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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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184 records · Page 6
All sourcesNASA NTRSDOE OSTI
NASA NTRS1965

Aerodynamic Design of Axial Flow Compressors

An overview of 'Aerodynamic systems design of axial flow compressors' is presented. Numerous chapters cover topics such as compressor design, potential and viscous flow in two dimensional cascades, compressor stall and blade vibration, and compressor flow theory. Theoretical aspects of flow are also covered. This work is based substantially on a three-volume Confidential Research Memorandum f h t issued by the National Advisory Committee for Aeronautics in 1956 and declassified in .1958 for release to the general public. The material, which was of a fundamental character, has been updated for the present edition in the light of subsequent developments in the field and has been carefully reexamined for current validity by members of the staff of the NASA Lewis Research Center, Cleveland, Ohio. It is now published for the first time in a single volume to meet continuing demand for the information and to make it readily available in convenient form to the engineering community both within and outside the National Aeronautics and Space Administration.

Axial flow compressor↗
NASA NTRS2026

Diffusion Quantum Monte Carlo Calculation of the Austenite and Martensite Phases of NiTi

NiTi is a promising material for smart and active technologies due to its exhibition of the shape memory effect, superelasticity, and biocompatibility. The shape memory effect is tied to the reversible transition between the austenite and martensite phases. A major research direction is to alloy NiTi with Zr, Hf, Pd, Pt, etc., in order to tune the martensitic transition temperature (MTT). Modeling the MTT from first principles is challenging because the lattice dynamics is complicated by anharmonicity and various low-energy structures. Using density functional theory, the energy difference between the austenite and martensite phases of NiTi varies by up to 100 meV/atom depending on the choice of density functional, which is of the same order of the energy difference itself. Consequently, free energy calculations with different functionals can result in estimates of the MTT that vary by several hundred K. Using diffusion quantum Monte Carlo, we calculated the energy difference between the B2 and B19' structures of NiTi to be 70.9 +- 2.5 meV/atom.

Kevin K Ly↗
DOE OSTI2026

A generative machine learning model for designing metal hydrides applied to hydrogen storage

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized hydrides, which constrains the discovery of optimal candidates. This work presents a framework that integrates causal discovery with a lightweight generative machine learning model to generate novel metal hydride candidates that may not exist in current databases. Using a dataset of 450 samples (270 training, 90 validation, and 90 testing), the model generates 1000 candidates. After ranking and filtering, six previously unreported chemical formulas and crystal structures are identified, four of which are validated by density functional theory simulations and show strong potential for future experimental investigation. Overall, the proposed framework provides a scalable and time-efficient approach for expanding hydrogen storage datasets and accelerating materials discovery.

generative model↗
DOE OSTI2025

Wide-ranging predictions of new stable compounds powered by recommendation engines

The computational search for new stable inorganic compounds is faster than ever, thanks to high-throughput density functional theory (DFT). However, stable compound searches remain highly expensive because of the enormous search space and the cost of DFT calculations. To aid these searches, recommendation engines have been developed. We conduct a systematic comparison of the performance of previously developed recommendation engines, specifically ones based on elemental substitution, data mining, and neural network prediction of formation enthalpy. After identifying ways to improve the recommendation engines, we find the neural network to be superior at recommending stable Heusler compounds. Armed with improved recommendation engines, we identify tens of thousands of compounds that are stable at zero temperature and pressure, now available in the Open Quantum Materials Database. We summarize this diverse pool of compounds, including the elusive mixed anion compounds, and two of their many applications: thermoelectricity and solar thermochemical fuel production.

Science & Technology - Other Topics↗
DOE OSTI2026

Few is different: deciphering many-body dynamics in mesoscopic quantum gases

Emergent macroscopic descriptions of matter, such as hydrodynamics, are central to our description of complex physical systems across a wide spectrum of energy scales. The conventional understanding of these many-body phenomena has recently been shaken by a number of experimental findings. Collective behavior of matter has been observed in mesoscopic systems, such as high-energy hadron–hadron collisions, or ultracold gases with only a few strongly interacting fermions. In such systems, the separation of scales between macroscopic and microscopic dynamics (at the heart of any effective theory) is inapplicable. To address the conceptual challenges that arise from these observations and explore the universality of emergent descriptions of matter, the EMMI Rapid Reaction Task Force was assembled. This document summarizes the RRTF discussions on recent theoretical and experimental advances in this rapidly developing field. Leveraging technological breakthroughs in the control of quantum systems, we can now quantitatively explore what it means for a system to exhibit behavior beyond the sum of its individual parts. In particular, the report highlights how the (in)applicability of hydrodynamics and other effective theories can be probed across three principal frontiers: the size frontier, the equilibrium frontier, and the interaction frontier.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1977

