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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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818 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Molecular dynamics based study on the effects of cation size on the local structure and diffusion in polymerized ionic liquids

We have used coarse-grained molecular dynamics simulations to understand the effect of cation size on ion diffusion in polymerized ionic liquids at temperatures well above the glass transition temperature of the polymers. We investigated dependencies of the diffusion constant on the cation radius and static dielectric constant and interpreted these results in terms of underlying structural changes, and decoupling phenomenon. We have found non-monotonic effects of the cation radius on the diffusion constant, with a maximum at an intermediate radius resulting from two different size dependent effects. Changes in the radial distribution functions characterizing spatial distribution of cations with respect to anions result in a monotonic increase in the coordination number. This yields an increase in the effective interaction energy as a function of cation radius, which can explain the decrease in the diffusion constant. This increase is counteracted at small cation radii by a corresponding increase in decoupling of cation and anion dynamics. In addition, the diffusion constant is found to increase on increasing the static dielectric constant for all radii of the cations. These results highlight the significant role of decoupling in designing polymerized ionic liquids with an enhanced diffusion constant of cations.

Gillespie, Colin [ORNL] (ORCID:0000000320287080)↗
DOE OSTI2026

Intrinsic even-odd thickness-driven anomalous Hall effect in epitaxial MnBi2⁢Te4 thin films

We demonstrate precise control of magnetism in MnBi2⁢Te4 thin films through careful synthesis by molecular beam epitaxy, achieving minimal defects and accurate layer thickness control. By optimizing Mn-Bi-Te ratios and growth temperatures, we minimize detrimental self-doping effects and accurately target integer-layer films. X-ray diffraction and reflectivity provide quantitative measures of film quality and thickness. When these macroscale probes of structure and thickness are integrated with magnetotransport measurements, a striking even-odd layer dependence of the anomalous Hall effect is revealed. Odd-layer films exhibit a large hysteresis up to the Néel temperature (∼25K), consistent with noncompensated antiferromagnetism, while even-layer films show minimal response, as expected for an antiferromagnet. The sign of the anomalous Hall effect exhibits a sign reversal for intrinsic magnetism versus magnetism associated with defects. This work identifies critical factors for inducing pure, noncompensated ferromagnetism and reveals the characteristics of the intrinsic anomalous Hall effect in MnBi2⁢Te4, which together is a step toward realizing the zero-field quantum anomalous Hall effect in topological materials.

Mallick, Deb [ORNL] (ORCID:000900005806411X)↗
NASA NTRS1991

Effects of Adverse Weather on Aerodynamics [Les Effets des Conditions Météorologiques Adverses sur I'Aérodynamique]

The 19 technical papers developed for the AGARD Fluid Dynamics Panel (FDP) Specialists' Meeting on "Effects of Adverse Weather on Aerodynamics" held from 28th April—i May 1991 in Toulouse, France are documented in this Conference Proceedings. In addition, introductory material from the Program Chairman and the results of the Round Table Discussion held after the meeting are also included. The FDP organized this meeting to provide a timely review of the progress being made in advancing the state-of-the-art of predicting, simulating, and measuring the effects of icing, anti-icing fluids, and various forms of precipitation on the aerodynamic characteristics of flight vehicles. Topics included results from both theoretical and experimental programs and material related to procedures and regulations for certification and operation. International participation for the meeting included authors from eight nations and representatives from most of the 16 NATO nations.

Precipitation - meteorology↗
NASA NTRS2026

Investigation of Bipropellant Plume-Induced Contamination Effects on Coverglass Materials

