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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 OSTI2025

2024 Results for Avian Monitoring at the Technical Area 36 Minie Site, Technical Area 39 Point 6, Technical Area 16 Burn Ground, and DARHT at Los Alamos National Laboratory

Los Alamos National Laboratory (LANL) biological subject matter experts in the Environmental Protection and Compliance Division initiated a multi-year program in 2013 to monitor avifauna (birds) at two open detonation sites and one open burn site on LANL property. Additional monitoring began in 2017 at a third firing site, the Dual-Axis Radiographic Hydrodynamic Test (DARHT) Facility. In this annual report, we compare monitoring results from these efforts among years to identify and evaluate firing and open burn site impacts on the local bird community. The objectives of this study are • to determine whether LANL operations impact bird abundance, species richness, or diversity; • to examine occupancy and nest success of secondary-cavity nesting birds that use nest boxes; and • to examine chemical concentrations (such as radionuclides, inorganic elements, and/or organic compounds) in nonviable eggs and deceased nestlings that are collected opportunistically with the upper-level bounds of background concentrations, when available. During May through July 2024, LANL biologists completed multiple avian point count surveys at each of the following treatment sites: • Technical Area (TA) 36 Minie Site, • TA-39 Point 6, • TA-16 Burn Ground, and • DARHT. We recorded a total of 1,088 birds that represented 65 species at the four treatment sites and compared these results with data from their associated control sites. In 2024, abundance and species richness at treatment and control sites continued to trend similarly from year to year, with minor random deviations expected from bird communities. Species richness at firing sites differed little from the previous year’s values. Two new bird species were observed at the firing sites—cedar waxwing (Bombycilla cedrorum) and pinyon jay (Gymnorhinus cyanocephalus). Shannon diversity values at TA-36 Minie Site, TA-39, and DARHT were statistically higher than one or more of their associated controls. Annual species diversity at treatment sites was high in 2024 across all firing sites relative to similar habitat control sites. We also monitored avian nest boxes to compare occupancy and nest success data from nest boxes at treatment sites with the overall avian nest box monitoring network and against a subset of relevant control sites. Nest box success has decreased at both treatment and control sites since monitoring began, suggesting that overlapping climatic factors are responsible for patterns of declining nest success. In 2024, nonviable avian eggs and one nestling were opportunistically collected at Bandelier National Monument, TA-16 Burn Ground, TA-36 Minie, TA-39 Point 6, and DARHT. All egg samples and the one nestling sample were evaluated for per- and polyfluoroalkyl substances, which were detected from all locations, including the control site at Bandelier National Monument. Overall results from 2024 continue to suggest that operations at the four treatment sites are not negatively impacting bird populations. This long-term project will continue to monitor for any changes over time.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

2019 Results for Avian Monitoring at the Technical Area 36 Minie Site, Technical Area 39 Point 6, and Technical Area 16 Burn Ground at the Los Alamos National Laboratory

Los Alamos National Laboratory biologists in the Environmental Compliance and Protection Division at Los Alamos National Laboratory (LANL) initiated a multi-year program in 2013 to monitor avifauna (birds) at two open detonation sites and one open burn site on LANL property. Monitoring results from these efforts were compared among years to monitor trends. The objectives of this study were to 1) determine whether LANL operations impact bird species richness, diversity, or abundance 2) evaluate trends in species abundance by feeding guild, and 3) examine occupancy and nest success of secondary-cavity nesting birds using nestboxes. LANL biologists completed the seventh year of this effort in 2019. Three bird point count surveys were completed at each of the treatment sites at the Technical Area (TA) 36 Minie site, the TA-39 point 6, and the TA-16 burn ground between May and July 2019. A total of 853 birds representing 53 species were recorded at the three treatment sites and compared to their associated controls. Occupancy and nest success data from nestboxes at treatment sites were compared with the overall avian nestbox monitoring network. In 2019 the species richness and diversity at the treatment sites were not statistically different from their associated controls. Rarefaction and extrapolation plots for all years through 2018 suggest that over time the species diversity was statistically different between treatments and controls, although the diversity was higher at the treatment sites than the control sites. Avian abundance showed more variability but treatment and controls were trending together year to year. The mean number of granivores, insectivores, and omnivores varies from year to year, but there is not a significant trend at any of the treatment sites. The dominant feeding guild at the treatment sites continues to be insectivores. The overall results from 2019 continue to indicate that operations at the three treatment sites are not negatively affecting bird populations. This long-term monitoring will continue to monitor for any changes over time.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data

