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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Manuscript Workflows from and Processed Organic Matter Composition of Experimentally Burned Open Air and Muffle Furnace Vegetation Chars across Differing Burn Severity and Feedstock Types from Pacific Northwest, USA (v3)

This dataset includes processed organic matter chemistry data from an experimental study designed to compare how the chemical composition of organic matter changes across different burn conditions and vegetation materials representative of major land cover types of the Pacific Northwest, USA. Chars were created in a closed muffle furnace or on an open burn table from four different feedstock species representing vegetation commonly impacted by fire regimes across the Pacific Northwest, USA. Source data and associated metadata (including methods and geospatial information) can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1894135 (Grieger et al. 2022). This dataset provides processing scripts and processed data for both solid and dissolved phase organic matter characterization data from experimentally generated chars. These processed data can be used to compare how different burn conditions may influence resultant organic matter chemistry and help further our understanding of potential biogeochemical impacts on river corridors post-fire. The processed data were subsequently analyzed; and the results and ecological implications of the findings were published in peer-reviewed manuscripts. The scripts and workflows used to develop the manuscripts are also included in this data package.This data package was originally published June 2024. It was updated September 2024 (new and modified files) and in January 2025 (modified files). See the change history section in the readme for more details.This dataset is comprised of one data package readme, one data dictionary (dd), one file level metadata (flmd), and folders containing (A) processed data; (B) general processing scripts; and (C) additional folders with specific manuscript analysis scripts and processed data. Step-by-step instructions to assist the user in recreating the workflow used to generate the results in the manuscripts is also provided. The processed data folder includes (1) a folder of processed Parallel Factor Analysis (PARAFAC) and spectra indices outputs from excitation emissions matrix (EEM) fluorescence and absorbance data; (2) a folder of processed solid state carbon-13 (13-C NMR) integrals; (3) folder of high resolution characterization of organic matter via 21 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory) processed data outputs from Formultitude (https://github.com/PNNL-Comp-Mass-Spec/Formultitude), blank corrections and data aggregation, and calculated molecular indices. All files are .pdf, .csv, .html, .Rmd, .R, or .RData.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Energy Use in Quantum Data Centers: Scaling the Impact of Computer Architecture, Qubit Performance, Size, and Thermal Parameters

As quantum computers increase in size, the total energy used by a quantum data center, including the cooling, will become a greater concern. The cooling requirements of quantum computers, which operate at temperatures near absolute zero, are determined by computing system parameters, including the number and type of physical qubits, the packaging efficiency of the system, and the split between circuits operating at cryogenic temperatures and those operating at room temperature. When combined with thermal system parameters such as cooling efficiency and cryostat heat transfer, the total energy use can be determined using a first-principles energy model. These models show that cooling of quantum computers differs in two fundamental ways from conventional data centers: (1) the energy required for cooling is much greater than the energy required for computation, and (2) the cooling loads are sensitive to the computational architecture. The temperature requirements for different qubit types can change energy requirements by orders of magnitude. Power use and computational power, as quantified by quantum volume, are analytically correlated. Approaches are identified for minimizing energy use in integrated quantum systems relative to computational power. Furthermore, designing a sustainable quantum computer will require both efficient cooling and system design that minimizes cooling requirements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Impacts of engine lubrication oil-derived ash on soot oxidative reactivity on a catalytic gasoline particulate filter

