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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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611 records · Page 20
All sourcesNASA NTRSDOE OSTI
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 OSTI2026

Achieving uniaxial magnetic anisotropy in Ce2⁢Fe17⁢N3 through Co- and Sm-substitution

Th2⁢Zn17−type structure-based permanent magnets, such as Sm2⁢Fe17⁢N3, offer strong potential as alternatives to neodymium magnets (NdFeB), but their practical use is limited by phase stability and the scarcity of Sm. Ce-based counterparts, particularly Ce2⁢Fe17⁢N3, are attractive low-cost candidates, yet their intrinsic planar magnetic anisotropy restricts permanent-magnet performance. Here, we induce uniaxial magnetic anisotropy in Ce2⁢Fe17⁢N3 through two approaches: (i) Co substitution on the Fe sublattice and (ii) partial substitution of Ce with Sm. Combined density functional theory and experimental results show that both strategies modify the 3⁢𝑑–4⁢𝑓 interactions and band filling, yielding magnetization values up to ∼1.2T and magnetocrystalline anisotropy energies exceeding 1MJ/m3 for Co-alloyed compositions, with significantly larger anisotropy achieved upon Sm substitution. In addition, the Sm-substituted Ce2⁢Fe17⁢N3 samples exhibit enhanced high-temperature stability compared to Sm2⁢Fe17⁢N3. These findings demonstrate that Ce2⁢Fe17⁢N3-based alloys can deliver magnetic performance suitable for permanent-magnet applications while reducing cost and reliance on critical rare-earth elements, and they provide practical design guidelines for rare-earth-lean magnets for energy and industrial applications.

Pokhrel, Nabaraj [ORNL] (ORCID:0000000328283076)↗
DOE OSTI2026

Dynamic control of quantum phases in two-dimensional materials via Floquet engineering

The dynamical engineering of quantum states through periodic optical driving, known as Floquet engineering, has emerged as a powerful frontier in condensed matter physics, offering a pathway to realize material properties inaccessible in static equilibrium. This review provides a comprehensive overview of recent theoretical and experimental advances in the optical manipulation of two-dimensional (2D) quantum materials. We begin by systematically reviewing the evolution of the field from its pioneering applications in graphene and twisted moiré superlattices, highlighting the experimental realization of the light-induced anomalous Hall effect (AHE) to the complex spin-valley physics in transition metal dichalcogenides (TMDs). Furthermore, we briefly examine recent advances in 2D magnetic materials, demonstrating how optical driving can actively compete with intrinsic magnetism to dynamically switch magnetic orders and topological invariants. Moreover, we discuss the emerging frontiers of multi-frequency driving, quantum optimal control theory (QOCT), and ultrafast lightwave electronics. We highlight how tailored waveforms, such as bicircular light fields, and sub-cycle attosecond control can selectively break spatial symmetries to generate novel nonlinear photocurrents, mitigate dissipation, and extend the boundaries of quantum control well beyond the perturbative steady-state regime. Finally, we summarize the key experimental challenges for Floquet engineering, including effects such as heating and scattering, which limit coherent quantum control.

Wang, Wenpeng [Northeastern University, Shenyang, ↗
NASA NTRS2026

Ultrasonic Washer–Dryer System for Space Habitats: Design Upgrades and Parabolic Flight Readiness

Clothing makes up nearly 25% of all non-food supplies sent to the International Space Station (ISS). To support sustainable human missions in deep space, NASA’s Life Support and Habitation Systems Focus Area looks to advance technologies to support and improve logistics. Our team is creating a compact ultrasonic clothing washer/dryer system that bypasses traditional limitations and is suitable for space. Thermal drying uses a lot of energy to evaporate water, while our ultrasonic drying method offers a quicker, more efficient alternative. It uses piezoelectric transducers to vibrate textiles at the micron scale, mechanically removing water as cold mist rather than evaporating it. This speeds up drying and reduces energy use, no matter the fabric makeup. This paper details recent upgrades to a full-scale ultrasonic washer–dryer system, readying it for parabolic flight testing. Improvements include an enhanced human–machine interface, better packaging, and optimized performance and control. We also present extensive pre-flight ground tests conducted to ensure reliability and identify potential risks. Collaborating with P&G, we report preliminary cleaning tests using various detergents. These results lay a crucial foundation for the laundry system designed specifically for space. By cutting clothing-related payload and waste by over 97%, this technology supports long-term human exploration missions on the ISS, the Moon, Mars, and beyond.

