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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dual atom catalysts for rapid electrochemical reduction of CO to ethylene

Strong CO adsorption and facile CO dimerization are the key challenges in electrochemical CO2 reduction towards multi-carbon (C2+) products. We recently showed that CoPc immobilized on a single-walled carbon nanotube can selectively reduce CO2 to methanol. This is enabled through molecular strain, which dramatically improves the CO adsorption energy to CoPc, which in turn facilitates methanol formation. We now examine the extended Phthalocyanine (PcEx) dual atom catalyst (DAC), which is intrinsically strained and contains two catalyst centers, making it a candidate for reducing CO to C2+ products. Using Quantum Mechanics (QM), we screened 20 elements embedded in the PcEx, seeking catalysts with weak hydrogen binding, strong CO binding, and facile CO dimerization. We identi>ied Fe, Ru, Co, and Ir as the best performers and subsequently evaluated the entire CO to C2H4 mechanism (9 steps) using each of these elements as catalysts. In terms of limiting potential and overall exergonicity, we identi>ied CoPcEx as the best catalyst, followed by IrPcEx. We then examined the full CO to C2H4 mechanism on the bimetallic IrCoPcEx catalyst using grand canonical QM to obtain the reaction energetics as a function of applied potential. We conclude that the bimetallic IrCoPcEx is most promising for ef>iciently converting CO to ethylene.

Musgrave, Charles B.↗
NASA NTRS2005

Introduction to Flight Test Engineering [Introduction Aux Techniques Des Essais En Vol]

Flight test is at the core of what organizations must do in order to validate the operation and systems on an aircraft. While the AGARDograph series 300 and 160 series deal with aspects of this testing, this volume pulls it all together as an introduction to the process required to do effective flight test engineering. This volume was originally published in 1995. Its utility has been proven in that many flight test organizations and universities have requested copies for their engineers and students. It was felt that re-issuing it in a new format designed for electronic publication would be valuable to the community. This second printing changes none of the text, but rather reformats it. All the original references to AGARD (instead of RTO) are left in place so that none of the flavor of the original publication is lost. This is the Introductory Volume to the Flight Test Techniques Series. It is a general introduction to the various activities and aspects of Flight Test Engineering that must be considered when planning, conducting, and reporting a flight test program. Its main intent is to provide a broad overview to the novice engineer or to other people who have a need to interface with specialists within the flight test community. The first two Sections provide some insight into the question of why flight test and give a short history of flight test engineering. Sections 3 through 10 deal with the preparation for flight testing. They provide guidance on the preliminary factors that must be considered; the composition of the test team; the logistic support requirements; the instrumentation and data processing requirements; the flight test plan; the associated preliminary ground tests; and last, but by no means least, discuss safety aspects. Sections 11 through 27 describe the various types of flight tests that are usually conducted during the development and certification of a new or modified aircraft type. Each Section offers a brief introduction to the topic under consideration, and the nature and the objectives of the tests to be conducted. It lists the test instrumentation (and, where appropriate, other test equipment and facilities) required, describes the test maneuvers to be executed, and indicates the way in which the test data is selected, analyzed, and presented. The various activities that should take place between test flights are presented next. Items that are covered are: who to debrief; what type of reports to send where: types of data analysis required for next flight; review of test data to make a comparison to predicted data and some courses of action if there is not good agreement; and comments on selecting the next test flight. The activities that must take place upon completion of the test program are presented. The types of reports and briefings that should take place and a discussion of some of the uses of the flight test data are covered. A brief forecast is presented of where present trends may be leading.

Test facilities↗
NASA NTRS2026

Impact Testing of 410 Stainless Steel for Material Impact Model Development

A project is underway to develop a consistent set of material properties, impact test data, and failure analysis for a variety of metallic aircraft materials that can be used to develop improved impact failure and deformation models. This project is jointly funded by the NASA Glenn Research Center and the Federal Aviation Administration William J. Hughes Technical Center. Particular features of this set of data are that all material property and impact test data are obtained using traceable material, the test methods and procedures are extensively documented, and all the raw data are available. Four parallel efforts are currently underway: measurement of material deformation and failure response over a wide range of strain rates and temperatures, failure analysis of material property specimens and impact test articles, development of improved numerical modeling techniques for deformation and failure, and impact testing of flat panels and substructures for model validation. This report describes impact testing performed on 410 stainless steel sheet and plate samples of different thicknesses with two different types of projectiles, one a regular cylinder and one with a more complex geometry incorporating features representative of a jet engine fan blade. Data from this testing will be used in validating material models developed under this program. The material tests and the material models developed in this program will be published in separate reports.

410 Stainless Steel↗
DOE OSTI2026

SAVY-4000 Finite-Element Drop Test Analysis

PFE Auxiliary Systems conducted drop testing on SAVY-4000 containers to evaluate structural response under 12-foot drop conditions. In support of that effort, a finite-element modeling capability was developed to simulate drop response across multiple container sizes and impact orientations. The purpose of this work was to provide a consistent analysis framework that could support interpretation of testing, compare response trends across multiple configurations, and generate quantities of interest for later comparison with experimental data. More broadly, the analysis and testing were intended to assess whether the containers continued to perform their primary function after a 12-foot drop, namely maintaining structural integrity and containment of the contents. The modeling approach combined an implicit preload analysis with an explicit drop simulation so that each drop event began from a mechanically realistic assembled condition, including compression of the silicone O-ring. Separate models were developed for 2-quart, 5-quart, 12-quart, and 10-gallon containers. The results were evaluated in terms of strain-gauge response, collar-lid gap behavior, and accumulated plastic strain. In addition, parametric studies were performed on the 2-quart container to assess sensitivity to O-ring stiffness, friction, canister thickness, geometry tolerance, and mesh density. The simulations showed that predicted drop responses depended strongly on both container size and drop orientation. Gap metrics identified cases in which the predicted collar-lid opening exceeded the nominal O-ring cross-section threshold, while plastic strain metrics identified localized regions of elevated permanent deformation. Parametric studies showed that the predicted response was especially sensitive to the assumed O-ring stiffness and contact friction, while the geometry tolerance study produced smaller changes in the cases examined. The main value of this work was that it established a repeatable modeling and simulation workflow to support drop-test implementation, evaluate effects of future configuration changes, and understand modeling assumptions that most influenced predicted response. At the current stage, the results were viewed as preliminary model predictions rather than validated predictions. The next step would be to compare drop-test data to the model so that predictive values of the workflow could be refined and used with greater confidence to assess whether the containers maintained structural integrity and containment of the contents after a 12-foot drop.