Contamination and degradation of external spacecraft materials by unburned and partially combusted species from bipropellant thruster plumes has long been observed as a key component of the induced space environment. Space shuttle flight experiments and returned flight hardware from the International Space Station (ISS) have both experienced microscopic impact features induced by high-velocity thruster plume droplets. Analytical results have shown that droplet impingement angle relative to a receiving surface plays a key role in the surface damage. Although impacts with normal impingement angles contribute more severely to surface degradation than highly oblique angles, surface effects at higher impingement angles should not be dismissed. Thruster plume-induced materials degradation is a complex phenomenon that depends on a variety of parameters, including but not limited to material type, system temperature and pressure, plume composition, and thruster firing specifications such as number of pulses, pulse duration, and sample distance from the thruster. For space applications, attaining the vacuum pressure and temperature conditions necessary for flight-like plume expansion and exposure conditions is not a trivial task. The German Aerospace Center (Deutsches Zentrum für Luft- und Raumfahrt, DLR) is a facility uniquely capable of simulating such conditions. Test coupons were exposed to bipropellant thruster firings under high vacuum at the DLR facility. Percent area coverage (PAC) and droplet size distributions were evaluated for the uncoated and coated solar array coverglass materials over a range of impingement angles (0̊ to 75̊). A post-test imaging workflow was developed that aimed to quantify changes in sample surface morphology obtained from scanning electron microscopy (SEM) images using the Image Processing and Analysis in Java (ImageJ) tool; an opensource image processing software. The goal was to create a framework through which to evaluate the effect of bipropellant-induced PAC and droplet size distribution on solar array coverglass optical transmission losses. Understanding this relationship is important because optical transmission losses are known to lead to current reduction in solar power generation systems. In addition to the development of surface characterization workflows, valuable lessons learned as they pertain to future investigations and experiments will be discussed. The authors hope that sharing these lessons will facilitate more utilization of DLR’s unique capabilities as well as open the conversation for how best to address experimental characterization of flight-like plume expansion and its impacts on materials surface degradation effects.

Gateway↗
NASA NTRS2026

Fatigue Behavior of Laser Powder Bed Fused HAYNES 214: Effects of Different Surface Treatments

In this study, under NASA’s Rapid and Analysis Manufacturing Propulsion Technology (RAMPT) project, effects of different surface post-treatments on surface texture and fatigue behavior of L-PBF Alloy 214 were investigated. Various subtractive SPTs including abrasive flow machining (AFM), machining (M), shot peening (SP), vapormatt (VM), dry electropolishing (DE), chemical milling (CM), chemical-mechanical polishing (CMP), electro chemical (ECP) were applied to study the variations of the surface texture, microstructure and uniaxial fatigue behavior under fully reversed strain-controlled condition at four different strain amplitudes of 0.005, 0.004, 0.003, and 0.0025 mm/mm. The insights gained regarding the relationship between structural and mechanical properties for different SPTs can help establish guidelines for selecting the most effective process to enhance the performance of Laser Powder Bed Fusion (L-PBF) Alloy 214, especially for critical aerospace applications.

Post-Processing↗
DOE OSTI2025

Nuclear quantum effects in molecular liquids across chemical space

Abstract Nuclear quantum effects (NQEs) influence many physical and chemical phenomena, particularly those involving light atoms or occurring at low temperatures. However, their impact has been carefully quantified in few systems-like water-and is rarely considered more broadly. Here we use path-integral molecular dynamics to systematically investigate NQEs on thermophysical properties of 92 organic liquids at ambient conditions. Depending on chemical constitution, we find substantial impact across thermal expansivity, compressibility, dielectric constant, enthalpy of vaporization, and notably molar volume, which shows consistent, positive quantum-classical differences up to 5%; similar, less pronounced trends manifest as isotope effects from deuteration. Using data-driven analysis, we identify three features-molar mass, classical hydrogen density, and classical thermal expansivity-that accurately predict NQEs and facilitate understanding of how characteristics like branching and heteroatom content influence behavior. This work highlights the broad relevance of NQEs in molecular liquids, while also providing a conceptual and practical framework to anticipate their impact.