The Chemical Composition of the Cores of the Terrestrial Planets and the Moon

Using models of the quasi-chemical theory of solutions, the activity coefficients of silicon are calculated in the melts Fe-Si, Ni-Si, and Fe-Ni-Si. The calculated free energies of solution of liquid nickel and silicon in liquid iron in the interval 0 to 1400 kbar and 1500 to 4000 K, shows that Fe-Ni-Si alloy is stable under the conditions of the outer core of the Earth and the cores of the terrestrial planets. The oxidation-reduction conditions are studied, and the fugacity of oxygen in the mantles of the planets and at the core-mantle boundary are calculated. The mechanism of reduction of silicon is analyzed over a broad interval of P and T. The interaction between the matter of the core and mantle is studied, resulting in the extraction of silicon from the mantle and its solution in the material of the core. It is concluded that silicon can enter into the composition of the outer core of the Earth and Venus, but probably does not enter into the composition of the cores of Mercury, Mars, and the Moon, if in fact the latter possesses one.

O L Kuskov↗
NASA NTRS1984

Nickel-iron battery system safety

The generated flow rates of gaseous hydrogen and gaseous oxygen from an electrical vehicle nickel-iron battery system were determined and used to evaluate the flame quenching capabilities of several candidate devices to prevent flame propagation within batteries having central watering/venting systems. The battery generated hydrogen and oxygen gases were measured for a complete charge and discharge cycle. The data correlates well with accepted theory during strong overcharge conditions indicating that the measurements are valid for other portions of the cycle. Tests confirm that the gas mixture in the cells is always flammable regardless of the battery status. The literature indicated that a conventional flame arrestor would not be effective over the broad spectrum of gassing conditions presented by a nickel-iron battery. Four different types of protective devices were evaluated. A foam-metal arrestor design was successful in quenching gaseous hydrogen and gaseous oxygen flames, however; the application of this flame arrestor to individual cell or module protection in a battery is problematic. A possible rearrangement of the watering/venting system to accept the partial protection of simple one-way valves is presented which, in combination with the successful foam-metal arrestor as main vent protection, could result in a significant improvement in battery protection.

Saltat, R. C.↗
NASA NTRS2014

Screen Channel Liquid Acquisition Device Outflow Tests in Liquid Hydrogen

This paper presents experimental design and test results of the recently concluded 1-g inverted vertical outflow testing of two 325x2300 full scale liquid acquisition device (LAD) channels in liquid hydrogen (LH 2 ). One of the channels had a perforated plate and internal cooling from a thermodynamic vent system (TVS) to enhance performance. The LADs were mounted in a tank to simulate 1-g outflow over a wide range of LH 2 temperatures (20.3 – 24.2 K), pressures (100 – 350 kPa), and flow rates (0.010 – 0.055 kg/s). Results indicate that the breakdown point is dominated by liquid temperature, with a second order dependence on mass flow rate through the LAD. The best performance is always achieved in the coldest liquid states for both channels, consistent with bubble point theory. Higher flow rates cause the standard channel to break down relatively earlier than the TVS cooled channel. Both the internal TVS heat exchanger and subcooling the liquid in the propellant tank are shown to significantly improve LAD performance.

Fuel Depot↗
DOE OSTI2024

Direct Visualization of Defect‐Controlled Diffusion in van der Waals Gaps

Abstract Diffusion processes govern fundamental phenomena such as phase transformations, doping, and intercalation in van der Waals (vdW) bonded materials. Here, the diffusion dynamics of W atoms by visualizing the motion of individual atoms at three different vdW interfaces: hexagonal boron nitride (BN)/vacuum, BN/BN, and BN/WSe 2 , by recording scanning transmission electron microscopy movies is quantified. Supported by density functional theory (DFT) calculations, it is inferred that in all cases diffusion is governed by intermittent trapping at electron beam‐generated defect sites. This leads to diffusion properties that depend strongly on the number of defects. These results suggest that diffusion and intercalation processes in vdW materials are highly tunable and sensitive to crystal quality. The demonstration of imaging, with high spatial and temporal resolution, of layers and individual atoms inside vdW heterostructures offers possibilities for direct visualization of diffusion and atomic interactions, as well as for experiments exploring atomic structures, their in situ modification, and electrical property measurements of active devices combined with atomic resolution imaging.

Chemistry↗
NASA NTRS1985

Life cycle test results of a bipolar nickel hydrogen battery

A history is given of low Earth orbit (LEO) laboratory test data on a 6.5 ampere-hour bipolar nickel hydrogen battery designed and built at the NASA Lewis Research Center. The bipolar concept is a means of achieving the goal of producing an acceptable battery, of higher energy density, able to withstand the demands of low-Earth-orbit regimes. Over 4100 LEO cycles were established on a ten cell battery. It seems that any perturbation on normal cycling effects the cells performance. Explanations and theories of the battery's behavior are varied and widespread among those closely associated with it. Deep discharging does provide a reconditioning effect and further experimentation is planned in this area. The battery watt-hour efficiency is about 75 percent and the time averaged, discharge voltage is about 1.26 volts for all cells at both the C/4 and LEO rate. Since a significant portion of the electrode capacity has degraded, the LEO cycle discharges are approaching depths of 90 to 100 percent of the high rate capacity. Therefore, the low end-of-discharge voltages occur precipitously after the knee of the discharge curve and is more an indication of electrode capacity and is a lesser indicator of overall cell performance.

