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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Dispatch Manager for NEML2 Constitutive Model Calculations Embedded in MOOSE

This report describes the extended capabilities of the NEML2 constitutive modeling library, including a flexible and efficient work dispatching system designed to leverage both CPU and GPU resources. This enhancement addresses one of the primary computational challenges in large-scale simulations: the ability to distribute and execute batches of material model evaluations across heterogeneous computing devices. The new dispatch system introduces a modular set of dispatcher and scheduler classes that coordinate the flow of data and execution between devices. The dispatcher is responsible for efficiently packaging work, managing device-specific memory operations, and synchronizing results. This modularity allows for extensibility, making it straightforward to integrate additional computing backends in the future. From an implementation standpoint, the dispatcher system interfaces seamlessly with NEML2's existing models. They handle device-aware tensor operations, optimize memory transfers, and support asynchronous execution when applicable. This design ensures that batches of material points can be evaluated concurrently, substantially improving throughput compared to previous single-device or serial implementations. These improvements not only enhance the raw performance of NEML2 but also improve its usability in multiscale and high-fidelity simulations, where the simultaneous evaluation of large material point batches is critical. Benchmarks included in the report demonstrate the system’s scalability, highlighting its effectiveness when leveraging modern GPU architectures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1995

Fire safety experiments on MIR Orbital Station

The process of heterogeneous combustion of most materials under zero-g without forced motion of air is practically impossible. However, ventilation is required to support astronauts' life and cool equipment. The presence of ventilation flows in station compartments at accidental ignition can cause a fire. An additional, but exceedingly important parameter of the fire risk of solid materials under zero-g is the minimum air gas velocity at which the extinction of materials occurs. Therefore, the conception of fire safety can be based on temporarily lowering the intensity of ventilation and even turning it off. The information on the limiting conditions of combustion under natural conditions is needed from both scientific and practical points of view. It will enable us to judge the reliability of results of ground-based investigations and develop a conception of fire safety of inhabited sealed compartments of space stations to by provided be means of nontraditional and highly-effective methods without both employing large quantities of fire-extinguishing compounds and hard restrictions on use of polymers. In this connection, an experimental installation was created to study the process of heterogeneous combustion of solid non-metals and to determine the conditions of its extinction under microgravity. This installation was delivered to the orbital station 'Mir' and the cosmonauts Viktorenko and Kondakova performed initial experiments on it in late 1994. The experimental installation consists of a combustion chamber with an electrical systems for ignition of samples, a device for cleaning air from combustion products, an air suction unit, air pipes and a control panel. The whole experiment is controlled by telemetry and recorded with two video cameras located at two different places. Besides the picture, parameters are recorded to determine the velocity of the air flow incoming to the samples, the time points of switching on/off the devices, etc. The combustion chamber temperature is also controlled. The main objectives of experiments of this series were as follows: (1) verification of the reliability of the installation in orbital flight; (2) verification of the experimental procedure; and (3) investigation of combustion of two types of materials under microgravity at various velocities of the incoming air flow.

Egorov, S. D.↗
DOE OSTI2024

Heterogeneous Morphologies and Hardness of Co-Sputtered Thin Films of Concentrated Cu-Mo-W Alloys

Heterogeneous microstructures in Cu-Mo-W alloy thin films formed by magnetron co-sputtering immiscible elements with concentrated compositions are characterized using scanning transmission electron microscopy (STEM) and nanoindentation. In this work, we modified the phase separated structure of a Cu-Mo immiscible system by adding W, which impedes surface diffusion during film growth. The heterogeneous microstructures in the Cu-Mo-W ternary system exhibited bicontinuous matrices and agglomerates composed of Mo(W)-rich phase. This is unique, as these are the slower-diffusing species, contrasting past reports of binary Cu-Mo thin films that exhibited Cu-rich agglomerates. The bicontinuous matrices comprised of Cu-rich and Mo(W)-rich phases exhibited bilayer thicknesses of less than 5 nm. The hardness of these thin films measured using nanoindentation is reported and compared to similar multilayers and nanocomposites in binary systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Preventing Loss of Selectivity during the Oxidative Dehydrogenation of Propane over Supported Vanadium Catalysts

