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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Designing New Materials for Photovoltaics: Opportunities for Lowering Cost and Increasing Performance through Advanced Material Innovations

Within the framework of IEA PVPS, Task 13 aims to provide support to market actors working to improve the operation, the reliability and the quality of PV components and systems. Operational data from PV systems in different climate zones compiled within the project will help provide the basis for estimates of the current situation regarding PV reliability and performance. The general setting of Task 13 provides a common platform to summarize and report on technical aspects affecting the quality, performance, reliability and lifetime of PV systems in a wide variety of environments and applications. By working together across national boundaries we can all take advantage of research and experience from each member country and combine and integrate this knowledge into valuable summaries of best practices and methods for ensuring PV systems perform at their optimum and continue to provide competitive return on investment. Task 13 has so far managed to create the right framework for the calculations of various parameters that can give an indication of the quality of PV components and systems. The framework is now there and can be used by the industry who has expressed appreciation towards the results included in the high-quality reports. The IEA PVPS countries participating in Task 13 are Australia, Austria, Belgium, Canada, Chile, China, Denmark, Finland, France, Germany, Israel, Italy, Japan, the Netherlands, Norway, Spain, Sweden, Switzerland, Thailand, and the United States of America.

14 SOLAR ENERGY↗
DOE OSTI2025

Defining criteria for broadly neutralizing HIV antibodies

Over the course of a few years, a small percentage of individuals with HIV-1 develop broadly neutralizing antibodies (bnAbs) capable of neutralizing diverse viruses. Although hundreds of antibodies with neutralizing activity against heterologous viruses have been referred to as bnAbs, there is no universally accepted numerical definition of a bnAb. Here, we will review important elements of HIV neutralizing antibodies and proposed definitions of bnAbs, as well as introduce a web-based tool, CAByN (Choose Antibodies by Neutralization), allowing users to identify antibodies meeting their numerical definitions of a bnAb from data in the Los Alamos HIV Databases CATNAP (Compile, Analyze and Tally NAb Panels) antibody neutralization database. Biological findings from use of CAByN are also presented here, including differential neutralizing activity for certain antibodies across viral clades, and identification of antibodies with suspected incomplete neutralization. Website address: http://hiv.lanl.gov/content/sequence/CABYN/CABYN.html.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Alabama Carbon Storage: Data Sharing and Engagement (Final Report)

This report is the final technical report on Alabama Carbon Storage: Data Sharing Engagement (ACS:DSE) project activities. The goals of the ACS:DSE project are to compile geologic, geophysical, infrastructure, and other relevant CCUS datasets for the study area and develop a geologic model of the study area; develop an online platform to serve data to stakeholders; engage with the public, students, and industry to educate them about CCUS and the data platform; and ensure energy and environmental justice is central to all aspects of the project. Datasets compiled and expanded include formation depths and elevations, digital geophysical well logs, reservoir properties, geologic structures, and geologic models. The geologic data were used to create a three-dimensional geologic model, structure grids, structure contour maps, and fault trace maps. In addition to downloadable datasets, links to CCUS relevant regulatory agencies (e.g., OGB, U.S. Environmental Protection Agency) and sources for infrastructure and educational information were included on the website Educational materials on CCUS for use by K-12 teachers were produced as part of the ACS:DSE project.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

NbZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2024

TaZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ta and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 80, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10 and between 81 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2025