Laundry↗
DOE OSTI2025

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics↗
DOE OSTI2026

Dissecting Disorder: Defect-Driven Structural Complexity in Layered Li3InCl6 Solid Electrolyte

Halide solid electrolytes have emerged as promising candidates for solid-state batteries owing to their high oxidative stability and ionic conductivity. Among them, Li3InCl6 (LIC) has attracted significant attention. However, diffraction patterns of LIC synthesized via different methods exhibit distinct differences particularly at low-angle reflectionsindicative of underlying structural disorder. These variations are attributed to deviations from ideal crystallographic order, especially stacking faults, whose impact on structure and ion transport remains poorly understood. Here, we identify and quantify stacking faults in LIC samples prepared under different synthetic conditions. Using X-ray diffraction and time-of-flight neutron diffraction, we construct and refine stacking fault models that accurately reproduce the experimental diffraction features. LIC samples with higher degrees of stacking faults exhibit only negligible differences in ionic conductivities and activation energies. This indicates that stacking faults have a limited impact on altering the Li+ diffusion pathway along the c-axis, likely due to the high concentration of vacancies in the In layers, while Li+ diffusion remains nearly unchanged in the ab-plane. Our results account for the observed differences in diffraction patterns across samples and provide a quantitative assessment of faulting probabilities and stacking sequences. The insights gained from this study are expected to be broadly applicable to other layered halide solid electrolytes and contribute to a deeper understanding of the role of structural disorder in ion transport.

Liu, Jue [ORNL] (ORCID:000000024453910X)↗
NASA NTRS2026

Ultrasonic Washer–Dryer System for Space Habitats: Design Upgrades and Parabolic Flight Readiness

Clothing makes up nearly 25% of all non-food supplies sent to the International Space Station (ISS). To support sustainable human missions in deep space, NASA’s Life Support and Habitation Systems Focus Area looks to advance technologies to support and improve logistics. Our team is creating a compact ultrasonic clothing washer/dryer system that bypasses traditional limitations and is suitable for space. Thermal drying uses a lot of energy to evaporate water, while our ultrasonic drying method offers a quicker, more efficient alternative. It uses piezoelectric transducers to vibrate textiles at the micron scale, mechanically removing water as cold mist rather than evaporating it. This speeds up drying and reduces energy use, no matter the fabric makeup. This paper details recent upgrades to a full-scale ultrasonic washer–dryer system, readying it for parabolic flight testing. Improvements include an enhanced human–machine interface, better packaging, and optimized performance and control. We also present extensive pre-flight ground tests conducted to ensure reliability and identify potential risks. Collaborating with P&G, we report preliminary cleaning tests using various detergents. These results lay a crucial foundation for the laundry system designed specifically for space. By cutting clothing-related payload and waste by over 97%, this technology supports long-term human exploration missions on the ISS, the Moon, Mars, and beyond.

Ultrasonic↗
DOE OSTI2025

Quantum graph models for transport in filamentary switching

The formation of metallic nanofilaments bridging two electrodes across an insulator is a mechanism for resistive switching. Examples of such phenomena include atomic synapses, which constitute a distinct class of memristive devices the behavior of which is closely tied to the properties of the filament. Until recently, experimental investigation of the low-temperature regime and quantum transport effects has been limited. However, with growing interest in understanding the true impacts of the filament on device conductance, comprehending quantum effects has become crucial for quantum neuromorphic hardware. Here, we discuss quantum transport resulting from filamentary switching in a narrow region where the continuous approximation of the contact is not valid, and only a few atoms are involved. In this scenario, the filament can be represented by a graph depicting the adjacency of atoms and the overlap between atomic orbitals. Using the theory of quantum graphs with locally diffusive node scattering, we calculate the scattering amplitude of charge carriers on this graph and explore the interplay between filamentary formation and quantum transport effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Tracing U.S. fuel life-cycle greenhouse gas emissions in a multi-sector dynamics model using LC-GCAM