The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python-based software infrastructure that powers automated computation and storage of quantum chemistry (QC) results. The MolSSI-hosted central server provides the computational molecular sciences community a location to freely access tens of millions of QC computations for machine learning, methodology assessment, force-field fitting, and more through a Python interface. Facile, user-friendly mining of the centrally archived quantum chemical data also can be achieved through web applications found at the website. The software infrastructure can be used as a standalone platform to compute, structure, and distribute hundreds of millions of QC computations for individuals or groups of researchers at any scale. The QCArchiveInfrastructure is open-source (BSD-3C), code repositories can be found at github, and releases can be downloaded via PyPI and Conda. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry Data Science > Computer Algorithms and Programming

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

Irradiation performance of nonfertile (Pu-MA-Zr) fast reactor metal fuels

This work was part of a program begun in 2001 to develop advanced nuclear fuels, originally as carriers for plutonium and minor actinides (neptunium, curium, and americium) taken from spent commercial light-water reactors (LWR) so that the plutonium and minor actinides could be ‘burned’ or transmuted in an accelerator or a fast nuclear reactor. A central part of these experiment programs has been the development of advanced fast reactor fuels, because a fast reactor was considered the most efficient vehicle to transmute the actinide waste products, and metallic fuels is a central focus of these tests. An experiment design was developed in which a thermal test reactor, the Advanced Test Reactor (ATR), was used to test small fuel pin prototypes, by creating areas in the core shielded by cadmium filters to produce a largely epithermal and fast neutron spectrum environment in which the pins could be irradiated. The results of non-fertile metallic fuel (no uranium) tests are presented here. Pu-Am-Np-Zr fuels were irradiated to fission densities up to 33 × 10 20 fission/cm 3 and Pu-239 depletions of up to 39%. The depletions were created by roughly 2/3 by fission and 1/3 by transmutation neutron capture. Up to five fuel ‘rodlets’ were irradiated in three sealed capsules stacked axially in the core, and the peak cladding temperatures ranged from 300°C to 500°C, depending on axial location as those near the core centerline are operating hotter and to higher fission densities. Several post-irradiation examinations (precision gamma scanning and fission gas release) were similar to other historical metal fuel experiments in fast reactors. However, optical metallography indicated that two of the rodlets had breached. The exact reasons are unclear. Due to the design of this irradiation experiment a rodlet breach could have increased the temperature in others in the same capsule by contaminating the thermal gap helium with heavier and less conductive fission product gases. Finally, some of those rodlets showed high amounts of fuel/cladding chemical interaction (FCCI).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Research, Development and Demonstration of Advanced Vehicle Technologies in Clean Motor Fuels (CRADA Final Report)

NREL/DOE has been funding research, development, and demonstration (RD&D) projects to facilitate the deployment of alternative fuels into the marketplace in order to achieve three objectives: 1) enhance the reduction of mobile source emissions in California and the U.S.; 2) increase U.S. competitiveness and economic prosperity; and 3) preserve the environment through the reduction of emissions and toxins from the motor vehicle population. The Lewis-Presley Air Quality Management Act requires the South Coast Air Quality Management District to establish a program to encourage participation in projects to increase the utilization of clean-burning fuels. The parties seek to collaborate on a joint RD&D project to perform a field test on a small vehicle fleet operating on Fischer-Tropsch synthetic diesel fuel. Recently the 106th U.S. Congress designated "gas-to-liquid" (GTL) transportation fuels that are produced from domestic products as alternative fuels under the Energy Policy Act of 1992 (EPACT). Niche markets could develop quickly for these fuel products, perhaps especially for the use of Fischer-Tropsch synthetic fuels in centrally fueled vehicle fleets in California. NREL and its project partners from the U.S. Department of Energy and West Virginia University have recently conducted what we believe to be the first-ever controlled tests of Fischer-Tropsch synthetic fuels in heavy vehicles. These tests have shown that Fischer-Tropsch fuels can be substituted in unmodified trucks and buses without any detectable loss in drivability and performance. Compared to a California diesel fuel baseline, neat Shell Fischer-Tropsch fuel emitted about 12% lower NOx and 24% lower particulate matter over a five-mile driving route while maintaining the same fuel economy on an energy equivalent basis. Whereas these exhaust emissions reductions from these previous studies have been impressive, far greater exhaust emissions reductions can be achieved if the vehicles are retrofitted with emissions control technologies that are enabled by Fischer-Tropsch fuels. For this program, a test fleet would be selected and retrofitted with continuously regenerating traps (CRT’s) or diesel particulate filters (DPF's). The University of West Virginia, under a separate subcontract to SCAQMD will have the responsibility to test and measure the emissions from the test fleet of vehicles.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Evaluation of methods for characterizing the fine particulate matter emissions from aircraft and other diffusion flame combustion aerosol sources