Supported vanadium materials are promising catalysts for the oxidative dehydrogenation of propane to propylene (ODHP), but a lack of mechanistic understanding limits the rational design of catalysts with improved propylene selectivity. Adding Ta to V/SiO 2 increases the propylene selectivity, as well as the activity, leading to superior performance compared to state-of-the-art boron-based systems. In this contribution, we utilize this surprising promotional effect of Ta to elucidate key elements of the mechanistic cycle. Through a combination of characterization techniques, computational modeling, and kinetic experiments, we show that the catalytic cycle over V/SiO 2 likely involves the formation of an isopropyl alcohol intermediate, the fate of which is in kinetic competition between subsequent dehydration to propylene or further oxidation. Furthermore, we show that the relatively facile propylene overoxidation observed for these materials occurs via the epoxidation of propylene by a proposed peroxovanadium intermediate, rather than the abstraction of propylene’s allylic C–H bond as previously assumed. Using these key mechanistic features, we rationalize the enhanced selectivity and activity of Ta promotion. In conclusion, our mechanistic framework offers avenues for future catalyst development to improve supported vanadium materials for ODHP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Leveraging Large Language Models for Understanding Fundamental Principles of Catalysis

Heterogeneous catalysis presents a distinct challenge for artificial intelligence (AI). Data sets are often small and inconsistently reported, catalyst representations are not standardized, and extracting fundamental knowledge requires integrating performance data, spectroscopic characterizations, and mechanistic models across multiple scales. Language offers a unifying representation across these modalities, making catalysis well suited for leveraging large language models (LLMs). By standardizing how catalytic data is represented, LLMs make dispersed experimental results more accessible to downstream statistical modeling. In this perspective, we focus our discussion around three opportunities where LLMs can significantly contribute to catalysis: (1) text to properties; (2) text to structure; and (3) text to mechanistic models. The discussion is followed by a perspective section on LLM-readiness of data, aligning LLM outputs with scientific correctness, and bridging lab-scale discovery to industrial deployment. Across each area, the most productive applications couple dispersed chemical knowledge with physics-grounded validation to produce verifiable hypotheses and actionable representations.

Catalysts↗
DOE OSTI2025

Spatial Heterogenous Redox Couples Degradation in Sodium-Ion Battery Cathode Materials and the Mitigation of Voltage Fade by Blocking Oxygen Release

The use of anionic redox has become a new paradigm for improving the energy density of rechargeable batteries, which is essential for improving the market competitiveness of sodium-ion batteries. However, issues such as voltage attenuation and cycling stability degradation persist in layered oxide anion redox cathode materials. Here, in this study, we systematically investigate the classic Na-ion cathode material Na 0.6 Li 0.2 Mn 0.8 O 2 , and the primary causes of voltage decay are identified as the activation of cations and the reduction in anion redox activity. In addition, the activation of cations is closely associated with anion reactions. Through the application of sophisticated multiscale synchrotron absorption spectroscopy and imaging techniques, we have identified a pronounced pattern of spatially dependent degradation in the evolution of redox couples, which is more evident from the material’s surface to its core. With this understanding, we introduced a surface fluorination approach that modulates the local chemical coordination environment. This strategy increases the formation energy of surface oxygen vacancies and locks transition metals oxide state. Consequently, it enables more reversible anionic redox reactions, which block the spatial progression of degradation and mitigates voltage decay.

25 ENERGY STORAGE↗
DOE OSTI2025

Green's function fast multipole method for continuum mechanics (SM-FMM)

Solid Mechanics Fast Multipole Method based on elastic Green's function and accelerated using FFTs The code calculates the mechanical fields (stress and strain) for a heterogeneous elasto-plastic material unit cell under quasi-static conditions (no dynamic effects). The fields are calculated using a Green's function method, where the strain field is given by a discrete convolution of Green's operator with an auxiliary stress field. The convolution is calculated using the fast multipole method.

Zecevic, Miroslav↗
NASA NTRS1975

Lunar soil and surface processes studies

Glass particles in lunar soil were characterized and compared to terrestrial analogues. In addition, useful information was obtained concerning the nature of lunar surface processes (e.g. volcanism and impact), maturity of soils and chemistry and heterogeneity of lunar surface material. It is felt, however, that the most important result of the study was that it demonstrated that the investigation of glass particles from the regolith of planetary bodies with little or no atmospheres can be a powerful method for learning about the surface processes and chemistry of planetary surfaces. Thus, the return of samples from other planetary bodies (especially the terrestrial planets and asteroids) using unmanned spacecraft is urged.

Glass, B. P.↗
NASA NTRS1984

Composition and origin of enstatite in E chondrites

A petrologic and electron-probe study of enstatite in six EH3, 4, and 5 chondrites, including the previously undescribed Allan Hills A77156, provides no support for Leitch and Smith's (1982) model in which crystals and liquids from two chemically distinct, partially molten planetesimals are mixed. It is found that Cr and Mn concentrations in enstatite grains in matrix and chondrules are not uniquely defined by their cathodoluminescence color. Wide variations in enstatite compositions among chondrules may partly reflect heterogeneities in the precursor material. However, correlated variations of Cr, Mn, and Fe concentrations in enstatite are probably largely due to fractionation during chondrule crystallization. The inverse correlation of petrologic type with minor element concentrations in enstatite appears to be a metamorphic effect.