Characterizing soot oxidation kinetics is crucial for understanding how gasoline particulate filters (GPFs) perform both in terms of filtration efficiency and pressure drop. The most common method for measuring soot oxidative reactivity is thermogravimetric analysis (TGA). Because TGA is an offline method, it may inaccurately predict how soot oxidizes on a GPF, especially if a catalytic washcoat is present that may enhance oxidation rates through surface interactions as the soot loads on the filter. In this work, a novel in-situ soot oxidative reactivity measurement method was developed. The method involved loading a catalytic GPF under high temperature conditions conducive to soot oxidation and measuring the filtration efficiency of 100 nm particles. A correlation was made between filtration efficiency and loaded soot mass on the filter to allow calculation of the soot oxidation rate. The method was evaluated in experiments using a 2.0 L gasoline direct injection (GDI) engine with three oils of varying additive packages, including an oil with a high zinc dialkyldithiophosphate (ZDDP) concentration, a non-additive, pure poly-alpha olefin (PAO) oil, and an oil with a high concentration of calcium sulfonate. Calculated specific soot oxidation rates ranged from ~0.06–0.6 min –1 and showed strong dependence on GPF inlet gas temperature and lubrication oil additive type. The results clearly demonstrated a catalytic effect of calcium-containing ash particles. Reactivity of soot produced by the engine running with the high calcium containing lubrication oil was increased. Similarly, the results indicated that the catalytic washcoat on the filter increased soot oxidation rates on-filter, especially at low soot loading. Conversely, the ZDDP oil additive exhibited a reactivity inhibiting effect, resulting in lower soot oxidation rates. Finally, this work represents the first known in-situ soot oxidative reactivity measurements on a GPF and elucidates the effect of lubrication oil additives and catalytic washcoat on oxidation rate.

42 ENGINEERING↗
DOE OSTI2026

Cation Data for the East River Watershed, Colorado (2014-2025)

This data package contains mean values for cation concentration for water samples taken from the East River Watershed in Colorado. Inductively coupled plasma mass spectrometry (ICP-MS) has been used to measure the concentrations of elements of interest simultaneously for the East River Watershed, Colorado groundwater and surface water samples to inform insights on the biogeochemistry processes within the watershed. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. For samples collected prior to 06-16-2021, the instrumentation, Elan DRC II, PerkinElmer SCIEX, automatically switches among the three models necessary to analyze all 37 elements. These 37 elements include: (1) Lithium (Li), Beryllium (Be), Boron (B), Sodium (Na), Magnesium (Mg), Aluminium (Al), Silicon (Si), Phosphorus (P), Titanium (Ti), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Caesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th), Uranium (U) using standard model, argon Ar as reaction gas, (2) Potassium (K), Calcium (Ca), Vanadium (V), Chromium (Cr), Manganese (Mn), Iron (Fe) using dynamic reaction cell (DRC) model, ammonia NH3 as reaction gas, and (3) Phosphorus (P) and Selenium (Se) using DRC model, oxygen O2 as reaction gas. Note for the samples with higher concentrations of chloride (Cl-), asenic (As) concentrations were analysed with DRC model (oxygen O2 as reaction gas) to avoid the interference of chloride. For samples collected on and after 06-16-2021, an advanced Agilent 8900 triple quadrupole inductively coupled plasma mass spectrometry system (Agilent 8900 QQQ ICP-MS, Agilent Technologies) has been used to measure the concentrations of interested 36 elements simultaneously for environmental samples, including (1) Lithium (Li), Beryllium (Be) and Boron (B) using standard no gas mode, (2) Sodium (Na), Magnesium (Mg), Aluminium (Al) Phosphorus (P), Potassium (K), Chromium (Cr), Manganese (Mn), Iron (Fe), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Cesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th) and Uranium (U) using standard helium (He) collision mode, (3) Titanium (Ti) and Vanadium (V) using high Energy (HEHe) helium (He) collision mode, and (4) Silicon (Si), Calcium (Ca) and Selenium (Se) using standard H2 reaction mode. All samples were prepared/diluted with 2% (v/v) ultrapure nitric acid in Milli-Q water (18.2 mega ohm-cm), and analyzed under a rigorous quality assurance and quality control (QA/QC) process. This data package contains (1) a zip file (cation_data_2014_2025.zip) containing a total of 5,849 files: 5.848 data files of cation data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v6_20260901_flmd.csv) file that lists each file contained in the dataset with associated metadata; (3) a data dictionary (v6_20260901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type; (4) PDF and docx files for the detemination of Method Detection Limits (MDLs) for ICP-MS PerkinElmer DRC II instrumentation (Detemination_of_Method_Detection_Limits__MDLs__for_ICP_MS__PerkinElmer_Elan_DRC_II__LBL_Bldg74_Lab214D) for samples before November 2021; (5) PDF and docx files for the determination of MDLs for ICP-MS Agilent 8900 QQQ instrumentation (ICP_MS_Analysis_detection_limits_and_QA_QC_WenmingDong_updated_2026-08-06) for samples November 2021 and onward. Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 113 locations containing cation data. Update on 2021-04-11: Added Detemination of Method Detection Limits (MDLs) for ICP-MS document, which can be accessed as a PDF or with Microsoft Word. Update on 2022-06-10: versioned updates to this dataset was made along with these changes: (1) updated cation data for all locations up to 2021-12-31, (2) removal of units from column headers in datafiles, (3) added row underneath headers to contain units of variables, (4) removed suffix and prefix on two variables (“aqberylliumion_asberyllium” and “aqlithiumion_aslithium”), (5) added -9999 for empty numerical cells, and (6) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-01-05. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-10-16. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Updated versions of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2025 (September 30, 2025). Updated versions, as of 2026-08-06, of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Design of a Loss of Coolant Blowdown Capsule for Remote Assembly with High Burnup Fuel