Model-based analysis of fuel pathways is essential for informing energy and environmental policy. Two major model types are typically used: multi-sector dynamics models, which capture the broader energy-economy, such as GCAM (Global Change Analysis Model), and life cycle assessment models, such as GREET (Greenhouse Gases, Regulated Emissions, and Energy Use in Transportation). Each has distinct strengths and limitations, and recent studies increasingly adopt hybrid approaches to harness the advantages of both. However, such integration is often time-consuming and complicated by inconsistencies in system boundaries and technology definitions. We present LC-GCAM, a new tool that enables estimation of life-cycle greenhouse gas emissions and primary energy use for any fuel pathway represented in GCAM. We apply LC-GCAM to 300 scenarios designed to explore key uncertainties affecting the life-cycle performance of future fuel options in the U.S. freight sector. To evaluate LC-GCAM, we compare its results with those from GREET for nine fuel types in a 2030 reference scenario. When input assumptions are modestly aligned, LC-GCAM and GREET estimates typically agree within 10% (absolute sum-based mean absolute percentage error). LC-GCAM offers a flexible and efficient approach to generating life-cycle metrics within an integrated modeling framework, supporting robust policy analysis across a wide range of interacting energy system uncertainties.

Wolfram, Paul↗
DOE OSTI2024

Mechanochemically responsive polymer enables shockwave visualization

Abstract Understanding the physical and chemical response of materials to impulsive deformation is crucial for applications ranging from soft robotic locomotion to space exploration to seismology. However, investigating material properties at extreme strain rates remains challenging due to temporal and spatial resolution limitations. Combining high-strain-rate testing with mechanochemistry encodes the molecular-level deformation within the material itself, thus enabling the direct quantification of the material response. Here, we demonstrate a mechanophore-functionalized block copolymer that self-reports energy dissipation mechanisms, such as bond rupture and acoustic wave dissipation, in response to high-strain-rate impacts. A microprojectile accelerated towards the polymer permanently deforms the material at a shallow depth. At intersonic velocities, the polymer reports significant subsurface energy absorption due to shockwave attenuation, a mechanism traditionally considered negligible compared to plasticity and not well explored in polymers. The acoustic wave velocity of the material is directly recovered from the mechanochemically-activated subsurface volume recorded in the material, which is validated by simulations, theory, and acoustic measurements. This integration of mechanochemistry with microballistic testing enables characterization of high-strain-rate mechanical properties and elucidates important insights applicable to nanomaterials, particle-reinforced composites, and biocompatible polymers.

Science & Technology - Other Topics↗
NASA NTRS1994

Elastic-plastic models for multi-site damage

This paper presents recent developments in advanced analysis methods for the computation of stress site damage. The method of solution is based on the p-version of the finite element method. Its implementation was designed to permit extraction of linear stress intensity factors using a superconvergent extraction method (known as the contour integral method) and evaluation of the J-integral following an elastic-plastic analysis. Coarse meshes are adequate for obtaining accurate results supported by p-convergence data. The elastic-plastic analysis is based on the deformation theory of plasticity and the von Mises yield criterion. The model problem consists of an aluminum plate with six equally spaced holes and a crack emanating from each hole. The cracks are of different sizes. The panel is subjected to a remote tensile load. Experimental results are available for the panel. The plasticity analysis provided the same limit load as the experimentally determined load. The results of elastic-plastic analysis were compared with the results of linear elastic analysis in an effort to evaluate how plastic zone sizes influence the crack growth rates. The onset of net-section yielding was determined also. The results show that crack growth rate is accelerated by the presence of adjacent damage, and the critical crack size is shorter when the effects of plasticity are taken into consideration. This work also addresses the effects of alternative stress-strain laws: The elastic-ideally-plastic material model is compared against the Ramberg-Osgood model.

