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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
NASA NTRS2020

UV/Vis+ Photochemistry Database: Structure, Content and Applications

The “science-softCon UV/Vis+ Photochemistry Database” (www.photochemistry.org) is a large and comprehensive collection of EUV-VUV-UV–Vis-NIR spectral data and other photochemical information assembled from published peer-reviewed papers. The database contains photochemical data including absorption, fluorescence, photoelectron, and circular and linear dichroism spectra, as well as quantum yields and photolysis related data that are critically needed in many scientific disciplines. This manuscript gives an outline regarding the structure and content of the “science-softCon UV/Vis+ Photochemistry Database”. The accurate and reliable molecular level information provided in this database is fundamental in nature and helps in proceeding further to understand photon, electron and ion induced chemistry of molecules of interest not only in spectroscopy, astrochemistry, astrophysics, Earth and planetary sciences, environmental chemistry, plasma physics, combustion chemistry but also in applied fields such as medical diagnostics, pharmaceutical sciences, biochemistry, agriculture, and catalysis. In order to illustrate this, we illustrate the use of the UV/Vis+ Photochemistry Database in four different fields of scientific endeavor.

Photochemistry↗
NASA NTRS2005

An improved data structure for AVIRIS-type imaging spectrometer measurements

Imaging spectrometers, such as the Airborne Visible/Infrared Imaging (AVIRIS), measure spectra in the region from 400 to 2500 nm at nominally 10-nrn sampling. This gives approximately 200 continuous spectral channels of data for every spatial element measured. These spectroscopic measurements are used to determine the composition and infer processes of the Earth system through spectroscopy analysis. Spectroscopic analysis is based on the physics, chemistry, and biology revealed through the interaction of energy with matter recorded in each measured spectrum

Perez, Rosa M.↗
NASA NTRS2021

Why Mars: A Prologue

As the next wave of robotic exploration of Mars commences in the early 2020s, led by a multiplicity of space-faring nations and emerging commercial entities such as SpaceX and Blue Origin, the possibility of paradigm-shifting discoveries about the Red Planet is high. In this midst, the always-lurking question of “why Mars?” merits reconsideration. The answer ranges from seeking to enhance high-tech prowess and leadership, evolving our understanding of geology, chemistry, physics, and meteorology, to providing intellectual inspiration to a broad cross-section of the society.

James B Garvin↗
DOE OSTI2021

WORKSHOP ON URBAN SCALE PROCESSES AND THEIR REPRESENTATION IN HIGH SPATIAL RESOLUTION EARTH SYSTEM MODELS

It is essential that numerical models used to study physics, chemistry, and biology affecting the Earth system at regional and global scales represent the effects of urban areas on climate and the effects of changing the climate on urban areas. At the same time, it is essential to develop state of the art, simple and accurate urban models to better understand the relevant processes and also toaddress issues related to urban security against the spectra of chemical, biological and radiological (CBR) hazards. Towards bringing these communities together, a 2.5-day international workshop was held at Argonne National Laboratory (ANL) in the Chicago area on May 22-24, 2019. This workshop brought together national and international experts to develop a roadmap for a better understanding of the issues associated with urban areas and at enhancing the capabilities of regional and global Earth System models (ESMs) in representing the atmospheric dynamics and chemistry, unique aspects of the biosphere and land use, and human dimensions of the urban environment. This workshop was especially important to those developing very high-resolution versions of regional and global models. The workshop also discussed existing datasets, including in situ and satellite observations, and the emerging smart city sensing technologies and their possible use in model development (e.g., the NSF-funded Array of Things network currently operating in Chicago and expanding to other cities).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

HPC Molecular Simulation Tries Out a New GPU: Experiences on Early AMD Test Systems for the Frontier Supercomputer

Molecular simulation is an important tool for nu- merous efforts in physics, chemistry, and the biological sciences. Simulating molecular dynamics requires extremely rapid cal- culations to enable sufficient sampling of simulated temporal molecular processes. The Hewlett Packard Enterprise (HPE) Cray EX Frontier supercomputer installed at the Oak Ridge Leadership Computing Facility (OLCF) will provide an exascale resource for open science, and will feature graphics processing units (GPUs) from Advanced Micro Devices (AMD). The future LUMI supercomputer in Finland will be based on an HPE Cray EX platform as well. Here we test the ports of several widely used molecular dynamics packages that have each made substantial use of acceleration with NVIDIA GPUs, on Spock, the early Cray pre-Frontier testbed system at the OLCF which employs AMD GPUs. These programs are used extensively in industry for pharmaceutical and materials research, as well as academia, and are also frequently deployed on high-performance computing (HPC) systems, including national leadership HPC resources. We find that in general, performance is competitive and installation is straightforward, even at these early stages in a new GPU ecosystem. Our experiences point to an expanding arena for GPU vendors in HPC for molecular simulation.