The Transient Water Irradiation System is an enhanced capability capsule type irradiation vehicle designed to support fuel safety research for light water reactor specimens in the Transient Reactor Test Facility and is designed to simulate loss of coolant and reactivity-initiated accidents. The capsule was designed, deployed, and commissioned with fresh fuel specimens to validate instrumentation and prepare for previously irradiated high burnup specimens. The irradiation system features an extensive in-situ instrumentation package to detect phenomena typical to light water reactor fuels. To accommodate the assembly with high burnup specimens inside the Hot Fuel Examination Facility, and to ensure instrumentation integrity is maintained throughout assembly, the design was updated to support remote handling. The updated design features a hinge mechanism which allows for remote pre-irradiated specimen loading and assembly while protecting sensitive instrumentation by relocating during loading. Fixtures and equipment have been developed to handle the experiment capsule and components in cell, and to support remote assembly. The experiment module also includes radiation shielding and contamination control to support operations after removal from the hot cell.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

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

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

36 MATERIALS SCIENCE↗
DOE OSTI2022

Optimization of Canister Loading Patterns in Dual Purpose Canisters for Criticality Suppression

This report documents work performed in support of the US Department of Energy Office of Nuclear Energy (NE) Spent Fuel and Waste Disposition, Spent Fuel and Waste Science and Technology, under work breakdown structure element 1.08.01.03.05, “Direct Disposal of Dual Purpose Canisters.” In particular, this report fulfills milestone M3SF-22PN010305094, “Application of AI/ML techniques to optimize DPC loading,” within work package SF-22PN01030509, “Direct Disposal of Dual Purpose Canisters - PNNL.” This report continues the process of examining the potential for using loading optimization as a disposal criticality suppression technique. This latest update to the report added: 1. A validation of the artificial neural network (ANN) reactivity prediction tool against as-loaded dual-purpose canisters from the UNF-ST&DARDS database 2. Refinement of the algorithm to incorporate an additional DPC design to improve the predictions 3. Investigation of a storage and transportation focused loading optimization algorithm. A key result from this year’s work is that the ANN performance was significantly improved by including the additional model for the NUHOMS canisters and it is apparent that fuel type specific modeling considerations should be incorporated into the ANN in future work. The GRASP-enabled adaptive multi-objective memetic algorithm with partial clustering (GAMMA-PC) algorithm was evaluated as a tool for storage and transportation oriented optimization. The GAMMA-PC optimization routine considers decay heat at loading, the time between loading and when the canister is eligible for transportation and minimizes the number of casks loaded. Future work will develop a dose minimization optimization routine.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Draft ASME Boiler and Pressure Vessel Code Cases and Technical Bases for Use of Alloy 617 for Constructions of Nuclear Component Under Section III, Division 5