Actis, Ricardo L.↗
DOE OSTI2025

Polymer connectivity governs electrophotocatalytic activity in the solid state

The reductive functionalization of inert substrates such as chloroarenes is a critical yet challenging transformation relevant to both environmental remediation and organic synthesis. Combining electricity and light is an emerging strategy to access the deeply reducing potentials required for single electron transfer to chloroarenes, yet this approach is limited by poor stability and mechanistic ambiguity. Here, in this work, we demonstrate heterogeneous electrophotocatalysis using redox-active rylene diimide polymers for the reduction of chloroarenes. We find that the electrophotocatalytic activity varies dramatically as a function of the rylene diimide and the redox-inactive polymer backbone. In particular, a flexible, non-conjugated perylenediimide polymer outperforms all other tested electrophotocatalysts. Transient absorption spectroscopy reveals that precomplexation between the doubly reduced perylenediimide and the haloarene substrate is key to productive catalysis. Overall, this work highlights heterogeneous electrophotocatalysis using insoluble redox-active organic materials and provides critical structure–property insights into solid-state electrophotocatalytic activity, informing the development of next-generation materials for sustainable synthesis.

electrocatalysis↗
NASA NTRSDate not supplied

A Simplified Model of VIPER Thermal Management System. Part I: Loop Heat Pipe

NASA’s Volatiles Investigating Polar Exploration Rover (VIPER) uses a combination of loop heat pipes (LHPs) and heaters as the primary hardware to modulate the temperature of the electronic boxes and payloads instruments. LHPs have been designed and instrumented to be capable of passive and active shutdown. The goal of the passive shutdown, using a thermal control valve (TCV) to limit the flow of the working fluid, is to preserve thermal energy and avoid unnecessary heat leaks during lunar night. The goal of the active shutdown on the other hand, is to forcefully increase the vehicle internal temperature to bakeout the payload instruments. Several numerical modeling tools are available to analyze LHP performance under the complex set of operational requirements and environments levied on the VIPER Thermal Management System (TMS). Yet, while those numerical modeling tools are capable of detailed performance analysis, they tend to take large computational resources and long computational time. In this paper, a model of a single LHP developed based on control volume approach is presented. By using the control volume approach, the complex geometry of the LHP, and the components attached to it, are reduced to thermal lump capacitances, thus reducing the computation effort. This paper also describes the effort to correlate the proposed LHP model using thermal vacuum (TVAC) test data.

Loop Heat Pipe↗
NASA NTRSDate not supplied

A Simplified Model of VIPER Thermal Management System. Part I: Loop Heat Pipe

NASA’s Volatiles Investigating Polar Exploration Rover (VIPER) uses a combination of loop heat pipes (LHPs) and heaters as the primary hardware to modulate the temperature of the electronic boxes and payloads instruments. LHPs have been designed and instrumented to be capable of passive and active shutdown. The goal of the passive shutdown, using a thermal control valve (TCV) to limit the flow of the working fluid, is to preserve thermal energy and avoid unnecessary heat leaks during lunar night. The goal of the active shutdown on the other hand, is to forcefully increase the vehicle internal temperature to bakeout the payload instruments. Several numerical modeling tools are available to analyze LHP performance under the complex set of operational requirements and environments levied on the VIPER Thermal Management System (TMS). Yet, while those numerical modeling tools are capable of detailed performance analysis, they tend to take large computational resources and long computational time. In this paper, a model of a single LHP developed based on control volume approach is presented. By using the control volume approach, the complex geometry of the LHP, and the components attached to it, are reduced to thermal lump capacitances, thus reducing the computation effort. This paper also describes the effort to correlate the proposed LHP model using thermal vacuum (TVAC) test data.

Loop Heat Pipe↗
DOE OSTI2026

Final Technical Report: Transport of Complex Mixtures in Ion-Containing Polymer Membranes

Permselective ion-containing membranes are an integral component for many applications from water treatment, fuel cells, and solar fuels devices where the selective transport of molecules and ions is desired. In solar fuels devices, ion-containing polymer membranes are responsible for permitting selective transport of ions between electrodes to maintain overall charge neutrality yet limit transport of reaction products produced at the electrodes. While the transport of single solutes through such membranes has been fairly well described, binary and multicomponent transport is poorly understood due to the myriad of interactions that occur in these systems (i.e. between co-permeants and between permeants and the membrane). Solar fuels devices are just one example of an application where understanding the transport of multiple simultaneous species is critically important to improving device performance as product crossover leads to reductions in overall device performance. The objectives of this research was to improve our understanding of the complex array of factors that influence transport behavior of multiple solutes within ion-containing polymer membranes. This experimental project addressed the lack of fundamental understanding of multicomponent transport behavior by synthesizing ion exchange membranes with varied incorporation of comonomers (ionic and neutral moieties) to investigate fundamental relationships between membrane structure, membrane physiochemical properties, and transport behavior of solutes and complex solute mixtures through dense, hydrated membranes.