1000 Soils Pilot Dataset, version 8, May 2025

This record hosts data generated by the 1000 Soils Pilot. Data will be updated as more become available. Please see the most recent data upload for current data. A beta visualization tool is available for some data types at https://shinyproxy.emsl.pnnl.gov/app/1000soils. Please submit any suggestions or comments through the 'contact' tab. We are actively working to improve visualizations and value all feedback. Data completed include: Geochemistry, texture, respiration, and enzyme activities FTICR-MS organic matter chemistry Microbial biomass C and N TOC/TDN of water-extractable OM X-ray computed tomography (derived metrics available here, raw data available upon request) Metagenomes; a variety of data formats are available upon request Soil hydraulic properties Data in progress: LC-MS/MS in development, timeline TBD, inquire for status 1000S_processed_BGC_summary.csv contains all available biogeochemical data; microbial biomass C and N; and TOC/TDN of water-extractable OM; and 1000S_Tomography.xslx contains a summary of data generated via X-ray computed tomography. icr_v2_corems2.csv contains FTICR-MS data processed by CoreMS version 2. These data are merged by formula across instrument runs to enable cross-sample comparisons. Technical replicates are merged by retaining peaks present in 2 out of 3 replicates. 1000Soils_Metadata_Site_Mastersheet_v1.csv contains site information. Soil Hydraulics_corrected_02042025.xlsx contains soil hydraulics information. Readme File_v4.xlsx is the readme file. Please contact the MONet project (monet.emsl@pnnl.gov) or Emily Graham (emily.graham@pnnl.gov) with questions. The following file and all raw data are available upon request: icr_by_mass_for_single_sample_analysis_only.csv contains FTICR-MS data processed by CoreMS and is intended for usage in the calculation of biochemical transformations within samples only. These data are not acceptable for cross-sample comparison of masses because they are from multiple instrument runs. For more information, please see: https://www.emsl.pnnl.gov/monet and https://sc-data.emsl.pnnl.gov/monet Acknowledgment: Soil data were provided by the Molecular Observation Network (MONet) at the Environmental Molecular Sciences Laboratory (https://ror.org/04rc0xn13), a DOE Office of Science user facility sponsored by the Biological and Environmental Research program under Contract No. DE-AC05-76RL01830. The work (proposal: 10.46936/10.25585/60008970) conducted by the U.S. Department of Energy, Joint Genome Institute (https://ror.org/04xm1d337), a DOE Office of Science user facility, is supported by the Office of Science of the U.S. Department of Energy operated under Contract No. DE-AC02-05CH11231. The Molecular Observation Network (MONet) database is an open, FAIR, and publicly available compilation of the molecular and microstructural properties of soil. Data in the MONet open science database can be found at https://sc-data.emsl.pnnl.gov/.

biogeochemistry↗
DOE OSTI2022

Aboveground biomass density models for NASA’s Global Ecosystem Dynamics Investigation (GEDI) lidar mission

NASA's Global Ecosystem Dynamics Investigation (GEDI) is collecting spaceborne full waveform lidar data with a primary science goal of producing accurate estimates of forest aboveground biomass density (AGBD). This paper presents the development of the models used to create GEDI's footprint-level (~25 m) AGBD (GEDI04_A) product, including a description of the datasets used and the procedure for final model selection. The data used to fit our models are from a compilation of globally distributed spatially and temporally coincident field and airborne lidar datasets, whereby we simulated GEDI-like waveforms from airborne lidar to build a calibration database. We used this database to expand the geographic extent of past waveform lidar studies, and divided the globe into four broad strata by Plant Functional Type (PFT) and six geographic regions. GEDI's waveform-to-biomass models take the form of parametric Ordinary Least Squares (OLS) models with simulated Relative Height (RH) metrics as predictor variables. From an exhaustive set of candidate models, we selected the best input predictor variables, and data transformations for each geographic stratum in the GEDI domain to produce a set of comprehensive predictive footprint-level models. We found that model selection frequently favored combinations of RH metrics at the 98th, 90th, 50th, and 10th height above ground-level percentiles (RH98, RH90, RH50, and RH10, respectively), but that inclusion of lower RH metrics (e.g. RH10) did not markedly improve model performance. Second, forced inclusion of RH98 in all models was important and did not degrade model performance, and the best performing models were parsimonious, typically having only 1-3 predictors. Third, stratification by geographic domain (PFT, geographic region) improved model performance in comparison to global models without stratification. Fourth, for the vast majority of strata, the best performing models were fit using square root transformation of field AGBD and/or height metrics. There was considerable variability in model performance across geographic strata, and areas with sparse training data and/or high AGBD values had the poorest performance. These models are used to produce global predictions of AGBD, but will be improved in the future as more and better training data become available.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