The American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code currently only allows five materials for use in construction of nuclear components for high temperature service. These are: 2.25Cr-1Mo and V-modified 9Cr-1Mo steels, Types 304 and 316 stainless steels and the high nickel Alloy 800H. Since 2005, the US high temperature gas-cooled reactor program has been characterizing elevated temperature mechanical properties of Alloy 617 as the leading candidate construction material for the intermediate heat exchanger. After analysis of these experimental results, along with historical data and additional results available through the Generation IV International Forum, Very High Temperature Reactor, Materials Program Management Board Materials Handbook, a draft ASME Code Case to allow nuclear construction with Alloy 617 for temperatures up to 1750°F (954°C) has been developed. This report contains the Code Case for Low Temperature Service Construction of Section III, Division 5, Subsection HB, Subpart A, Class A and Subsection HC, Subpart A, Class B components, which has been approved in Section II, Materials, and Section III, Rules for Construction of Nuclear Facility Components. Supporting technical justification for the low temperature Code Case is also included. This Code Case allows use of Alloy 617 up to 800°F (425°C). This report also contains an updated draft of a Section III, Division 5, Subsection HB, Subpart B, Class A Code Case for Alloy 617 to qualify it for use in construction of nuclear components up to 1750°F (954°C) for service life up to 100,000 hours. The draft contained in Appendix 4, subject to editorial revision and approval by the ASME Special Task Group on Alloy 617 Code Qualification, will be submitted for approval by letter ballot by the appropriate ASME Committees. The technical justification supporting the Code Case is presented in Appendix 5 of this report. This background document is part of the information package that will be submitted with the Code Case for ballot.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Integrated Hourly Meteorological Database of 20 Meteorological Stations (1981-2022) for Watershed Function SFA Hydrological Modeling

This dataset contains (a) a script “R_met_integrated_for_modeling.R”, and (b) associated input CSV files: 3 CSV files per location to create a 5-variable integrated meteorological dataset file (air temperature, precipitation, wind speed, relative humidity, and solar radiation) for 19 meteorological stations and 1 location within Trail Creek from the modeling team within the East River Community Observatory as part of the Watershed Function Scientific Focus Area (SFA). As meteorological forcings varied across the watershed, a high-frequency database is needed to ensure consistency in the data analysis and modeling. We evaluated several data sources, including gridded meteorological products and field data from meteorological stations. We determined that our modeling efforts required multiple data sources to meet all their needs. As output, this dataset contains (c) a single CSV data file (*_1981-2022.csv) for each location (20 CSV output files total) containing hourly time series data for 1981 to 2022 and (d) five PNG files of time series and density plots for each variable per location (100 PNG files). Detailed location metadata is contained within the Integrated_Met_Database_Locations.csv file for each point location included within this dataset, obtained from Varadharajan et al., 2023 doi:10.15485/1660962. This dataset also includes (e) a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and (f) a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. Review the (g) ReadMe_Integrated_Met_Database.pdf file for additional details on the script, methods, and structure of the dataset.The script integrates Northwest Alliance for Computational Science and Engineering’s PRISM gridded data product, National Oceanic and Atmospheric Administration’s NCEP-NCAR Reanalysis 1 gridded data product (through the `RCNEP` R package, Kemp et al., doi:10.32614/CRAN.package.RNCEP), and analytical-based calculations. Further, this script downscales the input data into hourly frequency, which is necessary for the modeling efforts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

ESS-DIVE guidelines for archiving terrestrial model data

This dataset contains supporting documents and images for ESS-DIVE terrestrial model data archiving guidelines.Terrestrial models are broadly defined as numerical models that couple both land dynamics and energy, water, carbon, or nutrient fluxes. We created these guidelines based on input from the U.S. Department of Energy’s Biological and Environmental Research land modeling community. The guidelines are intended to help modelers determine which components of their terrestrial model data associated with publication should be archived. Based on input from the land modeling community, the guidelines recommend archiving both model input and testing data, as well as code, script, and metadata. The guidelines also recommend archiving model data output, depending on the limitations set by data repositories. Lastly, we provide recommendations for bundling data files for publication as well as a discussion about tools that can facilitate model data archiving and reuse.This dataset is an archive of the associated GitHub repository for our model archiving guidelines (https://github.com/ess-dive-community/essdive-model-data-archiving-guidelines). The ‘README.pdf’ file gives a general introduction to the guidelines, and the ‘instructions.pdf’ file provides more detailed steps for following the guidelines. We also provide 2 figures in this data package: 1) a decision tree (model_data_guidelines_decision_tree.png) that can help users determine which components of their model data to archive. and 2) the ‘model_data_guidelines_flmd.png’ file depicts the different files that can be archived in addition to the model data itself. Lastly, we include 3 digitized tables from our associated manuscript and 3 CSV files with anonymized input from DOE scientists about the importance of different aspects of model data archiving from which we developed the guidelines.Dataset updates for v1.1.0: We updated this data package on 2021-11-22 in response to review comments on our related manuscript. In this update we removed one figure so that the model archiving guidelines are conveyed in text rather than an image. We updated the file-level metadata (FLMD) figure to be in accord with the most recent FLMD recommendations. We made minor edits to the README file to update the recommended citation and added two co-authors. We also added 6 new data files (3 are anonymized input from DOE scientists that helped to inform guidelines, and 3 are digitized tables from our manuscript.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Electrochemical Degradation Modes in Bifacial Silicon Photovoltaic Modules