Cataldo, R. L.↗
NASA NTRS1993

Data Analysis for GOPEX Image Frames

This article describes the data analysis based on the image frames received at the Solid State Imaging (SSI) camera of the Galileo Optical Experiment (GOPEX) demonstration conducted between December 9 and 16, 1992. Laser uplink was successfully established between the ground and the Galileo spacecraft during its second Earth-gravity-assist phase in December 1992. SSI camera frames were acquired which contained images of detected laser pulses transmitted from the Table Mountain Facility (TMF), Wrightwood, California, and the Starfire Optical Range (SOR), Albuquerque, New Mex/co. Laser pulse data were processed using standard image-processing techniques at the Multimission Image Processing Laboratory (MIPL) for preliminary pulse identification and to produce public re/ease images. Subsequent image analysis corrected for background noise to measure received pulse intensities. Data were plotted to obtain histograms on a dmly basis and were then compared with theoretical results derived from applicable weak-turbulence and strong-turbulence considerations. This article describes processing steps and compares the theories with the experimented results. Quantitative agreement was found in both turbulence regimes, and better agreement would have been found, given more received laser pulses. Future experiments should consider methods to reliably measure low-intensity pulses, and through experimented planning to geometrically locate pulse positions with greater certainty.

B M Levine↗
DOE OSTI2024

Exciton Transport in Perovskite Materials

Halide perovskites have emerged as promising materials for a wide variety of optoelectronic applications, including solar cells, light‐emitting devices, photodetectors, and quantum information applications. In addition to their desirable optical and electronic properties, halide perovskites provide tremendous synthetic flexibility through variation of not only their chemical composition but also their structure and morphology. At the heart of their use in optoelectronic technologies is the interaction of light with electronic excitations in the form of excitons. This review discusses the properties and behavior of excitons in halide perovskite materials, with a particular emphasis on low‐dimensional perovskites and the effects of nanoscale morphology on excitonic behavior. The basic theory of excitonic energy migration in semiconductor nanomaterials is introduced, and novel observations in halide perovskite nanomaterials that have evolved our current understanding are explored. Lastly, many important questions that remain unanswered are presented and exciting emerging directions in low‐dimensional perovskite exciton physics are discussed.

2D materials↗
DOE OSTI2026

The CP-PAW Code Package for First-Principles Calculations from a User’s Perspective

CP-PAW is a combined electronic structure and ab initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests, the CP-PAW code unifies the all-electron projector augmented-wave (PAW) method with the Car–Parrinello (CP) approach to determine not only the electronic and nuclear ground states of condensed matter but also to study their properties and dynamics. In addition to briefly outlining the underlying theory, the focus will be on the unique aspects of CP-PAW and how to correctly employ them as a user. How to install CP-PAW using the new build system will also be briefly mentioned.

Blöchl, Peter E [Institute for Theoretical Physic↗
DOE OSTI2026

Conformational Isomerization of Imide Anions Governs Solvation and Transport in Water-in-Salt Electrolytes

The behavior of highly concentrated electrolytes departs radically from the dilute-solution theory, yet the molecular origin of this transformation remains unresolved. Here, we identify the conformational isomerization of molecular ions as a decisive, previously unrecognized control parameter governing structure and transport in crowded aqueous electrolytes. Across a series of fluorosulfonimide anions, we show that increasing concentration drives a collective shift from extended transoid to compact cisoid conformers, revealed by small-angle X-ray scattering, vibrational spectroscopy, pulsed-field gradient NMR, and molecular dynamics simulations. This conformational transition triggers a collapse of the hydrogen-bonded water network and the emergence of densely packed ionic domains with confined water, producing a qualitative change in Li+ transport from solvent-mediated diffusion to network-confined hopping. Anion size and asymmetry systematically tune the onset of this transition, demonstrating that molecular geometry dictates mesoscale organization and dynamics in the ion-rich regime. Our results establish ion conformation, not merely composition or coordination, as a fundamental thermodynamic variable in concentrated solutions, providing a chemical framework that unifies solvation structure and transport in water-in-salt electrolytes and suggesting new principles for designing dense ionic media.