The U. S. Environmental Protection Agency in collaboration with the U. S. Air Force Arnold Engineering Development Complex conducted the VAriable Response In Aircraft nvPM Testing (VARIAnT) 3 and 4 test campaigns to compare nvPM emissions measurements from a variety of diffusion flame combustion aerosol sources (DFCASs), including a Cummins diesel engine, a diesel powered generator, two gas turbine start carts, a J85-GE-5 turbojet engine burning multiple fuels, and a Mini-CAST soot generator. The VARIAnT research program has conducted four test campaigns to date with the VARIAnT 3 and 4 test campaigns focusing on BC mass instrument performance, use of gas turbine engine sources for BC mass instrument calibration, and the characterization of the aerosols produced from the combustion sources. Results from both campaigns revealed agreement of about 20% between the AVL Micro-Soot Sensor, the Cavity Attenuated Phase Shift (CAPS PMSSA) monitor and the thermal-optical reference method for elemental carbon (EC), independent of the calibration source used. For the Artium LII-300, the measured mass concentrations in VARIAnT3 fall within 18% and in VARIAnT4 fall within 32% of the reference EC mass concentration when calibrated on a combustor rig in VARIAnT3 and on a LGT-60 start cart in VARIAnT4, respectively. It was also found that the three mass instrument types (MSS, CAPS PMSSA, and LII-300) can exhibit different BC to reference EC ratios depending on the emission source that appear to correlate to particle geometric mean mobility diameter, morphology, or some other parameter associated with particle geometric mean diameter (GMD) with the LII-300 showing a slightly stronger apparent trend with GMD. Systematic differences in LII-300 measured mass concentrations have been reduced by calibrating with a turbine combustion source (combustor or turbine engine). With respect to the particle size measurements made, the sizing instruments (TSI SMPS, TSI EEPS, and Cambustion DMS 500) were found to be in general agreement in terms of size distributions and concentrations with some exceptions. Teflon filter measurements of the total aerosol mass produced by the various DFCASs differed from the reference EC, BC, and integrated particle sized distribution measured aerosol masses. The Teflon filter measured mass was 30 to 40% greater than the reference EC and 50 to 60% greater than the BC mass for the J85 in both test campaigns. The measurements of particle size distributions and single particle analysis by miniSPLAT indicated the presence of large particles (>100 nm) having more compact morphologies, higher effective density, and a composition dominated by OC and ash. This increased large particle fraction is also associated with higher values of single scattering albedo measured by the CAPS PMSSA instrument and higher OC/EC measurements. These measurements indicate gas turbine engine emissions can be a more heterogeneous mix of particle types beyond the original E31 assumption that it is mainly composed of black carbon.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Long Range Community Planning Process for Fusion Sciences and Plasma Physics (Final Technical Report)

