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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Perovskite evolution on La modified Mn 1.5 Co 1.5 O 4 spinel through thermal ageing with enhanced oxidation activity: Is sintering always an issue?

Non-precious metal oxides have great potential in catalytic deep oxidation of emitted hydrocarbons to help address various environmental pollution concerns. However, sintering issue is a stumbling block in practical application upon long-term high-temperature operation or thermal shock experience. Herein, La was applied to modify Mn 1.5 Co 1.5 O 4 spinel to get a highly active oxidation catalyst with exceptional stability against high-temperature thermal ageing treatment. With thermal ageing at 750 °C for 100 h, the La modified Mn–Co composite reached 90 % conversion in toluene oxidation at 265 °C under the high WHSV of 120,000 mL g -1 h -1 , while this value increased to 312 °C over blank Mn–Co spinel. The addition of La not only inhibited the growth of spinel nanocrystals, but also brought about perovskite formation through sintering, generating perovskite-spinel interfaces, thus enhancing both activity and stability. Meanwhile, the La modified Mn–Co spinel exhibited superior performance in presence of water or sulfur dioxide after thermal ageing treatment. In conclusion, this work offers a versatile strategy to design anti-sintering and active oxidation nanocatalysts based on non-precious metal oxides for industrial applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Point Defects in Two-Dimensional Ruddlesden–Popper Perovskites Explored with Ab Initio Calculations

Two-dimensional Ruddlesden–Popper (RP) halide perovskites stand out as excellent layered materials with favorable optoelectronic properties for efficient light-emitting, spintronic, and other spin-related applications. However, properties often determined by defects are not well understood in these perovskite systems. This work investigates the ground state electronic structure of commonly formed defects in a typical RP perovskite structure by density functional theory. Our study reveals that these 2D perovskites generally retain their defect tolerance with limited perturbation of the electronic structure in the case of neutral-type point defects. In contrast, donor/acceptor defects induce deep midgap states, potentially causing harm to the material’s electronic performance. To retain positive intrinsic properties, the halide vacancies and interstitial defects should be avoided. The observed strong electron localization results in trap states and consequently leads to reduced device performance. Finally, this understanding can guide experimental efforts that aim for improved 2D halide perovskite-based device performance.

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

Methanol at Water–TiO 2 Interfaces: Free Energies of Water and Methanol Dissociation

Methanol adsorption on TiO 2 surfaces has long been studied due to its role in enhancing photocatalytic hydrogen evolution, yet how it modulates surface chemistry under aqueous conditions remains little understood. Using molecular dynamics with an ab initio-based deep neural network potential, we find that methanol adsorption induces markedly different effects on the aqueous surfaces of anatase and rutile, the two common phases of TiO 2 . In anatase, methanol adsorption significantly enhances water dissociation, which is otherwise rare at the neat water interface. This enhancement arises from an alternative dissociation pathway mediated by surface-bound methoxyl groups. In contrast, methanol adsorption tends to suppress water dissociation on rutile, replacing it with thermodynamically favored methanol dissociation. Overall, methanol adsorption in an aqueous environment alters not only the availability of key reactive intermediates involved in hydrogen evolution but also the hydrogen source, which turns out to be primarily methanol on rutile, whereas both water and methanol are consumed on anatase. These results provide mechanistic insights into the coupled roles of organic adsorbates and water at photocatalytic interfaces, with implications on how methanol enhances the activity of H 2 evolution.

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

Viscosity in water from first-principles and deep-neural-network simulations

Abstract We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory (DFT). In order to cope with the long simulation times necessary to achieve an acceptable statistical accuracy, our ab initio approach is enhanced with deep-neural-network potentials (NNP). This approach is first validated against AIMD results, obtained by using the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional and paying careful attention to crucial, yet often overlooked, aspects of the statistical data analysis. Then, we train a second NNP to a dataset generated from the Strongly Constrained and Appropriately Normed (SCAN) functional. Once the error resulting from the imperfect prediction of the melting line is offset by referring the simulated temperature to the theoretical melting one, our SCAN predictions of the shear viscosity of water are in very good agreement with experiments.