Mckinley, S. G.↗
NASA NTRS1984

Dynamic crystallization of silicate melts

Two types of furnaces with differing temperature range capabilities were used to provide variations in melt temperatures and cooling rates in a study of the effects of heterogeneous nucleation on crystallization. Materials of chondrule composition were used to further understanding of how the disequilibrium features displayed by minerals in rocks are formed. Results show that the textures of natural chondrules were duplicated. It is concluded that the melt history is dominant over cooling rate and composition in controlling texture. The importance of nuclei, which are most readily derived from preexisting crystalline material, support an origin for natural chondrules based on remelting of crystalline material. This would be compatible with a simple, uniform chondrule forming process having only slight variations in thermal histories resulting in the wide range of textures.

Russell, W. J.↗
NASA NTRS1985

Evaluation of results of cell electrophoresis experiments on space shuttle STS-3 including pre-flight and post-flight laboratory experiments

The objectives of the red blood cell experiments were to provide a visual check on the electrophoretic process and especially electroosmotic flow in space as well as to provide test separations of non-degradable standard particles for comparison with the separations of the three viable cell types studied on the Apollo-Soyuz Test Project. Determination of the maximum concentrations of cells that can be separated in column electrophore was a significant goal. Two of the eight columns were available for red cell experiments, so two concentrations of human and rabbit RBC mixtures were used. The objectives of another experiment were to evaluate the reproducibility of microgravity electrophoretic separation of living kidney cells, to separate cells with highly viability despite two freeze-thaw cycles, and to optimize the physical conditions of cell separation. Owing to the uncertain heterogeneity of the starting material, the experimental design does not assess resolution in microgravity, but improved separability was sought in comparison to density-gradient electrophoresis or continuous-flow electrophoresis. Efforts were made to increase cell yield and cell viability and to assess reproducibility directly.

Todd, P. W.↗
NASA NTRS2003

Early Petrologic Processes on the Ureilite Parent Body

We present a petrographic and petrologic analysis of 21 olivine-pigeonite ureilites, along with new experimental results on melt compositions predicted to be in equilibrium with ureilite compositions. We conclude that these ureilites are the residues of a partial melting/smelting event. Textural evidence preserved in olivine and pigeonite record the extent of primary smelting. In pigeonite cores, we observe fine trains of iron metal inclusions that formed by the reduction of olivine to pigeonite and metal during primary smelting. Olivine cores lack metal inclusions but the outer grain boundaries are variably reduced by a late-stage reduction event. The modal proportion of pigeonite and percentage of olivine affected by late stage reduction are inversely related and provide an estimation of the degree of primary smelting during ureilite petrogenesis. In our sample suite, this correlation holds for 16 of the 21 samples examined. Olivine-pigeonite-liquid phase equilibrium constraints are used to obtain temperature estimates for the ureilite samples examined. Inferred smelting temperatures range from approximately 1150 C to just over 1300 C and span the range of estimates published for ureilites containing two or more pyroxenes. Temperature is also positively correlated with modal percent pigeonite. Smelting temperature is inversely correlated with smelting depth--the hottest olivine-pigeonite ureilites coming from the shallowest depth in the ureilite parent body. The highest temperature samples also have oxygen isotopic signatures that fall toward the refractory inclusion-rich end of the carbonaceous chondrite-anhydrous mineral (CCAM) slope 1 mixing line. These temperature-depth variations in the ureilite parent body could have been created by a heterogeneous distribution of heat producing elements, which would indicate that isotopic heterogeneities existed in the material from which the ureilite parent body was assembled.

Singletary, S. J.↗
NASA NTRSDate not supplied

Reflectance spectra measurement plan of captured samples from Ryugu: current status