Motivated by the rapidly rising deployment of bifacial monocrystalline-silicon photovoltaics (PV), we investigate the durability of various PV module packaging configurations with transparent coverings on both the front and rear sides of the module. We use a series of bifacial passivated emitter and rear cell (p-PERC) mini-modules with systematically varying outer cover materials (glass/glass, G/G, or glass/transparent backsheet, G/TB) and encapsulant chemistries (poly [ethylene-co-vinyl acetate], EVA; or polyolefin, POE). We study degradation modes over 1,000 hours of combined damp heat (DH) exposure and high system voltages that can cause potential-induced degradation (PID) under positive, zero, or negative 1,000 V cell-to-frame bias. We analyze the degradation modes using a combination of current-voltage measurements, impedance spectroscopy, external quantum efficiency, and spatially resolved luminescence and thermal imaging. Our results highlight various types of degradation including shunting, enhanced recombination, and series resistance increases, and we use spatially resolved characterization to separately identify the localized effects. We show that multiple PID and moisture-ingress degradation modes severely affect EVA-containing modules, with previously reported PID processes under negative-bias DH and a unique observation of rear-side surface recombination in G/EVA/G modules under positive-bias DH. We observe significantly less degradation in POE-containing modules, where the G/POE/G configuration exhibits minimal degradation under all stress conditions that we employ.

14 SOLAR ENERGY↗
DOE OSTI2024

Data and scripts associated with: “Burn severity and vegetation type control phosphorus concentration, molecular composition, and mobilization”

This data package is associated with the publication “Burn severity and vegetation type control phosphorus concentration, molecular composition, and mobilization” published in European Geophysical Union - Biogeosciences (Barnes et al. 2025). This study investigates how phosphorus (P) biogeochemistry is altered by burn severity in contrasting types of vegetation chars. This data package documents the workflow used to process and generate the main figures and statistics in the manuscript. The R scripts reference minimally processed P nuclear magnetic resonance (P-NMR) and X-ray absorption near edge structure (P-XANES) data, as well as fully processed data including total elemental composition of the solid chars, total elemental composition of the char leachates (particulate and aqueous phases), and leachate aqueous phase molybdate reactive P concentration. These source data and associated metadata can be found on ESS-DIVE at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1894135 (Grieger et al. 2022; v3). Files and scripts included in this data package finish the processing workflow for P-NMR and P-XANES data. These data can be used to gain a better understanding of bulk chemical changes in chars and their leachates, as well as detailed molecular changes to P. This data package is associated with the GitHub repository found at https://github.com/river-corridors-sfa/rcsfa-RC3-BSLE_P. This data package is comprised of a “data” folder and a series of data processing and analysis scripts. Details on how to recreate the workflow can be found in the Critical Details section of the readme and the “workflow_readme.md” file. The file-level metadata file (file ending in “flmd.csv”) lists all files contained in this data package and descriptions for each. The data dictionary (file ending in “dd.csv”) describes all tabular data columns and their respective definitions and units.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Dark Energy Survey Supernova Program: Corrections on Photometry Due to Wavelength-dependent Atmospheric Effects