This grant facilitated the APS-DPP Community Planning Process (DPP-CPP) which was a strategic planning process with the goals of identifying scientific and technological opportunities in the fields of Plasma Physics and Fusion Energy Science, and making consensus recommendations for a strategy to address these opportunities to the DOE Office of Fusion Energy Science Advisory Committee (FESAC). The DPP-CPP was initiated by the APS-DPP executive committee in order to help FESAC fulfill a charge from DOE to develop a strategic plan for the DOE Office of Fusion Energy Science (FES). In this charge, the DOE Deputy Director for Science, Dr. Stephen Binkley, requests “that the Fusion Energy Sciences Advisory Committee (FESAC) undertake a new long-range strategic planning activity for the Fusion Energy Sciences (FES) program. The strategic planning activity - to encompass the entire FES research portfolio (namely, burning plasma science and discovery plasma science) - should identify and prioritize the research required to advance both the scientific foundation needed to develop a fusion energy source, as well as the broader FES mission to steward plasma science.” The process as set out in the proposal (and below) was successful in meeting all of its stated goals culminating in the final report to the FESAC subcommittee given the charge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Physical Sciences Vistas: Issue 4 2021

In this issue of Physical Sciences Vistas we highlight examples of “excellence in nuclear security.” In this issue, highlights of our outstanding work supporting the Laboratory’s nuclear security enterprise include the following: The complete refurbishment of Sigma’s surface finishing lab. Pride in the lab’s revitalized condition on the part of the operations and R&D staff responsible for this complex operation is well justified. Development of advanced materials and processes enabling next-generation weapons designs, much of which has been facilitated by projects supported by the Laboratory Directed Research and Development Program. The use of proton radiography in illuminating elements important to validating high explosive burn models. The experimental series was a collaboration between Los Alamos researchers and staff at Lawrence Livermore and Sandia national laboratories and the United Kingdom’s Atomic Weapons Establishment. Deployment of a sophisticated remote handling unit to safely transfer highly radioactive materials required to support mission-critical projects. The skillful swap of an electrical transformer at the Los Alamos Neutron Science Center (LANSCE). The deliberate operation restored power to the accelerator in less than estimated time. A look at George Goff ’s role in translating fundamental science into applied solutions essential to the Lab’s nuclear security mission.

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

Measurements at the Facility for Experiments of Nuclear Reactions in Stars (FENRIS) (Final Technical Report)

Nuclear reactions in stars have transformed the universe since the Big Bang, turning hydrogen and helium into all of the elements we see around us today. These reactions fuel a star throughout its lifetime. When the star burns out, its ashes are ejected into space to enrich the next generation of stars so to understand the origin of the elements in the cosmos, we must learn how stars burn their fuel. In this stellar burning, the rates of nuclear reactions are key. The rates can be determined by recreating the reactions in the laboratory, but often they occur too rarely to measure at the low energies characteristic of stellar burning. Novel, indirect measurements must be used. With support from the Department of Energy Office of Science, a research program has been developed to perform such measurements, primarily using the Enge split-pole spectrograph at the Triangle Universities Nuclear Laboratory (TUNL). High-energy nuclear reactions coupled with theoretical models were used to ascertain the rate of the low-energy nuclear reactions occurring in stars. Detailed analysis of the data reveals the structure of nuclei and how they affect stellar burning. In parallel to these experimental efforts, theoretical tools were developed to identify which nuclear reactions are most critical for understanding stars, thus discovering priorities for future measurements. This complementary suite of experiments and theoretical calculations can be used to help answer one of the key questions facing the physics community: How did visible matter come into being and how did it evolve?

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Radial Deconsolidation and Leach-Burn-Leach of AGR-3/4 Compact 1-4 and 10-4

The Advanced Gas Reactor (AGR) Fuel Development and Qualification Program third and fourth irradiation experiments (AGR-3/4), originally planned as separate tests, were combined in one test train for irradiation in the Advanced Test Reactor at Idaho National Laboratory (INL). The irradiation test began on December 14, 2011 and ended on April 12, 2014 (Collin 2016). The originally planned AGR-3 and AGR-4 irradiation experiments were both focused on obtaining data on fission product transport to support the improvement of modeling. The AGR-3 experimental plan was focused on gaseous and metallic fission product release from the kernels and diffusion in the coatings during irradiation and postirradiation safety testing. The AGR-4 experimental plan was focused on diffusivities and sorptivities in the compact matrix and reactor graphite (Petti et al. 2005). These two goals were combined in the AGR-3/4 irradiation, which consisted of twelve independently monitored capsules that each contained four AGR-3/4 compacts in a single stack surrounded by an inner ring of matrix or graphite and an outer ring of graphite. There were two capsule types: a standard capsule and a “fuel body”, in which the outer graphite ring included a floor and cap that fully enclosed the fuel (Stempien et al. 2018a). The fuel body design supported post-irradiation safety testing of the intact fuel and ring assembly to provide data on fission product transport and release from matrix and graphite at accident temperatures (Demkowicz 2017).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Radial Deconsolidation and Leach-Burn-Leach of AGR-3/4 Compacts 8-4 and 7-4