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

An interactive machine learning platform for analyzing multi-particle coincidence data from cold target recoil ion momentum spectroscopy

We present SCULPT (Supervised Clustering and Uncovering Latent Patterns with Training), a comprehensive software platform for analyzing tabulated high-dimensional multi-particle coincidence data from Cold Target Recoil Ion Momentum Spectroscopy (COLTRIMS) experiments. The software addresses critical challenges in modern momentum spectroscopy by integrating advanced machine learning techniques with physics-informed analysis in an interactive web-based environment. SCULPT implements uniform manifold approximation and projection for non-linear dimensionality reduction to reveal correlations in high-dimensional data. We also discuss potential extensions to deep autoencoders for feature learning and genetic programming for automated discovery of physically meaningful observables. A novel adaptive confidence scoring system provides quantitative reliability assessments by evaluating user-selected clustering quality metrics with predefined weights that reflect each metric’s robustness. The platform features configurable molecular profiles for different experimental systems, interactive visualization with selection tools, and comprehensive data filtering capabilities. Utilizing a subset of SCULPT’s capabilities, we analyze photo-double-ionization data measured using the COLTRIMS method for three-body dissociation of the D 2 O molecule, revealing distinct fragmentation channels and their correlations with physics parameters. The software’s modular architecture and web-based implementation make it accessible to the broader atomic and molecular physics community, significantly reducing the time required for complex multi-dimensional analyses. This opens the door to finding and isolating rare events exhibiting non-linear correlations on the fly during experimental measurements, which can help steer exploration and improve the efficiency of experiments.

Artificial neural networks↗
DOE OSTI2020

Tilted outer and inner structures in edge-on galaxies?

ABSTRACT Tilted and warped discs inside tilted dark matter haloes are predicted from numerical and semi-analytical studies. In this paper, we use deep imaging to demonstrate the likely existence of tilted outer structures in real galaxies. We consider two SB0 edge-on galaxies, NGC 4469 and NGC 4452, which exhibit apparent tilted outer discs with respect to the inner structure. In NGC 4469, this structure has a boxy shape, inclined by ΔPA ≈ 3° with respect to the inner disc, whereas NGC 4452 harbours a discy outer structure with ΔPA ≈ 6°. In spite of the different shapes, both structures have surface brightness profiles close to exponential and make a large contribution (∼30 per cent) to the total galaxy luminosity. In the case of NGC 4452, we propose that its tilted disc likely originates from a former fast tidal encounter (probably with IC 3381). For NGC 4469, a plausible explanation may also be galaxy harassment, which resulted in a tilted or even a tumbling dark matter halo. A less likely possibility is accretion of gas-rich satellites several Gyr ago. New deep observations may potentially reveal more such galaxies with tilted outer structures, especially in clusters. We also consider galaxies, mentioned in the literature, where a central component (a bar or a bulge) is tilted with respect to the stellar disc. According to our numerical simulations, one of the plausible explanations of such observed ‘tilts’ of the bulge/bar is a projection effect due to a not exactly edge-on orientation of the galaxy coupled with a skew angle of the triaxial bulge/bar.

Mosenkov, Aleksandr V.↗
DOE OSTI2020

Structure of disordered TiO 2 phases from ab initio based deep neural network simulations

Amorphous TiO 2 (a-TiO 2 ) is widely used in many fields, ranging from photo-electrochemistry to bio-engineering, hence detailed knowledge of its atomic structure is of scientific and technological interest. Here we use an ab initio-based deep neural network potential (DP) to simulate large scale atomic models of crystalline and disordered TiO 2 with molecular dynamics. Our DP reproduces the structural properties of all (11) TiO 2 crystalline phases, predicts the densities and structure factors of molten and amorphous TiO 2 with only a few percent deviation from experiments, and describes the pressure dependence of the amorphous structure in agreement with recent observations. Furthermore, it can be extended to model additional structures and compositions and can be thus of great value in the study of TiO 2 -based (nano-)materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