Science & Technology - Other Topics↗
DOE OSTI2026

Mitigation of polysulfide shuttle effect in Li-S batteries through catalytic disproportionation reaction

Polysulfides are poorly retained within porous cathodes and readily diffuse into the electrolyte over time, leading to the well-known shuttle effect that undermines the reversibility of Li-S batteries. Here, in this study, we demonstrate that catalytic disproportionation of polysulfides provides an effective pathway to suppress this process by rapidly converting dissolved species into solid sulfur and sulfides, thereby preventing their migration into the electrolyte. Fundamentally, the sluggish kinetics of sulfur redox reactions are responsible for the accumulation and redistribution of soluble polysulfides in the bulk electrolyte. By accelerating these kinetics, catalyzed disproportionation not only confines sulfur within the conductive cathode matrix but also promotes the homogeneous precipitation of Li₂S₂/Li₂S, which enhances electrochemical reversibility and cycling stability. Using nitrogen-doped carbon (NC800) as a model catalyst, we reveal its ability to drive a pseudo-16-electron reduction pathway, leading to a single dominant Li₂S product and uniform deposition within the porous framework. In contrast, a non-catalytic carbon (KB) yields multiple polysulfide intermediates and heterogeneous deposition. The mechanistic insights provided here highlight the pivotal role of catalytic disproportionation in reshaping sulfur redox pathways and offer a rational strategy for mitigating polysulfide shuttling in practical Li-S pouch cells.

25 ENERGY STORAGE↗
DOE OSTI2026

Nuclear–Electronic Orbital General Rate Theory: Predicting Hydrogen Kinetic Isotope Effects in the Deep Tunneling Regime

Hydrogen transfer is a critical component of many chemical and biological processes. The ratio of rate constants for hydrogen and deuterium transfer defines the H/D kinetic isotope effect (KIE), which is a powerful tool for elucidating hydrogen transfer mechanisms. Interpretation of experimental H/D KIEs relies on accurate and affordable computational methods. However, due to their light mass, hydrogen and deuterium can undergo tunneling, which is challenging to describe in multidimensional molecular systems. Herein, we introduce the nuclear–electronic orbital general rate theory (NEO-GRT), which enables the efficient prediction of H/D KIEs based on full-dimensional molecular quantum chemistry calculations. The NEO-GRT approach describes the hydrogen transfer rate constant with a general expression that spans the vibrationally adiabatic and nonadiabatic hydrogen tunneling regimes. The input quantities are computed using NEO density functional theory, which treats the transferring hydrogen or deuterium nucleus quantum mechanically on the same level as the electrons. We investigate two intramolecular proton transfer reactions in organic molecules at temperatures down to 50 K to evaluate the performance of NEO-GRT by comparison to transition state theory and ring-polymer instanton theory. The KIEs computed with NEO-GRT agree with those calculated using ring-polymer instanton theory for the full-dimensional molecular systems at the same level of electronic structure theory. This agreement indicates that NEO-GRT captures the deep hydrogen tunneling effects, in contrast to transition state theory, which neglects such effects. Given its relatively low computational cost, NEO-GRT is a promising approach for predicting H/D KIEs in large organic and organometallic systems.

Hydrogen↗
NASA NTRS1990

Space Environments and their Effects on Space Automation and Robotics

Automated and robotic systems will be exposed to a variety of environmental anomalies as a result of adverse interactions with the space environment. As an example, the coupling of electrical transients into control systems, due to EMI from plasma interactions and solar array arcing, may cause spurious commands that could be difficult to detect and correct in time to prevent damage during critical operations. Spacecraft glow and space debris could introduce false imaging information into optical sensor systems. The presentation provides a brief overview of the primary environments (plasma, neutral atmosphere, magnetic and electric fields, and solid particulates) that cause such adverse interactions. The descriptions, while brief, are intended to provide a basis for the other papers presented at this conference which detail the key interactions with automated and robotic systems. Given the growing complexity and sensitivity of automated and robotic space systems, an understanding of adverse space environments will be crucial to mitigating their effects.

Henry B Garrett↗
NASA NTRS1985

Nickel-cadmium Battery Cell Reversal from Resistive Network Effects

During the individual cell short-down procedures often used for storing or reconditioning nickel-cadmium (Ni-Cd) batteries, it is possible for significant reversal of the lowest capacity cells to occur. The reversal is caused by the finite resistance of the common current-carrying leads in the resistive network that is generally used during short-down. A model is developed to evaluate the extent of such a reversal in any specific battery, and the model is verified by means of data from the short-down of a f-cell, 3.5-Ah battery. Computer simulations of short-down on a variety of battery configurations indicate the desirability of controlling capacity imbalances arising from cell configuration and battery management, limiting variability in the short-down resistors, minimizing lead resistances, and optimizing lead configurations.