The Advanced Gas Reactor (AGR) Fuel Development and Qualification Program’s third and fourth irradiation experiments (AGR-3/4), originally planned as separate tests, were combined into one test train for irradiation in the Advanced Test Reactor at Idaho National Laboratory (INL). The irradiation test began on December 14, 2011, and ended on April 12, 2014 (Collin 2016). The originally planned AGR-3 and AGR-4 irradiation experiments were both to be focused on obtaining fission product transport data to support improvements in modeling. The AGR-3 experimental plan was focused on gaseous and metallic fission product release from the kernels and diffusion in the coatings during irradiation and postirradiation safety testing. The AGR-4 experimental plan was focused on diffusivities and sorptivities in the compact matrix and reactor graphite (Petti et al. 2005). These goals were combined in the AGR-3/4 irradiation experiment, which consisted of twelve independently monitored capsules that each contained four AGR-3/4 compacts in a single stack surrounded by an inner ring of matrix or graphite and an outer ring of graphite. There were two capsule types: a standard capsule and a fuel body, in which the outer graphite ring included a floor and cap to fully enclose the fuel (Stempien et al. 2018a). The fuel body design supported post-irradiation safety testing of the intact fuel and ring assembly to obtain data on fission product transport and release from matrix and graphite at accident temperatures (Demkowicz 2017).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

NFPA Distributed Energy Resources Safety Training (DERST) For Emergency Responders

The National Fire Protection Association, with support from the Department of Energy, executed a multi-year initiative to develop, enhance, and disseminate Distributed Energy Resources Safety Training (DERST) tools for U.S. emergency responders. As Distributed Energy Resources (DER)—such as solar photovoltaics, battery energy storage systems (ESS), electric vehicles (EVs), and associated infrastructure—become increasingly prevalent, the NFPA identified a critical need for up-to-date standardized, accessible, and effective safety training tailored for the fire service and related public safety professionals. The project delivered a comprehensive suite of educational resources to improve responders’ abilities to safely manage DER-related incidents. This included: • Revised Modular Training Courses: Updated classroom-based DER safety courses, now modular and accessible nationwide through fire academies and the North American Fire Training Directors (NAFTD) network. • Live Burn Testing & Research: A full-scale controlled burn of a DER-equipped residential structure provided real-world data and insights, forming the basis for updated best practices. • A Gamified Simulation Tool – Firefighters Incident Response Simulation Tool (FIRST): A first-of-its-kind, multiplayer, scenario-based simulation using the Unreal Engine 5.0 to train responders in a realistic virtual, multi-DER incident environment. • Field Familiarization Software Tools & Prop Guide: Digital DER field familiarization evolutions software guide and a prop development manual to support field-based DER training exercises, enhancing responders' hands-on familiarity with DER infrastructure and collaboration on virtual incident responses. • National Dissemination Strategy: Strategic partnerships with NAFTD, Vector Solutions, and others enabled wide-scale distribution, with over 5,000 departments accessing resources and 1,100+ departments adopting the simulator in the first seven months. Also provided a web portal for easy access to all training and simulation programs developed under this grant for the U.S. responder community. Key findings from the project—particularly from the burn test—led to paradigm shifts in fire response tactics. For example, traditional approaches to garage fires may be hazardous if DERs are present, due to explosive off gassing and thermal runaway risks. The new training emphasizes scene assessment, stand-off approaches, thermal imaging verification, and careful post-incident cooling of DER components to prevent reignition. This initiative has had a significant national impact, raising awareness, enhancing preparedness, and supporting safer DER incident response practices. Significant engagement from the media, public safety organizations, and PBS coverage has further amplified the reach and adoption of NFPA’s DER safety training, tools, and simulations.

