depend on details of the runtime environment, such as the compiler version or computing environment, so results are verifiable by third-parties. Secondly, different versions of software code executed in the same runtime environment should produceconsistent numerical results for physical quantities. In this manuscript, we test the feasibility of reproducing scientific results obtained using theIllinoisGRMHDcode that is part of an open-source community software for simulation in relativistic astrophysics, theEinstein Toolkit. We verify that numerical results of simulating a single isolated neutron star withIllinoisGRMHDcan be reproduced, and compare them to results reported by the code authors in 2015. We use two different supercomputers: Expanse at SDSC, and Stampede2 at TACC. By compiling the source code archived along with the paper on both Expanse and Stampede2, we find thatIllinoisGRMHDreproduces results published in its announcement paper up to errors comparable to round-off level changes in initial data parameters. We also verify that a current version ofIllinoisGRMHDreproduces these results once we account for bug fixes which have occurred since the original publication.

Astronomy & Astrophysics↗
DOE OSTI2024

ATLAS Data Analysis using a Parallel Workflow on Distributed Cloud-based Services with GPUs

A new type of parallel workflow is developed for the ATLAS experiment at the Large Hadron Collider, that makes use of distributed computing combined with a cloud-based infrastructure. This has been developed for a specific type of analysis using ATLAS data, one popularly referred to as Simulation-Based Inference (SBI). The JAX library is used for the parts of the workflow to compute gradients as well as accelerate program execution using just-in-time compilation, which becomes essential in a full SBI analysis and can also offer significant speed-ups in more traditional types of analysis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Changing-look Active Galactic Nuclei from the Dark Energy Spectroscopic Instrument. II. Statistical Properties from the First Data Release

We present the identification of changing-look active galactic nuclei (CL-AGNs) from the Dark Energy Spectroscopic Instrument First Data Release and Sloan Digital Sky Survey Data Release 16 at z ≤ 0.9. To confirm the CL-AGNs, we utilize spectral flux calibration assessment via an [O III ]-based calibration, pseudophotometry examination, and visual inspection. This rigorous selection process allows us to compile a statistical catalog of 561 CL-AGNs, encompassing 527 Hβ, 149 Hα, and 129 Mg II CL behaviors. In this sample, we find (1) a 283:278 ratio of turn-on to turn-off CL-AGNs. (2) The median Eddington ratio for CL-AGNs in the dim state is approximately λ Edd ∼ 0.01. (3) A strong correlation between the change in the luminosity of the broad emission lines (BELs) and variation in the continuum luminosity, with Mg II and Hβ displaying similar responses during CL phases. (4) The Baldwin–Phillips–Terlevich diagram for CL-AGNs shows no statistical difference from the general AGN catalog. (5) Five CL-AGNs are associated with asymmetrical mid-infrared flares, possibly linked to tidal disruption events. Given the large CL-AGN sample and the stochastic sampling of spectra, we propose that some CL phenomena are inherently due to typical AGN variability during low accretion rates, particularly for CL phenomenon only occurring on one BEL. Finally, we introduce a monotonically dimming CL phase for objects characterized by a gradual decline over decades in the light curve and the complete disappearance of entire BELs in faint spectra, indicative of a real transition in the accretion disk.

accretion↗
DOE OSTI2025

Changing-look Active Galactic Nuclei from the Dark Energy Spectroscopic Instrument. II. Statistical Properties from the First Data Release

We present the identification of changing-look active galactic nuclei (CL-AGNs) from the Dark Energy Spectroscopic Instrument First Data Release and Sloan Digital Sky Survey Data Release 16 at z≤ 0.9. To confirm the CL-AGNs, we utilize spectral flux calibration assessment via an [O iii]-based calibration, pseudophotometry examination, and visual inspection. This rigorous selection process allows us to compile a statistical catalog of 561 CL-AGNs, encompassing 527 Hβ, 149 Hα, and 129 Mg ii CL behaviors. In this sample, we find (1) a 283:278 ratio of turn-on to turn-off CL-AGNs. (2) The median Eddington ratio for CL-AGNs in the dim state is approximately λ$_{Edd}$ ∼ 0.01. (3) A strong correlation between the change in the luminosity of the broad emission lines (BELs) and variation in the continuum luminosity, with Mg ii and Hβ displaying similar responses during CL phases. (4) The Baldwin–Phillips–Terlevich diagram for CL-AGNs shows no statistical difference from the general AGN catalog. (5) Five CL-AGNs are associated with asymmetrical mid-infrared flares, possibly linked to tidal disruption events. Given the large CL-AGN sample and the stochastic sampling of spectra, we propose that some CL phenomena are inherently due to typical AGN variability during low accretion rates, particularly for CL phenomenon only occurring on one BEL. Finally, we introduce a monotonically dimming CL phase for objects characterized by a gradual decline over decades in the light curve and the complete disappearance of entire BELs in faint spectra, indicative of a real transition in the accretion disk.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Combining field and remote sensing data to estimate forest canopy damage and recovery following tropical cyclones across tropical regions

Abstract As tropical forests cycle the most water and carbon, it is crucial to understand the short- and long-term effects of intensifying cyclones on these ecosystems. Soil nutrient status has been shown to moderate forest cyclone responses using field litterfall measurements, but litterfall is one of the multiple cyclone impact metrtics, which may or may not be correlated with one another or with site nutrients. We used remotely sensed vegetation indices to quantify immediate damage and two-year recovery for 42 cases across nine tropical forests in Hawaii, Puerto Rico, Mexico, Australia, and Taiwan affected by 12 cyclones between 2004 and 2017. We tested whether changes in leaf area index (LAI) and enhanced vegetation index (EVI) correlated with changes in litterfall observations and how changes varied with total soil phosphorus (P) concentrations across regions. We compared cyclone-induced changes and recovery of LAI and EVI to litterfall observations compiled in a pantropical meta-analysis. We found large variation in changes in LAI and EVI across forests, with the greatest reductions in LAI (−77%) and EVI (−77%) in Mexico (Jalisco) and Puerto Rico, respectively. LAI ( r = −0.52) and EVI ( r = −0.60) changes correlated with those in litterfall across cases. Post-cyclone data showed recovery of LAI by four months, EVI by two months, and litterfall by ten months. We detected larger changes in LAI and EVI in forests with higher soil P, but these relationships were not significant when accounting for cyclone and site as random effects. Principal component analyses indicated a regional clustering of cases related to their contrasting cyclone regimes, with the frequency and intensity of cyclone events negatively correlated. Overall, remote sensing observations complement but do not substitute for ground observations that reveal cyclone damage and post-cyclone recovery in tropical forests, and soil phosphorus moderates some but not all metrics of stability in response to cyclones.

Bloom, Dellena E. (ORCID:0000000205981747)↗