Zimmerman, A. H.↗
DOE OSTI2023

Surface analysis insight note: Illustrating the effect of adventitious contamination on Pt photoemission peak intensities

Adventitious carbon contaminations are not only omnipresent and used for charge referencing of XPS spectra but also can alter the apparent presence of the element peaks that span over the large spectral window of binding energies. This Insight note describes the effect of an adventitious contamination layer on Pt and presents, in brief, the approach whereby the component spectra are derived for ion beam cleaned Pt samples that can then utilize linear mathematics to peak fit said spectra thus quantifying the amount of each component including that assigned to the contamination itself of Pt metal.

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

Chiral kinematic theory and converse vortical effects

Response theories in condensed matter typically describe the response of an electron fluid to external electromagnetic fields, while perturbations on neutral particles are often designed to mimic such fields. Here, we study the response of fermions to a space-time-dependent velocity field, thereby sidestepping the issue of gauge charge. First, we use a semiclassical chiral kinematic theory to obtain the local density of current and extract the orbital magnetization. The theory immediately predicts a "converse vortical effect," defined as an orbital magnetization driven by linear velocity. It receives contributions from magnetic moments on the Fermi surface and the Berry curvature of the occupied bands. Then, transcending semiclassics via a complementary Kubo formalism reveals that the uniform limit of a clean system receives only the Berry curvature contribution while other limits sense the Fermi surface magnetic moments too. We propose CoSi as a candidate material and suggest magnetometry of a sample under a thermal gradient to detect the effect. Overall, our study sheds light on the effects of a space-time-dependent velocity field on electron fluids and paves the way for exploring quantum materials using new probes and perturbations.

Chen, Kai [University of Houston]↗
NASA NTRS1982

IUS materials outgassing condensation effects on sensitive spacecraft surfaces

Four materials used on the inertial upper state (IUS) were subjected to vacuum conditions and heated to near-operational temperatures (93 to 316 C), releasing volatile materials. A fraction of the volatile materials were collected on 25 C solar cells, optical solar reflectors (OSR's) or aluminized Mylar. The contaminated surfaces were exposed to 26 equivalent sun hours of simulated solar ultraviolet (UV) radiation. Measurements of contamination deposit mass, structure, reflectance and effects on solar cell power output were made before and after UV irradiation. Standard total mass loss - volatile condensible materials (TML - VCM) tests were also performed. A 2500 A thick contaminant layer produced by EPDM rubber motor-case insulation outgassing increased the solar absorptance of the OSR's from 0.07 to 0.14, and to 0.18 after UV exposure. An 83,000 A layer caused an increase from 0.07 to 0.21, and then the 0.46 after UV exposure. The Kevlar-epoxy motor-case material outgassing condensation raised the absorptance from 0.07 to 0.13, but UV had no effect. Outgassing from multilayer insulation and carbon-carbon nozzle materials did not affect the solar absorptance of the OSR's.

C. R. Mullen↗
DOE OSTI2025

Design Strategies Based on Electronic Interactions for Effective Catalysts in Lithium–Sulfur Batteries

Abstract Lithium–sulfur batteries (LSBs) are considered promising next‐generation batteries due to their high energy density (>500 W h kg −1 ). However, LSBs exhibit an unsatisfactory energy density (<400 W h kg −1 ) and cycle life (<300 cycles) because of the shuttle effect caused by soluble lithium polysulfide (LiPS) intermediates and the sluggish conversion reaction kinetics caused by insulating sulfur (S 8 ) and lithium sulfide (Li 2 S). Although various types of catalysts, including metal‐based compounds to single‐atom catalysts, have been reported to address these issues, most catalysts exhibited limited catalytic activity under practical lean electrolyte conditions (<5 µL mg −1 ). A comprehensive understanding of the synthetic strategy and catalytic mechanism of catalysts is essential for their design, but understanding the electronic effects of the catalysts and LiPS is more important. Furthermore, the electronic design of these catalysts is not well understood. In this review, we introduce the catalytic mechanisms in LSBs and discuss catalyst design strategies in terms of electronic effects on the interactions between reactants and catalysts, with a primary focus on heterogeneous catalytic systems. We additionally consider how the electronic property of homogeneous systems, particularly redox mediators, affects catalytic behavior under lean electrolyte conditions and propose future research directions for catalyst development in LSBs.