25 ENERGY STORAGE↗
DOE OSTI2025

Microbial Enrichments Contribute to Characterization Of Desert Tortoise Gut Microbiota

Abstract Desert tortoises play ecologically significant roles, including plant seed dispersal and mineral cycling, and yet little is known about microbial members that are critical to their gut and overall health. Tortoises consume recalcitrant plant material, which their gut microbiota degrades and converts into usable metabolites and nutrients for the tortoise. Findings from tortoise gut microbiomes may translate well into biotechnological applications as these microbes have evolved to efficiently degrade recalcitrant substrates and generate useful products. In this study, we cultivated microbial communities from desert tortoise fecal samples following a targeted anaerobic enrichment for microbes involved in deconstruction and utilization of plant biomass. We employed 16S rRNA amplicon sequencing to compare cultivated communities to initial fecal source material and found high abundances of Firmicutes and Bacteroidota typically associated with biomass deconstruction in all cultivated samples. Significantly decreased microbial diversity was observed in the cultivated microbial communities, yet several key taxa thrived in lignocellulose enrichments, includingLachnospiraceaeandEnterococcus. Additionally, cultivated communities produced short-chain fatty acids under anaerobic conditions, and their growth and metabolic output provide evidence of their viability in the initial fecal communities. Overall, this study adds to the limited understanding of reptilian herbivore microbiota, and offers a path towards biotechnological translation based on the ability of the cultivated communities to convert lignocellulose directly to acetate, propionate, and butyrate.

Environmental Sciences & Ecology↗
NASA NTRS2025

High-density Boron Nitride Nanotube Composites via Surfactant-stabilized Lyotropic Liquid Crystals for Enhanced Space Radiation Shielding

Despite significant technological advancements in space exploration, human space travel and colonization remain limited by the health risks associated with space radiation. Boron nitride nanotubes (BNNTs) have been proposed as an advanced material for space applications due to their high specific strength and efficient radiation shielding capabilities. However, the practical implementation of BNNTs has been slow, primarily due to technological challenges in fabricating structural materials incorporating BNNTs. In this study, a method is presented for fabricating high-density BNNT films that are mechanically robust, exhibit high thermal conductivity, and effectively attenuate space radiation. The key advancement enabling high-density BNNT films is the successful preparation of BNNT liquid crystals (LCs), achieved through the strategic use of a commercial dodecylbenzenesulfonic acid surfactant. This surfactant ensures exceptional BNNT stability in aqueous dispersion, even at concentrations exceeding the LC phase transition threshold. Simulations, estimating the equivalent radiation dose to the human body in space, indicate that a high-density BNNT film with a surface density of 50 g cm−2 reduces the total dose equivalent rate by 56% compared to zero shielding. This enhancement would allow astronauts to extend their mission duration on the lunar surface by a factor of two.

Young-Kyeong Kim↗
DOE OSTI2026

From Rules to Reasoning: A Survey of Large Language Model-Based Approaches to Scientific Hypothesis and Idea Generation

Scientific hypothesis generation represents a fundamental challenge in contemporary research due to exponentially expanding literature volumes and increasing disciplinary specialization. Large language models (LLMs) have emerged as transformative tools for automated scientific discovery, moving beyond traditional rule-based and literature-mining approaches. Four paradigmatic approaches define current LLM-driven hypothesis generation: direct prompting and fine-tuning methods, knowledge-enhanced frameworks integrating retrieval-augmented generation (RAG), multi-agent collaborative systems simulating research teams, and reasoning-focused approaches implementing cognitive architectures. Domain-specific applications demonstrate statistical equivalence to human expert performance in social psychology, experimental validation in biomedical research, and near-expert quality in astronomy. Evaluation methodologies encompass human expert assessment, LLM-as-judge frameworks, and comprehensive benchmarking systems. Technical challenges include hallucination management, knowledge integration limitations, and balancing novelty with feasibility. Future directions emphasize hybrid neural-symbolic architectures and sophisticated human-AI collaboration models for responsible scientific discovery acceleration.

AI-driven discovery↗