Sedova, Ada↗
DOE OSTI2025

An MLCommons Scientific Benchmarks Ontology

Scientific machine learning research spans diverse domains and data modalities, yet existing benchmark efforts remain siloed and lack standardization. This makes novel and transformative applications of machine learning to critical scientific use-cases more fragmented and less clear in pathways to impact. This paper introduces an ontology for scientific benchmarking developed through a unified, community-driven effort that extends the MLCommons ecosystem to cover physics, chemistry, materials science, biology, climate science, and more. Building on prior initiatives such as XAI-BENCH, FastML Science Benchmarks, PDEBench, and the SciMLBench framework, our effort consolidates a large set of disparate benchmarks and frameworks into a single taxonomy of scientific, application, and system-level benchmarks. New benchmarks can be added through an open submission workflow coordinated by the MLCommons Science Working Group and evaluated against a six-category rating rubric that promotes and identifies high-quality benchmarks, enabling stakeholders to select benchmarks that meet their specific needs. The architecture is extensible, supporting future scientific and AI/ML motifs, and we discuss methods for identifying emerging computing patterns for unique scientific workloads. The MLCommons Science Benchmarks Ontology provides a standardized, scalable foundation for reproducible, cross-domain benchmarking in scientific machine learning. A companion webpage for this work has also been developed as the effort evolves: https://mlcommons-science.github.io/benchmark/

Hawks, Ben [Fermilab] (ORCID:0000000157000288)↗
DOE OSTI2024

Nuclear Fuel and Pu Redox Studies from The Glenn T. Seaborg Institute at Idaho National Laboratory

The Glenn T. Seaborg Institute at Idaho National Laboratory (INL-GTSI) focuses on advancing fundamental research in the actinide sciences by providing unique opportunities to early career scientists and engineers to gain experience studying the actinide elements and their associated systems. The INL-GTSI is built from three focus areas that are based on the expertise and supporting infrastructure at INL and include solid state chemistry and physics, solution phase chemistry and physics, and forensic and isotope science. INL is the lead Laboratory for nuclear energy research and development in the U. S. and the research on nuclear fuels performed under the INL-GTSI gives good examples of solid state studies. Uranium-Molybdenum (U-Mo) alloys are leading fuel candidates for conversion of high performance research and test reactors to low-enriched fuels. During irradiation, generated fission gas accumulates into bubbles and self-organizes into a gas bubble superlattice (GBS) that effectively stores fission gases and inhibits fuel swelling. A study on the early self- organizing behavior of the GBS shows that not only grain boundaries but the interfaces between the U-Mo matrix and uranium carbide (UC) impurities are important to GBS formation.[1] In solution, understanding the complex redox behavior of plutonium in aqueous environments is critical for establishing optimized nuclear waste reprocessing solvent systems and storage tank environments. INL-GTSI researchers have produced an experimentally validated multi-scale model of the gamma radiation induced behavior of plutonium ions in concentrated aqueous HNO3 solutions.[2] Here, gamma radiation effected only minimal steady state changes in the redox distribution of the plutonium oxidation states. The redox cycling between Pu(IV) and Pu(III) is demonstrated to be mediated by the •OH/NO3• radical oxidation of Pu(III) and the H2O2/HNO3 driven reduction of Pu(IV). The INL-GTSI offers young researchers the unique chance to work directly with actinide bearing materials in a U. S. National Laboratory environment. Further topical areas of interest to the INL-GTSI include, but are not limited to, fundamental actinide properties, structure/property (electronic, magnetic, thermal) relations, actinide quantum criticality, f- electron interactions, electron correlations, computational studies, new phases, defect effects, interface interactions, isotope production and separation, forensic analytical chemistry, structure and dynamic properties of actinides in non-aqueous media, separations chemistry and kinetics for advanced nuclear fuel cycles, radiation effects, and innovative and advanced ligand design for complexation of the actinides.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Downscaling atmospheric chemistry simulations with physically consistent deep learning