Chemistry↗
DOE OSTI2025

Technology & Design Innovations to Maximize the Reduction Effect on DCFC Unit Cost Economics (Max‐REDUCE)

With the high cost and reliability issues of DCFC infrastructure the project specifically addressed the needs of innovating on the AC to DC power conversion. We proved the integration of a new power module into existing charger units, and that theoretical educational work on single stage energy conversion is commercially viable, and a reduced cost compared to existing methods. Our A sample shown 3 PH 480VAC 60hz to 350VDC 8.5kW power transfer, and our software and simulation proved efficiency greater than 97% from 20kW to > 60kW, over the DC output voltage range 200 – 1200V. The project was stopped before we could implement B sample and execute full power testing, validation and integration into a demonstration charger (budget period 3).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRSDate not supplied

Lunar Surface Crater Thermal Effects on Lander Radiator Performance

Lunar surface craters smaller than the spatial resolution of surface meshes used in typical Lunar surface thermal models (10 to 60 meters per pixel) may impact the accuracy of thermal model extrema predictions. The goal of this study is to investigate the thermal sensitivity of representative lander systems with realistic thermal surface orientations in bare and cratered terrain environments at relevant Artemis mission locations. This thermal analysis task investigates the impact of lunar surface craters on lander radiator performance by comparing heat rejection capability results between bare and cratered terrain environments. This study examines external body-mounted lander radiator thermal performance across varying lander heights (5.5m, 20m, 50m) and radiator orientations (horizontal, 45º tilted, and vertical) at two representative Artemis mission latitudes (-89.5ºS and -82.5ºS), spanning from the Shackleton Connecting Ridge to Mons Mouton Plateau.

Lunar Surface↗
DOE OSTI2025

Chiral edge state control of thermoelectric effects

Thermoelectric responses in two-dimensional electron gases subjected to magnetic fields have the potential to provide unique information about quasiparticle statistics. In this study, we show that chiral edge states play a key role in thermoelectric Hall bar measurements by completely controlling the direction of the internal thermal gradient. To this end, we perform measurements of the magnetothermoelectric responses of cadmium arsenide quantum wells. The magnetothermoelectric responses in the quantum Hall regime agree with theoretical predictions if one considers the role of chiral edge states, which flow in opposite directions on either side of the Hall bar and establish an internal temperature gradient that is perpendicular to the externally applied thermal gradient. We show that the results are self-consistent within this picture under different measurement conditions. We discuss potential applications of the findings, such as in nanoscale control of local temperature gradients and thermoelectric effects along with the characterization of other topological systems with chiral edges states.

Science & Technology - Other Topics↗
DOE OSTI2026

Graphitization of banana peel – synergistic effect of Ca and other elements of the biomass on carbon structure transformation

Recently, growing interest has been observed in using calcium as an effective catalyst for graphitizing disordered carbon materials derived from biomass and bioprecursors, such as cellulose and lignin, at relatively low tem peratures (<2000 °C). Herein, it is demonstrated that in the presence of elements such as calcium, silicon, sulfur, and potassium, which are abundant in banana peel composed of cellulose and lignin base, graphitization occurs much more effectively. The addition of external calcium source, in the form of calcium carbonate, to the banana peel-derived carbon and heat-treatment of the mixture under protective atmosphere up to 1750 °C results in a significant increase in the degree of the graphitization order and local formation of graphite crystals, whereas the same preparation and heat-treatment procedure applied to carbon material derived from pristine cellulose does not lead to such effective graphitization. It is indicated that the graphitization of banana peel carbon occurs due to the synergistic effect of the external Ca-based catalyst and the internal elements present in the raw biomass, supporting the transformation of the disordered graphene-like layers into graphitic structures. These findings are important for the future production of green graphite from biomass

09 BIOMASS FUELS↗