14 SOLAR ENERGY↗
DOE OSTI2020

Combined Heat and Power Deployment Program

Combined heat and power (CHP) is an efficient and clean approach to generating on-site electric power and useful thermal energy from a single fuel source. Instead of purchasing electricity from the distribution grid and burning fuel in an on-site furnace or boiler to produce thermal energy, CHP provides both energy services to a facility in one energy-efficient step.

CHP↗
DOE OSTI2022

Radial Deconsolidation and Leach-Burn-Leach of AGR-3/4 Compacts 1-3, 4-3, 10-1, and 10-2

The Advanced Gas Reactor (AGR) Fuel Development and Qualification Program’s third and fourth irradiation experiments (AGR-3/4), originally planned as separate tests, were combined into one test train for irradiation in the Advanced Test Reactor at Idaho National Laboratory (INL). The irradiation test began on December 14, 2011 and ended on April 12, 2014 (Collin 2016). The originally planned AGR-3 and AGR-4 irradiation experiments were both focused on obtaining data on fission product transport to support modeling improvement. The AGR-3 experimental plan was focused on gaseous and metallic fission product release from the kernels and diffusion in the coatings during irradiation and post-irradiation safety testing. The AGR-4 experimental plan was focused on diffusivities and sorptivities in the compact matrix and reactor graphite (Petti et al. 2005). These two goals were combined in the AGR-3/4 irradiation, which consisted of twelve independently monitored capsules that each contained four AGR-3/4 compacts in a single stack surrounded by an inner ring of matrix or graphite and an outer ring of graphite. There were two capsule types: a standard capsule and a fuel body in which the outer graphite ring included a floor and cap that fully enclosed the fuel (Stempien et al. 2018a). The fuel body design supported post-irradiation safety testing of the intact fuel and ring assembly to provide data on fission product transport and release from matrix and graphite at accident temperatures (Demkowicz 2017)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Understanding Biomass Burning Aerosol via Integrated Analyses of Aerosol Mass Spectrometry Data from DOE Campaigns and ACRF Long Term Measurements

Biomass burning (BB) is one of the largest sources of aerosol particles in the atmosphere and a significant source of trace gases important to atmospheric chemistry. Organic aerosols from biomass burning sources (BBOA) are an important but poorly characterized component of the earth’s climate system. BBOA composition and life cycle processes are associated with enormous complexities and contribute significantly to model uncertainties. Hence it is important to improve the ability to simulate the concentration and properties (chemical, optical, and hygroscopic) of BBOA and the atmospheric aging processes that affect these properties. Here, we propose to analyze ambient data collected from the DOE Biomass Burning Observation Project (BBOP) field campaign and from a long term measurement site of the Atmospheric Radiation Measurement (ARM) program – the Southern Great Plains (SGP), where transported BB plumes and elevated BBOA episodes were frequently observed. This project is aimed at 1) gaining detailed, quantitative understanding of the chemical and physical properties of BBOA and their chemical changes during atmospheric aging via advanced analysis of aerosol measurement data acquired at the summit of Mt. Bachelor (MBO) during the BBOP campaign and through integration with concurrent measurements of trace gases, particle properties, and meteorological conditions performed at MBO and from the G-1 aircraft; 2) gaining better understanding of BBOA properties and its roles in radiative forcing via analysis of routine data from the ARM long-term measurement sites; and 3) integrating the results from 1) and 2) into a global database of aerosol mass spectrometry and collaborate with modelers on evaluating and improving numerical model performance as part of the ASR program.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

We report that community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Options for Subscale Maturation of Advanced Reactor Technologies Testing for Nuclear Thermal Propulsion

Several options could be implemented to establish an irradiation testing capability suitable for investigation of the performance of multiple nuclear thermal propulsion fuel elements at prototypic conditions. The prototypic conditions of interest are based on the current needs of the National Aeronautics and Space Administration’s Space Nuclear Power Program. The results of such testing are also intended to reduce the risks currently seen for any future subscale or full-scale ground testing of an engine-reactor system. The optimal solution is dependent upon several factors such as performance, cost, availability, schedule, technology readiness level, and plans for future testing in the SNP Program. Three options, based on different combinations of these factors, are considered in this report.

33 ADVANCED PROPULSION SYSTEMS↗