Abstract. Recent advances in deep convolutional neural network (CNN)-based super resolution can be used to downscale atmospheric chemistry simulations with substantially higher accuracy than conventional downscaling methods. This work both demonstrates the downscaling capabilities of modern CNN-based single image super resolution and video super-resolution schemes and develops modifications to these schemes to ensure they are appropriate for use with physical science data. The CNN-based video super-resolution schemes in particular incur only 39 % to 54 % of the grid-cell-level error of interpolation schemes and generate outputs with extremely realistic small-scale variability based on multiple perceptual quality metrics while performing a large (8×10) increase in resolution in the spatial dimensions. Methods are introduced to strictly enforce physical conservation laws within CNNs, perform large and asymmetric resolution changes between common model grid resolutions, account for non-uniform grid-cell areas, super-resolve lognormally distributed datasets, and leverage additional inputs such as high-resolution climatologies and model state variables. High-resolution chemistry simulations are critical for modeling regional air quality and for understanding future climate, and CNN-based downscaling has the potential to generate these high-resolution simulations and ensembles at a fraction of the computational cost.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1994

Ion Chemistry in Atmospheric and Astrophysical Plasmas

There are many differences and also remarkable similarities between the ion chemistry and physics of planetary ionospheres and the ion chemistry and physics of astronomical environments beyond the solar system. In the early Universe, an expanded cooling gas of hydrogen and helium was embedded in the cosmic background radiation field and ionized by it. As the Universe cooled by adiabatic expansion, recombination occurred and molecular formation was driven by catalytic reactions involving the relict electrons and protons. Similar chemical processes are effective in the ionized zones of gaseous and planetary nebulae and in stellar winds where the ionization is due to radiation from the central stars, in the envelopes of supernovae where the ionization is initiated by the deposition of gamma-rays, in dissociative shocks where the ionization arises from electron impacts in a hot gas and in quasar broad-line region clouds where the quasar is responsible for the ionization. At high altitudes in the atmospheres of the Jovian planets, the main constituents are hydrogen and helium and the ion chemistry and physics is determined by the same processes, the source of the ionization being solar ultraviolet radiation and cosmic rays. After the collapse of the first distinct astronomical entities to emerge from the uniform flow, heavy elements were created by nuclear burning in the cores of the collapsed objects and distributed throughout the Universe by winds and explosions. The chemistry and physics became more complicated. Over 90 distinct molecular species have been identified in interstellar clouds where they are ionized globally by cosmic ray impacts and locally by radiation and shocks associated with star formation and evolution. Complex molecules have also been found in circumstellar shells of evolved stars. At intermediate and low altitudes in the Jovian atmospheres, the ion chemistry is complicated by the increasing abundance of heavy elements such as carbon, and an extensive array of complex molecules has been predicted. Reactions involving heavy elements dominate the structure of the ionspheres of the terrestrial planets and the satellites Titan and Triton.

Dalgarno, A.↗
NASA NTRS1974

Lunar Science Conference, 5th, Houston, Tex., March 18-22, 1974, Proceedings. Volume 1 - Mineralogy and petrology. Volume 2 Chemical and isotope analyses. Organic chemistry. Volume 3 - Physical properties

Numerous studies on the properties of the moon based on Apollo findings and samples are presented. Topics treated include ages of the lunar nearside light plains and maria, orange material in the Sulpicius Gallus formation at the southwestern edge of Mare Serenitatis, impact-induced fractionation in the lunar highlands, igneous rocks from Apollo 16 rake samples, experimental liquid line of descent and liquid immiscibility for basalt 70017, ion microprobe mass analysis of plagioclase from 'non-mare' lunar samples, grain size and the evolution of lunar soils, chemical composition of rocks and soils at Taurus-Littrow, the geochemical evolution of the moon, U-Th-Pb systematics of some Apollo 17 lunar samples and implications for a lunar basin excavation chronology, volatile-element systematics and green glass in Apollo 15 lunar soils, solar wind nitrogen and indigenous nitrogen in Apollo 17 lunar samples, lunar trapped xenon, solar flare and lunar surface process characterization at the Apollo 17 site, and the permanent and induced magnetic dipole moment of the moon. Individual items are announced in this issue.

Gose, W. A.↗
NASA NTRS1980

Chemical research projects office: An overview and bibliography, 1975-1980

The activities of the Chemical Research Projects Office at Ames Research Center, Moffett Field, California are reported. The office conducts basic and applied research in the fields of polymer chemistry, computational chemistry, polymer physics, and physical and organic chemistry. It works to identify the chemical research and technology required for solutions to problems of national urgency, synchronous with the aeronautic and space effort. It conducts interdisciplinary research on chemical problems, mainly in areas of macromolecular science and fire research. The office also acts as liaison with the engineering community and assures that relevant technology is made available to other NASA centers, agencies, and industry. Recent accomplishments are listed in this report. Activities of the three research groups, Polymer Research, Aircraft Operating and Safety, and Engineering Testing, are summarized. A complete bibliography which lists all Chemical Research Projects Office publications, contracts, grants, patents, and presentations from 1975 to 1980 is included.