TEAMER: FOSWEC Mooring Modeling and Analysis, Post Access Report and Data

Floating oscillating surge wave energy converters (FOSWECs) offer several advantages over bottom-hinged oscillating surge wave energy converters, including large wave potential at deep-water sites with fewer permitting and environmental concerns outside territorial waters. As a team, Stevens Institute of Technology, Virginia Tech and Resolute Marine Energy are designing a 100 kW FOSWEC with DOE support (2020-2021) for the PacWave test site "PacWave". The proposed FOSWEC consists of a floating platform, two pivoting flaps, and an innovative power-take-off (PTO). The distance between the two flaps is around half the typical wavelength, resulting in out-of-phase motion and a reduction in motion of the frame and mooring loads. The overall goal of the project is to design, build, deploy and analyze a 1:2 scale (100-kW annual averaged electrical power output) device with reduced levelized cost of energy (LCOE) and peak-to-average power ratio, through the co-design and control of the PTO, WEC, and floating platform. This submission includes a Post Access Report and data for the project of Mooring Modeling and Analysis for Floating Oscillating Surge Wave Energy Converter that Powers Marine Aquaculture of RFTS2 (request for technical support). The data are used to generate all figures in the Post Access Report. Project was a collaboration between Virginia Tech and the National Renewable Energy Lab, with funding from TEAMER.

16 TIDAL AND WAVE POWER↗
DOE OSTI2026

Daily evapotranspiration changes during heatwaves at 32 NEON sites, 2019-2021

This dataset provides partitioned evapotranspiration (ET, the combined loss of water from soil and plant surfaces) anomalies during heatwave events—soil evaporation (E) and transpiration (T)—for 268 heatwave events across 32 National Ecological Observatory Network (NEON) flux sites in the contiguous United States from 2019–2021. Using an ensemble of four high-frequency turbulence methods (Flux-variance Similarity, Conditional Eddy Covariance [CEC], CEC with Water-Use Efficiency, and Conditional Eddy Accumulation; see Zahn and Bou-Zeid 2024), half-hourly transpiration-to-evapotranspiration (T/ET) ratios were derived from 20 hertz (Hz, cycles per second) eddy covariance measurements of carbon dioxide (CO₂) and water vapor (H₂O) concentrations. The dataset spans six vegetation types including evergreen and deciduous forests, grasslands, cultivated crops, shrublands, and emergent herbaceous wetlands. Data Package Contents: The dataset includes a single CSV (comma-separated values) file containing daily anomalies (deviations from baseline conditions) for transpiration (Delta_T), evaporation (Delta_E), total evapotranspiration (Delta_ET), and T/ET ratio (Delta_T_ET) during each day of identified heatwave events. The file also includes site codes, dates, heatwave event identifiers, and day-of-heatwave indicators. The CSV file can be opened with spreadsheet software (Microsoft Excel, Google Sheets) or programming environments (Python, R, MATLAB). This resource enables researchers to investigate ecosystem-specific responses to thermal extremes, validate land surface model partitioning of ET fluxes, and examine feedbacks between water cycling and surface energy balance during heatwaves. The dataset is particularly valuable for studies linking vegetation hydraulic strategies to climate resilience, as it captures the divergent responses of shallow-rooted versus deep-rooted ecosystems. Potential applications include improving drought early warning systems, informing irrigation management strategies, and advancing our mechanistic understanding of land-atmosphere interactions under extreme heat conditions.