Hayabusa2 spacecraft is equipped with Optical Navigation Camera (ONC) andNear-infrared Spectrometer (NIRS3), and has obtained reflectance spectra of the C-type near-Earth asteroid Ryugu over a wavelength range of 0.40–0.95 μm and 1.8–3.2 μm, respectively. It was revealed that Ryugu exhibits globally very low albedo (less than 0.02 at 0.55 and 2.0 μm), a slightly positive spectral slope, and an ubiquitous weak but sharp OH absorption band centered at 2.72 μm,showing a little regional heterogeneities. Thus, the surface material of Ryugu can be estimated as relatively similar to moderately heated carbonaceous chondrites, e.g., moderately dehydrated CI and CM, and enriched in carbon (Kitazato et al., 2019; Sugita et al., 2019; Tatsumi et al., 2020).Hayabusa2 successfully has performed twice touch down operations, and the captured sample will be brought back to the Earth in late 2020 (Morota et al., 2020; Tachibana et al., in preparation). To clarify Ryugu’s mineralogical and physicochemical properties and their varieties, effective for spectral characteristics obtained by ONC and NIRS3, several grains are planned to be distributed to several primary analysis groups. In this study, we report the current status of our spectral analysis plan in Hayabusa2 MINeralogy and PETrology of coarse grains (MIN-PET CG) team led by T. Nakamura, and the latest rehearsal analysis result using carbonaceous chondrite samples. MIN-PET CG rehearsal measurements have been performed to obtain detailed spectral properties of Ryugu grains with diverse spatial resolutions ranging from μm to mm scale or larger; using a few mm size polished CM sample with several microscopic imaging spectrometers covering various spatial range; with 200 μmor finer spatial resolution at Institut d’Astrophysique Spatiale, ~50 and 150 μm spatial resolution invisible and IR ranges at Brown University, and with 40 μm or larger spatial resolution at Tohoku University, and using mm-size CM and CI grains with a diffuse reflectance spectrometer with a few mm resolution at Tohoku University. Diffuse reflectance spectroscopy measurements undergo to use several mm-size CM or CI chondrite grains with Bruker VERTEX 70v, which covers ~0.38–15 μm in wavelength. To keep returned samples out of atmosphere avoiding any terrestrial contamination, wehave prepared an air shutoff cell to put samples and standard materials together kept in a N2 purged condition (Amano et al., 2020). Samples are Murchison CM chondrite showing typically ~5%reflectance with a strong OH absorption band at ~2.8 μm, and laboratory heated CI chondrite showing~3% reflectance, and a weak OH absorption band at ~2.7 μm. We will perform (1) fixed angle condition as laboratory standard setting at incident, emission, and phase angles of 30°, 0°, 30°, or 0°,30°, 30°, and (2) various angle conditions for photometric corrections. Future lab analyses of samples returned from Ryugu will provide direct and detailed information on the mineralogical and physicochemical properties of Ryugu, and relationship of spectral characteristics obtained by remote sensing and laboratory instruments.

M. Matsuoka↗
NASA NTRS2022

Validation of a High-Fidelity Supersonic Parachute Inflation Dynamics Model and Best Practice

The parachute inflation dynamics (PID) of a Disk-Gap-Band (DGB) parachute system travelling at supersonic velocities in the high-altitude Earth atmosphere is simulated using a high-fidelity, multiphysics, massively-parallel computational framework. The sensitivity of the simulation results with respect to critical modelling and simulation parameters, including the fluid mechanical governing equations (Euler vs Navier-Stokes with RANS turbulence closure vs Navier-Stokes with LES turbulence closer), the interaction between the flow and the suspension lines (accounted for vs not accounted for), the dynamics of the payload (restrained vs free), and the material model of the heterogeneous fabric canopy (Saint-Venant Kirchoff vs mechanics-informed multiscale neural network), is extensively investigated. The parameter investigation is enabled by advancements to the state-of-the-art in the modelling and simulation of the supersonic parachute inflation process, which are presented as part of the computational framework. The predictive quality of the computational framework in the context of supersonic PID is validated by comparison of the simulation results with the experimental results from NASA’s Advanced Supersonic Parachute Research (ASPIRE) project. Through the validation, best practices for the modelling and simulation of supersonic PID are developed and proposed.

Rabinovitch, Jason↗
DOE OSTI2025

Mapping strain and structural heterogeneities around bubbles in amorphous ionically conductive Bi 2 O 3

While amorphous materials are often approximated to have a statistically homogeneous atomic structure, they frequently exhibit localized structural heterogeneity that challenges simplified models. This study uses 4D scanning transmission electron microscopy to investigate the strain and structural modifications around gas bubbles in amorphous Bi 2 O 3 induced by argon irradiation. We present a method for determining strain fields surrounding bubbles that can be used to measure the internal pressure of the gas. Compressive strain is observed around the cavities, with higher-order crystalline symmetries emerging near the cavity interfaces, suggesting paracrystalline ordering as a result of bubble coarsening. This ordering, along with a compressive strain gradient, indicates that gas bubbles induce significant localized changes in atomic packing. By analyzing strain fields with maximum compressive strains of 3%, we estimate a lower bound on the internal pressure of the bubbles at 2.5 GPa. These findings provide insight into the complex structural behavior of amorphous materials under stress, particularly in systems with gas inclusions, and offer new methods for probing the local atomic structure in disordered materials. Although considering structural heterogeneity in amorphous systems is non-trivial, these features have crucial impacts on material functionalities, such as mechanical strength, ionic conductivity, and electronic mobility.

36 MATERIALS SCIENCE↗