Abstract Wavelength-dependent atmospheric effects impact photometric supernova flux measurements for ground-based observations. We present corrections on supernova flux measurements from the Dark Energy Survey Supernova Program’s 5YR sample (DES-SN5YR) for differential chromatic refraction (DCR) and wavelength-dependent seeing, and we show their impact on the cosmological parameters w and Ω m . We use g − i colors of Type Ia supernovae to quantify astrometric offsets caused by DCR and simulate point-spread functions (PSFs) using the GalSIM package to predict the shapes of the PSFs with DCR and wavelength-dependent seeing. We calculate the magnitude corrections and apply them to the magnitudes computed by the DES-SN5YR photometric pipeline. We find that for the DES-SN5YR analysis, not accounting for the astrometric offsets and changes in the PSF shape cause an average bias of +0.2 mmag and −0.3 mmag, respectively, with standard deviations of 0.7 mmag and 2.7 mmag across all DES observing bands ( griz ) throughout all redshifts. When the DCR and seeing effects are not accounted for, we find that w and Ω m are lower by less than 0.004 ± 0.02 and 0.001 ± 0.01, respectively, with 0.02 and 0.01 being the 1 σ statistical uncertainties. Although we find that these biases do not limit the constraints of the DES-SN5YR sample, future surveys with much higher statistics, lower systematics, and especially those that observe in the u band will require these corrections as wavelength-dependent atmospheric effects are larger at shorter wavelengths. We also discuss limitations of our method and how they can be better accounted for in future surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Assessment of Technical Information Needs and Considerations for Front-End Activities for Molten Salt Fuel Types

This report details an assessment of the hazards and safety impacts related to front-end operations of molten salt reactors (MSR) as well as an assessment of existing safety guidance. Publicly available information was evaluated to make recommendations to the U.S. Nuclear Regulatory Commission (NRC) for guidance development and information gathering needs. Five different MSR technologies were evaluated along with information from 1960’s about the Atomic Energy Commission programs for the Aircraft Reactor Experiment and Molten Salt Reactor Experiment. Primary areas of evaluation include fuel cycle facilities, transportation and at reactor fuel mixing operations up to reactor startup. In general, there was difficulty synthesizing publicly available information due to the early stage of the MSR development and proprietary information associated with the reactor technology companies analyzed. There are a few specific recommendations from this report. One overarching paradigm shift that the NRC needs to evaluate is the possibility of collocating fuel cycle facilities with operating MSRs. Although there is no specific prohibition to this in the NRC regulations, the collocation of the fuel cycle facilities with the operating MSR presents a novel approach compared to the light water reactor baseline. More guidance and research into thorium operations and regulation is needed. The hazards associated with the stability of stored fuel constituents need to be evaluated. Some reactor fuel cycles use beryllium, and its use and the associated hazards need further analysis. NRC-approved designs for transportation packages for shipping molten salt fuels and factory-built and fueled reactors are not available.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

The Community Land Model Version 5: Description of New Features, Benchmarking, and Impact of Forcing Uncertainty

The Community Land Model (CLM) is the land component of the Community Earth System Model (CESM) and is used in several global and regional modeling systems. In this paper, we introduce model developments included in CLM version 5 (CLM5), which is the default land component for CESM2. We assess an ensemble of simulations, including prescribed and prognostic vegetation state, multiple forcing data sets, and CLM4, CLM4.5, and CLM5, against a range of metrics including from the International Land Model Benchmarking (ILAMBv2) package. CLM5 includes new and updated processes and parameterizations: (1) dynamic land units, (2) updated parameterizations and structure for hydrology and snow (spatially explicit soil depth, dry surface layer, revised groundwater scheme, revised canopy interception and canopy snow processes, updated fresh snow density, simple firn model, and Model for Scale Adaptive River Transport), (3) plant hydraulics and hydraulic redistribution, (4) revised nitrogen cycling (flexible leaf stoichiometry, leaf N optimization for photosynthesis, and carbon costs for plant nitrogen uptake), (5) global crop model with six crop types and time-evolving irrigated areas and fertilization rates, (6) updated urban building energy, (7) carbon isotopes, and (8) updated stomatal physiology. New optional features include demographically structured dynamic vegetation model (Functionally Assembled Terrestrial Ecosystem Simulator), ozone damage to plants, and fire trace gas emissions coupling to the atmosphere. Conclusive establishment of improvement or degradation of individual variables or metrics is challenged by forcing uncertainty, parametric uncertainty, and model structural complexity, but the multivariate metrics presented here suggest a general broad improvement from CLM4 to CLM5.