Day of Heatwave↗
DOE OSTI2020

Structure and Stability of Iron Fluoride at High Pressure–Temperature and Implication for a New Reservoir of Fluorine in the Deep Earth

Fluorine (F) is the most abundant halogen in the bulk silicate Earth. F plays an important role in geochemical and biological systems, but its abundance and distribution in the terrestrial mantle are still unclear. Recent studies suggested that F reservoirs in the deep mantle are potentially hosted in terrestrial oxide minerals, especially in aluminous bridgmanite. However, the knowledge about the formation and stability field of fluoride in the Earth’s interior is rare. In this study, we combine in situ laser-heated diamond anvil cell, synchrotron X-ray diffraction, and first-principles structure search to show that a new tetragonal structure of FeF 3 is stable at pressures of 78–130 GPa and temperatures up to ~1900 K. Simulation predicted the tetragonal phase takes a much denser structure due to the rotation of FeF 6 octahedral units. The equations of states of tetragonal FeF3 are determined by experiment and verified by simulation. Our results indicate that FeF 3 can be a potential key phase for storing F in the Earth’s lower mantle and may explain some mantle-derived magma with high F concentration.

58 GEOSCIENCES↗
DOE OSTI2021

Evolution of the Thermodynamic Properties of Clusters of Galaxies out to Redshift of 1.8

The thermodynamic properties of the hot plasma in galaxy clusters retains information on the processes leading to the formation and evolution of the gas in their deep, dark matter potential wells. These processes are dictated not only by gravity but also by gas physics, e.g. AGN feedback and turbulence. Here, we study the thermodynamic properties, e.g. density, temperature, pressure, and entropy, of the most massive and the most distant (z > 1.2) SPT-selected clusters, and compare them with those of the nearby clusters (z < 0.1) to constrain their evolution as a function of time and radius. We find that thermodynamic properties in the outskirts of high redshift clusters are remarkably similar to the low redshift clusters, and their evolution follows the prediction of the self-similar model. Their intrinsic scatter is larger, indicating that the physical properties that lead to the formation and virialization of cluster outskirts show evolving variance. On the other hand, thermodynamic properties in the cluster cores deviates significantly from self-similarity indicating that the processes that regulate the core are already in place in these very high redshift clusters. This result is supported by the unevolving physical scatter of all thermodynamic quantities in cluster cores.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1981

Radio emission in the directions of cD and related galaxies in poor clusters. III - VLA observations at 20 cm

VLA radio maps and optical identifications of a sample of sources in the directions of 21 Yerkes poor cluster fields are presented. The majority of the cluster radio sources are associated with the dominant D or cD galaxies (approximately 70 percent). Our analysis of dominant galaxies in rich and poor clusters indicates that these giant galaxies are much more often radio emitters (approximately 25 percent of cD's are radio active in the poor clusters), have steeper radio spectra, and have simpler radio morphologies (i.e., double or other linear structure) than other less bright ellipticals. A strong continuum of radio properties in cD galaxies is seen from rich to poor clusters. It is speculated that the location of these dominant galaxies at the cluster centers (i.e., at the bottom of a deep, isolated gravitational potential well) is the crucial factor in explaining their multifrequency activity. Galaxy cannibalism and gas infall models as fueling mechanisms for the observed radio and X-ray emission are discussed

Burns, J. O.↗
NASA NTRS1983

Accreting degenerate dwarfs in close binary systems

Advances in the study of cataclysmic variables made during the past few years are reviewed. The classification of cataclysmic binaries and their dynamic properties are summarized. The hard and soft X-ray emission from these objects is discussed, and two alternative accretion geometries for producing this radiation from deep in the potential well of the degenerate dwarf are considered. The ultraviolet and optical spectrum is addressed, including disk emission and contributions from the companion star. Magnetic fields in cataclysmic variables are discussed, and the temporal behavior of these stars is addressed, including periodic modulations associated with orbital motion and rotation as well as flickering and pulsation reflecting the mass transfer process and the dynamics of matter near the surface of the accreting star. The outburst process is considered, including classical novae, recurrent novae, and dwarf novae.