The stable isotopes of natural waters at the Marcell Experimental Forest

Here, we present a new data set from the Marcell Experimental Forest (MEF) that compiles water isotope measurements from multiple research catchments, some of which have been studied since the 1960s. The MEF is located in northern Minnesota, USA, and is home to heavily studied and monitored forests, streams, bogs, and fens. Peat-forming systems (bogs and fens) are an important component of the MEF landscape and have a profound impact on the water cycle in these catchments. Within the last decade, analysis of stable isotopes of water (expressed as δD and δ 18 O) has been implemented to characterize the different components of the water budget, and to allow researchers to look at catchment and peatland-specific hydrologic effects in the watershed. This δD and δ 18 O data set of natural waters from MEF catchments is primarily composed of measurements from three peatlands (S1, S2, S6) during an 11-year period. More recently collection and analysis were expanded to also include samples from the Spruce and Peatland Responses Under Changing Environments (SPRUCE) project in the S1 bog, peatlands S3, S4, S5, as well as nearby lakes. We establish a local meteoric water line by analyzing the isotopic composition of precipitation, which fills a void in regional meteoric water lines for Minnesota. Furthermore, we establish baseline isotopic composition for bog outlet streams, bog porewater, aquifer groundwater, overland flow, subsurface stormflow, and snowpack, as well as runoff from the SPRUCE experimental chambers. These data are publicly available and will be expanded upon in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Worldwide C3S CORDEX Grand Ensemble: A Major Contribution to Assess Regional Climate Change in the IPCC AR6 Atlas

The collaboration between the Coordinated Regional Climate Downscaling Experiment (CORDEX) and the Earth System Grid Federation (ESGF) provides open access to an unprecedented ensemble of regional climate model (RCM) simulations, across the 14 CORDEX continental-scale domains, with global coverage. These simulations have been used as a new line of evidence to assess regional climate projections in the latest contribution of the Working Group I (WGI) to the IPCC Sixth Assessment Report (AR6), particularly in the regional chapters and the Atlas. Here, we present the work done in the framework of the Copernicus Climate Change Service (C3S) to assemble a consistent worldwide CORDEX grand ensemble, aligned with the deadlines and activities of IPCC AR6. This work addressed the uneven and heterogeneous availability of CORDEX ESGF data by supporting publication in CORDEX domains with few archived simulations and performing quality control. It also addressed the lack of comprehensive documentation by compiling information from all contributing regional models, allowing for an informed use of data. In addition to presenting the worldwide CORDEX dataset, we assess here its consistency for precipitation and temperature by comparing climate change signals in regions with overlapping CORDEX domains, obtaining overall coincident regional climate change signals. The C3S CORDEX dataset has been used for the assessment of regional climate change in the IPCC AR6 (and for the interactive Atlas) and is available through the Copernicus Climate Data Store (CDS).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A dataset of recorded electricity outages by United States county 2014–2022

In this Data Descriptor, we present county-level electricity outage estimates at 15-minute intervals from 2014 to 2022. By 2022 92% of customers in the 50 US States, Washington DC, and Puerto Rico are represented. These data have been produced by the Environment for Analysis of Geo-Located Energy Information (EAGLE-I TM ), a geographic information system and data visualization platform created at Oak Ridge National Laboratory to map the population experiencing electricity outages every 15 minutes at the county level. Although these data do not cover every US customer, they represent the most comprehensive outage information ever compiled for the United States. The rate of coverage increases through time between 2014 and 2022. We present a quantitative Data Quality Index for these data for the years 2018–2022 to demonstrate temporal changes in customer coverage rates by FEMA region and indicators of data collection gaps or other errors.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

ChemComp: A Compilation Framework for Computing with Chemical Reaction Networks

The acceleration of scientific computation, data analytics, and artificial intelligence is driving a surge in computational requirements. Yet, state-of-the-art high-performance computing systems are approaching physical limitations that impede further significant improvements in energy efficiency. As we move towards post-exascale computing systems, innovative approaches are necessary to overcome this barrier in power consumption. Novel analog and hybrid digital-analog architectures hold promise for enhancing energy efficiency by several orders of magnitude. Biochemical computation stands out among the various solutions being explored due to its potential to enable new classes of devices with immense computational capabilities. These devices can capitalize on the inherent efficacy of biological cells in solving optimization problems and are scalable through increasing reaction system size or vessel capacity, potentially satisfying scientific computing's high-performance requirements. Nonetheless, several theoretical and practical limitations persist, including problem formulation and mapping to chemical reaction networks (CRNs) and implementation of actual CRN devices. In this paper, we propose a framework for biochemical computation using systems chemistry. We present the initial components of our approach: an abstract chemical reaction dialect implemented as a multi-level intermediate representation (MLIR) compiler extension and a pathway to represent mathematical problems with CRNs. To showcase the potential of this approach, we emulate a simplified chemical reservoir device. This work lays the groundwork for leveraging chemistry's computing potential in creating energy-efficient, high-performance computing systems tailored to contemporary computational needs.