Kourtides, D. A.↗
DOE OSTI2021

Reversing the Irreversible: Thermodynamic Stabilization of LiAlH 4 Nanoconfined Within a Nitrogen-Doped Carbon Host

A general problem when designing functional nanomaterials for energy storage is the lack of control over the stability and reactivity of metastable phases. Using the high-capacity hydrogen storage candidate LiAlH4 as an exemplar, we demonstrate an alternative approach to the thermodynamic stabilization of metastable metal hydrides by coordination to nitrogen binding sites within the nanopores of N-doped CMK-3 carbon (NCMK-3). The resulting LiAlH 4 @NCMK-3 material releases H 2 at temperatures as low as 126 °C with full decomposition below 240 °C, bypassing the usual Li 3 AlH 6 intermediate observed in bulk. Moreover, >80% of LiAlH 4 can be regenerated under 100 MPa H 2 , a feat previously thought to be impossible. Nitrogen sites are critical to these improvements, as no reversibility is observed with undoped CMK-3. Density functional theory predicts a drastically reduced Al–H bond dissociation energy and supports the observed change in the reaction pathway. Finally, the calculations also provide a rationale for the solid-state reversibility, which derives from the combined effects of nanoconfinement, Li adatom formation, and charge redistribution between the metal hydride and the host.

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

Lithium‐Containing Hybrid SEI Layer Enabling High Mass Loading and Anode‐Less Sodium Metal Batteries

Abstract The continuous rupturing and rebuilding of unstable solid electrolyte interphase (SEI) layer during cycling would block Na + diffusion and induce Na dendrite formation, ultimately limiting the practical application of high‐energy‐density sodium metal batteries. Herein, a hybrid SEI layer containing Li‐species is dexterously constructed on the surface of sodium metal anode. Li‐containing inorganic components (Li 3 N, LiF, and Li 2 CO 3 ) are introduced to stabilize the Na/electrolyte interface and enhance the mechanical and diffusion kinetic properties of the SEI layer, which can reduce the side reactions and gas generation, regulate Na + flux during cycling and promote rapid Na + migration for uniform dendrite‐free Na deposition. As a result, the constructed Na symmetric cells achieve low overpotential and long cycle life of 5900, 1800, and 500 h at current densities of 3, 10, and 30 mA cm −2 , respectively. Furthermore, the full cells paired with the Na₃V₂(PO₄)₃ cathode demonstrate high specific capacity and excellent cycle stability, even at an ultra‐high cathode loading of 39.3 mg cm −2 and a low N/P ratio (negative/positive electrode capacity ratio of 1.21).

Xia, Li [State Key Laboratory of Physical Chemistr↗
DOE OSTI2021

Corrosion of rebar in concrete. Part IV. On the theoretical basis of the chloride threshold

A theory is developed for calculating the chloride threshold (CT) from the Point Defect Model (PDM). CT is defined as the ratio [Cl - ]/[OH - ] at which the passivity breakdown voltage (E b ) equals the corrosion potential, ECP. CT is sensitive to the T, ECP, pH, and E b , because all four appear in the exponent X in CT = 10 X . Small uncertainties in these parameters translate into a large uncertainty in CT, emphasizing the need for accurate T, ECP, pH, and E b data. We demonstrate the theory by successfully calculating CT using data for selected systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Formation of a super-dense hydrogen monolayer on mesoporous silica

Adsorption on various adsorbents of hydrogen and helium at temperatures close to their boiling points shows, in some cases, unusually high monolayer capacities. The microscopic nature of these adsorbate phases at low temperatures has, however, remained challenging to characterize. Here, using high-resolution cryo-adsorption studies together with characterization by inelastic neutron scattering vibration spectroscopy, we show that, near its boiling point (~20 K), H 2 adsorbed on a well-ordered mesoporous silica forms a two-dimensional monolayer with a density more than twice that of bulk-solid H 2 , rather than a bilayer. Theoretical studies, based on thorough first-principles calculations, rationalize the formation of such a super-dense phase. The strong compression of the hydrogen surface layer is due to the excess of surface–hydrogen attraction over intermolecular hydrogen repulsion. Use of this super-dense hydrogen monolayer on an adsorbent might be a feasible option for the storage of hydrogen near its boiling point, compared with adsorption at 77 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