Cordova, F. A.↗
NASA NTRS1993

The Guitar nebula - A bow shock from a slow-spin, high-velocity neutron star

The discovery is reported of a prominent nebula produced by the motion of a high-velocity pulsar, PSR 2224 + 65, through partially neutral gas. The pulsar's transverse speed of over about 800 km/s makes it arguably the fastest known star in the Galaxy and guarantees that it will ultimately escape the Galactic potential well. A deep H-alpha image reveals a bright head and a giant limb-brightened 'body' whose variable width suggests that the ambient interstellar gas has density variations on length scales less than 0.1 pc. Thermalization of shock energy occurs at a rate of about 0.01 times the pulsar's spindown loss rate. These observations provide some insights into the likelihood of finding shocks around other pulsars and the use of nebulae to find high-velocity neutron stars either not acting as pulsars or with their radiation beamed away from the earth.

Cordes, James M.↗
NASA NTRS1999

Interpreting Broad Double-Peaked Emission Lines in Active Galactic Nuclei

The principal objectives of this project were to probe the inner regions of active galactic nuclei and to test general relativity in the strong-field limit. The approach takes advantage of broad atomic line emission observed from material deep in the potential well of an active galactic nucleus which contains key information as to the physics of the system. Line profiles in a wide range of wavebands from optical to X-ray have provided compelling evidence of the existence of a relativistic accretion disk around a supermassive black hole in a number of galaxies. The simplest model posits a geometrically thin disk in Keplerian orbit, with general relativistic effects in evidence. This model is the point of departure for the proposed work. We developed a high-performance numerical code to calculate photon trajectories in a Schwarzschild or Kerr metric and implemented it on parallel supercomputers. This code includes a general purpose ray tracer that calculates line profiles, light curves, and other observable quantities for a wide variety of emitter configurations. The versatility comes from the fact that the ray tracing algorithm does not depend on any symmetries regarding emitter locations. The speed comes from parallel implementation which enables us to sample hitherto unattainable volumes of disk model parameter space. During the period 1 March 1997 through 28 February 1998, two papers, supported in whole or in part by this grant, were published in refereed journals. They are reproduced in their entirety in the next two sections of this report.

Halpern, Jules↗
NASA NTRS2000

The State, Potential Distribution, and Biological Implications of Methane in the Martian Crust

The search for life on Mars has recently focused on its potential survival in deep (>2 km) subpermafrost aquifers where anaerobic bacteria, similar to those found in deep subsurface ecosystems on Earth, may have survived in an environment that has remained stable for billions of years. An anticipated by-product of this biological activity is methane. The detection of large deposits of methane gas and hydrate in the Martian cryosphere, or as emissions from deep fracture zones, would provide persuasive evidence of indigenous life and confirm the presence of a valuable in situ resource for use by future human explorers.

Max, Michael D.↗
NASA NTRS2006

Gravitational Rocket from the Merging Massive Black Hole Binaries

Coalescing massive black hole binaries are expected to be among the most fascinating gravitational wave sources, observable by the NASA/ESA LISA detector. Not only will the merger events reveal the rich phenomenology of extremely strong and dynamical gravity deep inside the potential wells at the centers of galaxies (thus providing an excellent testing ground for general relativity), it will also make important contributions to the astrophysics of massive black hole evolutions. Typical black hole mergers involve asymmetric radiation of gravitational waves and lose linear momentum as well as energy and angular momentum. As a result, the merger remnant receives a kick from the GW emission: a gravitational rocket effect. High kick velocities (higher than the escape velocities of the host structure) would have a strong impact on our understanding of how massive black holes have evolved over time and, in particular, on the estimates of the merger rate for LISA. The main difficulties in calculations of the kick velocities has been in the last moments of the merger where the full theory of general relativity must be employed to accurately model the black hole dynamics. I describe a recent calculation of the kick velocities from numerical relativity simulations of the merging black hole binaries.

Choi, Dale↗