artificial intelligence↗
DOE OSTI2020

Hydrogen Station Performance Evaluation (Final Report)

This project successfully designed and deployed a custom data acquisition system in 5 hydrogen fueling stations in California. The project also monitored and reported data to NREL on these stations over a 4 year period. These data have contributed to the large amount of information NREL has compiled on the current state of hydrogen fueling technology and infrastructure which has helped guide further R&D and other efficiency improvement efforts throughout the industry.

08 HYDROGEN↗
DOE OSTI2025

Extended dark energy analysis using DESI DR2 BAO measurements

We conduct an extended analysis of dark energy constraints, in support of the findings of the Dark Energy Spectroscopic Instrument (DESI) second data release cosmology key paper, including DESI data, Planck cosmic microwave background observations, and three different supernova compilations. Using a broad range of parametric and nonparametric methods, we explore the dark energy phenomenology and find consistent trends across all approaches, in good agreement with the 𝑤 0⁢ 𝑤 𝑎⁢ CDM (cold dark matter) key paper results. Even with the additional flexibility introduced by nonparametric approaches, such as binning and Gaussian processes, we find that extending Λ⁢ CDM to include a two-parameter 𝑤⁡(𝑧) is sufficient to capture the trends present in the data. Finally, we examine three dark energy classes with distinct dynamics, including quintessence scenarios satisfying 𝑤 ≥ −1, to explore what underlying physics can explain such deviations. The current data indicate a clear preference for models that feature a phantom crossing; although alternatives lacking this feature are disfavored, they cannot yet be ruled out. Our analysis confirms that the evidence for dynamical dark energy, particularly at low redshift (𝑧 ≲ 0.3), is robust and stable under different modeling choices.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

International interlaboratory compilation of trace element concentrations in the CUP-2 uranium ore concentrate standard

Herein, a nuclear forensics investigation involving a uranium ore concentrate relies on accurate and precise analysis of impurities. Analytical data defensibility requires the use of reference materials as part of quality control. This study presents a compilation of trace element concentration results of the CUP-2 Uranium Ore Concentrate Standard measured by 11 different laboratories. The laboratories employed various dissolution methods, analytical preparation methods, and instrumental platforms. The data presented here contain concentrations of 66 impurities with up to 138 individual data points for each impurity. Consensus values have been assigned to each impurity following a statistical analysis of the data set.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Land use and turbine technology influences on wind potential in the United States

As clean energy ambitions have expanded, critically evaluating renewable energy supply has become increasingly important to the energy research community and stakeholders. This study examines the onshore wind resource potential for the conterminous United States and its sensitivity to siting constraints and turbine technology innovation. We compile localized regulatory information and use high-resolution data to present multiple siting regimes covering relatively constrained to unconstrained potentials. Our efforts reveal high sensitivity to these variables and sizable uncertainty in the overall wind energy resource potential. Specifically, we find that siting constraints may shift the total capacity available to commercial wind energy by 2.3–15.1 TW. Furthermore, our results illustrate that technology advancement could require larger setbacks from buildings and infrastructure, reducing the total available capacity potential by 20% relative to estimates using current technology, but that this reduction is largely offset by increased generation such that the net effect on generation is 1%. The observed sensitivity to and uncertainty resulting from the variables we analyze suggest there is value in continued study and development of increasingly sophisticated approaches to characterizing wind resource potential.