Nguyen, Huong TD↗
DOE OSTI2026

Electronegativity-Guided Site Differentiation in High-Entropy Alloy for pH-universal Hydrogen Evolution Reactions

Enhancing the intrinsic activity of transition metal catalysts for the hydrogen evolution reaction (HER) remains a critical challenge in sustainable energy conversion. Herein, we report an electronegativity-guided site differentiation strategy in a single-phase CoNiCuMoW high-entropy alloy (HEA) via electrodeposition by incorporating high-electronegativity 4d/5d orbital transition metals (Mo, W) into the face-centered cubic (fcc) matrix (CoNiCu). The as-synthesized HEA demonstrates exceptional HER performance in all pH conditions, delivering an outstanding overpotential of 65 mV (alkaline), 28 mV (acidic), and 155 mV (neutral) at a current density of 100 mA cm−2, showing performance comparable to commercial Pt/C and has excellent long-term stability at high current density (1 A cm−2, 1000 h). X-Ray absorption spectroscopy (XAS) and density functional theory (DFT) calculations reveal that the incorporation of Mo/W simultaneously alters the local coordination environment and induces element-dependent charge redistribution, accompanied by a system-level d-band center downshift, thereby optimizing the hydrogen binding strength across multimetallic sites. Meanwhile, oxophilic Mo/W sites lower the water dissociation energy barrier. These synergistic effects collectively enable efficient and durable pH-universal HER performance.

Wu, Yutong↗
DOE OSTI2026

Development of Ternary Transition Metal Oxide Catalysts for Oxygen Evolution Reaction

Electrochemical water splitting, a promising method for green hydrogen production, is currently hindered by the high cost of precious-group metal (PGM)-based catalysts for the oxygen evolution reaction (OER). This study addresses this challenge by advancing the development of catalysts for OER, focusing on the development of high-performance PGM-free catalysts using nickel-iron-cobalt (NiFeCo)-based aerogels. The catalysts were synthesized via a sol-gel method and critical point drying to achieve a highly porous structure with an exceptionally high surface area. The designed catalyst structure provides an ideal platform for maximizing catalytic active sites and enhancing mass transport kinetics. Co has been systematically incorporated into the current PGM-free state-of-the-art, NiFeOx catalyst, and the metal ratios have been optimized. In addition to the experimental studies, density functional theory calculations were performed to study the material’s properties of this ternary catalyst and the effect of Co addition on enhancing OER catalysis.

Mizrahi, Michal [Bar-Ilan University, Ramat Gan, I↗
DOE OSTI2026

Electronic glasses from a broken gauge symmetry in disorder-free systems

Glass phases can be stabilized by quenched disorders, as in most spin-glass materials, or self-generated through kinetic freezing in disorder-free systems. A canonical example of the latter is structural glasses, which have been extensively studied for many decades. Yet, how the rugged energy landscape of a glass phase is spontaneously generated in disorder-free systems remains one of the key questions in glass physics. Here, in this work, we present a general electronic mechanism for the emergence of glassy phase using the example of itinerant electrons coupled to XY spins on a lattice. This model can also be viewed as the mean-field theory of a superconducting system with attractive density-density interactions. Intriguingly, the electron gauge symmetry in the strong pairing limit gives rise to a macroscopic degeneracy of XY spins. In the presence of electron hopping that breaks the gauge symmetry, the lifting of the extensive degeneracy leads to a glass phase with disordered pairings. Our findings highlight a scenario in which a glassy state originates from the breaking of quantum gauge symmetry without quenched disorders.

XY model↗
DOE OSTI2025

Propane Activation on Pt Electrodes at Room Temperature: Quantification of Adsorbate Identity and Coverage

Abstract C−H bond activation is the first step in manufacturing chemical products from readily available light alkane feedstock and typically proceeds via carbon‐intensive thermal processes. The ongoing emphasis on decarbonization via electrification motivates low‐temperature electrochemical alternatives that could lead to sustainable chemicals production. Platinum (Pt) electrocatalysts have shown activity towards reacting alkanes; however, little is known about propane electrocatalytic activation and conditions suitable for enabling selective oxidation to valuable products. Herein, we utilize a combination of electrochemical mass spectrometry (ECMS) and density functional theory (DFT) calculations to elucidate the potential dependence of propane activation on Pt electrocatalysts. Results show a strong dependence of adsorption on the applied potential in room‐temperature aqueous acidic electrolyte, with a maximum coverage of propane‐derived adsorbates at 0.30 V vs RHE. Using charge deconvolution and deuterated experiments, the mechanism of adsorption was elucidated, and C 3 H 2 * was determined as the average dehydrogenated propane‐derived adsorbate species. DFT calculations further corroborate these results, showing that the formation of deeply dehydrogenated species is energetically accessible at room temperature. The combined theoretical and experimental findings yield insights for selective activation of paraffinic C−H bonds at room temperature, aqueous conditions—a critical step towards decarbonized chemical manufacturing.

Chemistry↗