58 GEOSCIENCES↗
DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗
DOE OSTI2025

SPRUCE Vegetation Phenology in Experimental Plots from PhenoCam Imagery, 2015-2024

This data set consists of PhenoCam data from the SPRUCE experiment from the beginning of whole ecosystem warming (Hanson et al. 2017) in August 2015 through March 31 of 2025 (2015-08-24 to 2025-03-31), with start- and end-of-season phenological transition dates derived through the end of autumn 2024. Digital cameras, or phenocams, installed in each SPRUCE enclosure track seasonal variation in vegetation “greenness”, a proxy for vegetation phenology and associated physiological activity. Three separate regions of interest (ROIs) were defined for each camera field of view, corresponding to different vegetation types and demarcating (1) Picea trees (vegetation type EN, for evergreen needleleaf); (2) Larix trees (vegetation type DN, for deciduous needleleaf); and (3) the mixed shrub layer (vegetation type SH). This data set consists of three sets of data files: (1) 3-day summary product files: One file for each camera and each ROI (i.e. vegetation type), characterizing vegetation color at a 3-day time step. • Contains 36 files in *.csv format inside a compressed (*.zip) file. (2) Transition date file: Estimates “greenness rising” (spring) and “greenness falling” (autumn) transition dates derived from the smoothed daily green chromatic coordinate (GCC) values, for each camera and each ROI (i.e., vegetation type). • Contains one file in *.csv format. (3) Snow flag files: Indicate days with snow on trees or snow on ground for each experimental enclosure. • Contains two files in *.csv format, one for snow on trees and one for snow on ground. This data set consists of two sets of companion files: (1) Accompanying HTML files show the 90th quantiles of the mean GCC plotted together with transition dates for each vegetation type and plot. • Contains three files in HTML format, one for each vegetation type. • One additional file in HTML format with the transition dates plotted for each vegetation type, by year. (2) R files for processing PhenoCam files and flags. • Contains five files in R file(*.R) format and the components of the phenocamr package (Version 1.1.4) used for calculating transition dates for 2015-2024. These are contained in a compressed (*.zip) file. User Note: All imagery is posted in near-real time to the PhenoCam Project web page (https://phenocam.nau.edu), where it is publicly available. Scroll to “spruce” in the Gallery or link directly to the 29 SPRUCE cameras at https://tinyurl.com/sprucecams. This data set is based on the complete camera record from SPRUCE and supersedes all previously released PhenoCam datasets (see Related Data Sets). The estimated transition dates for previously released datasets may differ slightly (in most cases, by ±3 days or less), because following standard PhenoCam processing protocols (Richardson et al. 2018, Scientific Data), smoothing and interpolation, outlier removal, and transition date estimation are always conducted using the full data record.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Hawai‘i Supernova Flows: a peculiar velocity survey using over a Thousand Supernovae in the near-infrared

ABSTRACT We introduce the Hawai‘i Supernova Flows project and present summary statistics of the first 1217 astronomical transients observed, 668 of which are spectroscopically classified Type Ia Supernovae (SNe Ia). Our project is designed to obtain systematics-limited distances to SNe Ia while consuming minimal dedicated observational resources. To date, we have performed almost 5000 near-infrared (NIR) observations of astronomical transients and have obtained spectra for over 200 host galaxies lacking published spectroscopic redshifts. In this survey paper, we describe the methodology used to select targets, collect/reduce data, calculate distances, and perform quality cuts. We compare our methods to those used in similar studies, finding general agreement or mild improvement. Our summary statistics include various parametrizations of dispersion in the Hubble diagrams produced using fits to several commonly used SN Ia models. We find the lowest dispersions using the SNooPy package’s EBV_model2, with a root mean square deviation of 0.165 mag and a normalized median absolute deviation of 0.123 mag. The full utility of the Hawai‘i Supernova Flows data set far exceeds the analyses presented in this paper. Our photometry will provide a valuable test bed for models of SN Ia incorporating NIR data. Differential cosmological studies comparing optical samples and combined optical and NIR samples will have increased leverage for constraining chromatic effects like dust extinction. We invite the community to explore our data by making the light curves, fits, and host galaxy redshifts publicly accessible.

Do, Aaron (ORCID:0000000334297845)↗