14 SOLAR ENERGY↗
DOE OSTI2021

EMISSA (Exploring Millimeter Indicators of Solar-Stellar Activity): I. The initial millimeter–centimeter main-sequence star sample

Due to their wide wavelength coverage across the millimeter to centimeter (mm–cm) range and their increased sensitivity, modern interferometric arrays facilitate observations of the thermal and non-thermal radiation that is emitted from different layers in the outer atmospheres of stars. We study the spectral energy distribution (S obs (ν)) of main-sequence stars based on archival observations in the mm–cm range with the aim to study their atmospheric stratification as a function of stellar type. The main-sequence stars with significant detection in mm bands were identified in the ALMA Science Archive. These data were then complemented with spectral flux data in the extreme ultraviolet to cm range as compiled from various catalogues and observatory archives. We compared the resultant S obs (ν) of each star with a photospheric emission model (S mod (ν)) calculated with the PHOENIX code. The departures of S obs (ν) from S mod (ν) were quantified in terms of a spectral flux excess parameter (ΔS/S mod ) and studied as a function of stellar type. The initial sample consists of 12 main-sequence stars across a broad range of spectral types from A1 to M3.5 and the Sun-as-a-star as reference. The stars with T eff = 3000–7000 K (F–M type) showed a systematically higher S obs (ν) than S mod (ν) in the mm–cm range. Their ΔS/S mod exhibits a monotonic rise with decreasing frequency. The steepness of this rise is higher for cooler stars in the T eff = 3000–7000 K range, although the single fully convective star (T eff ~ 3000 K) in the sample deviates from this trend. Meanwhile, Sobs(ν) of the A-type stars agrees with S mod (ν) within errors. The systematically high ΔS/S mod in F–M stars indicates hotter upper atmospheric layers, that is, a chromosphere and corona in these stars, like for the Sun. The mm–cm ΔS/S mod spectrum offers a way to estimate the efficiency of the heating mechanisms across various outer atmospheric layers in main-sequence stars, and thereby to understand their structure and activity. We emphasise the need for dedicated surveys of main-sequence stars in the mm–cm range.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Development of a Random-Forest Cloud-Regime Classification Model Based on Surface Radiation and Cloud Products

Various methods have been developed to characterize cloud type, otherwise referred to as cloud regime. These include manual sky observations, combining radiative and cloud vertical properties observed from satellite, surface-based remote sensing, and digital processing of sky imagers. While each method has inherent advantages and disadvantages, none of these cloud-typing methods actually includes measurements of surface shortwave or longwave radiative fluxes. Here, a method that relies upon detailed, surface-based radiation and cloud measurements and derived data products to train a random-forest machine-learning cloud classification model is introduced. Measurements from five years of data from the ARM Southern Great Plains site were compiled to train and independently evaluate the model classification performance. A cloud-type accuracy of approximately 80% using the random-forest classifier reveals that the model is well suited to predict climatological cloud properties. Furthermore, an analysis of the cloud-type misclassifications is performed. While physical cloud types may be misreported, the shortwave radiative signatures are similar between misclassified cloud types. From this, we assert that the cloud-regime model has the capacity to successfully differentiate clouds with comparable cloud–radiative interactions. Therefore, we conclude that the model can provide useful cloud-property information for fundamental cloud studies, inform renewable energy studies, and be a tool for numerical model evaluation and parameterization improvement, among many other applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Water Resource Opportunities at Lake Gazivode/Ujmani

The U.S. Department of Energy’s (DOE’s) Pacific Northwest National Laboratory (PNNL) has been tasked by DOE’s Office of International Affairs to assess the use of water resources for power generation needs on Lake Gazivode/Ujmani in Kosovo, and provide recommendations for improved coordination and efficiency. Lake Gazivode/Ujmani is a 15-mile long man-made reservoir that straddles the Serbian-Kosovo border. Lake Gazivode/Ujmani is currently managed without a transboundary cooperation agreement. Kosovo is profoundly dependent on the lake’s waters, which provide one-third of Kosovo’s drinking water and cool two coal plants that provide 95 percent of Kosovo’s energy production. After conducting a scoping visit to Pristina, Kosovo, Lake Gazivode/Ujmani, and Belgrade, Serbia, in October 2020, PNNL staff compiled hydrometeorological, water management operations, and power grid operations data. They analyzed the data and existing literature to provide third-party observations about and recommendations for the use of the lake. Their recommendations aim to promote regional water and energy security.

13 HYDRO ENERGY↗