42 ENGINEERING↗
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

Single-crystal NMC622 from combustion-assisted solid-state synthesis: Tunable particle size, voltage-dependent stability, and Li-ion diffusion

Cost-effective and scalable synthesis of single-crystal lithium–metal-oxide cathodes with controlled size and morphology remains challenging for advancing high-performance lithium-ion batteries. Here, we demonstrate a solution combustion–assisted solid-state method for producing single-crystal NMC622 with tunable particle size at various lithium stoichiometries. Structural and electronic characteristics were probed using synchrotron-XANES, EXAFS, XRD and XPS, confirming well-defined coordination environments and phase purity up to Li ≈ 1.3. The electrochemical behavior of LixNMC (x = 1.0 and 1.3) single crystals was evaluated across 2.8–4.3 V and 2.8–4.7 V windows to elucidate the effects of lithium content and operating voltage. At 2.8–4.3V, Li1.3NMC exhibits higher initial capacity due to its larger lithium inventory, while Li1.0NMC shows superior long-term retention driven by its larger crystal size and reduced structural distortion. Increasing the cutoff voltage to 4.7 V enhances the initial capacity of both compositions by 17–25%, but long-term capacity retention ultimately converges to values comparable to those at 4.3 V due to voltage-induced degradation, where Li+ diffusion constant remains lying ranging from 10−12 –10−11 cm2s−1. Overall, this study establishes a scalable combustion-assisted route for synthesizing tunable single-crystal NMC622 and highlights the interplay between lithium stoichiometry, particle size, and voltage window in governing cathode stability.

Roy, Subrata C [Jackson State University]↗
DOE OSTI2025

Novel Zwitterionic Polyurethane-in-Salt Electrolytes with High Ion Conductivity, Elasticity, and Adhesion for High-Performance Solid-State Lithium Metal Batteries

This study presents a novel polymer-in-salt (PIS) zwitterionic polyurethane-based solid polymer electrolyte (zPU-SPE) that offers high ionic conductivity, strong interaction with electrodes, and excellent mechanical and electrochemical stabilities, making it promising for high-performance all solid-state lithium batteries (ASSLBs). The zPU-SPE exhibits remarkable lithium-ion (Li+) conductivity (3.7 × 10⁻⁴ S cm−1 at 25 °C), enabled by exceptionally high salt loading of up to 90 wt.% (12.6 molar ratio of Li salt to polymer unit) without phase separation. It addresses the limitations of conventional SPEs by combining high ionic conductivity with a Li+ transference number of 0.44, achieved through the incorporation of zwitterionic groups that enhance ion dissociation and transport. The high surface energy (338.4 J m−2) and elasticity ensure excellent adhesion to Li anodes, reducing interfacial resistance and ensuring uniform Li+ flux. When tested in Li||zPU||LiFePO₄ and Li||zPU||S/C cells, the zPU-SPE demonstrated remarkable cycling stability, retaining 76% capacity after 2000 cycles with the LiFePO4 cathode, and achieving 84% capacity retention after 300 cycles with the S/C cathode. Molecular simulations and a range of experimental characterizations confirm the superior structural organization of the zPU matrix, contributing to its outstanding electrochemical performance. The findings strongly suggest that zPU-SPE is a promising candidate for next-generation ASSLBs.

Wang, Kun↗
NASA NTRS2006

Effect of Thermomechanical Processing on the Microstructure, Properties, and Work Behavior of a Ti50.5 Ni29.5 Pt20 High-Temperature Shape Memory Alloy

TiNiPt shape memory alloys are particularly promising for use as solid state actuators in environments up to 300 °C, due to a reasonable balance of proper ties, including acceptable work output. However, one of the challenges to commercializing a viable high-temperature shape memory alloy (HTSMA) is to establish the appropriate primary and secondary processing techniques for fabrication of the material in a required product form such as rod and wire. Consequently, a Ti 50.5 Ni 29.5 Pt 20 alloy was processed using several techniques including single- pass high-temperature extrusion, multiple-pass high-temperature extrusion, and cold drawing to produce bar stock, thin rod, and fine wire, respectively. The effects of heat treatment on the hardness, grain size, room temperature tensile properties, and transformation temperatures of hot- and cold-worked material were examined. Basic tensile properties as a function of temperature and the strain-temperature response of the alloy under constant load, for the determination of work output, were also investigated for various forms of the Ti 50.5 Ni 29.5 Pt 20 alloy, including fine wire.

Grain Size↗
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 OSTI2025

Micrometer: Micromechanics transformer for predicting full field mechanical responses of heterogeneous materials

Predicting mechanical responses of heterogeneous materials across scales remains a significant challenge. Traditional computational methods often struggle with complex and multiscale nature of these materials, limiting their effectiveness in real-world applications. Here, in this paper, we introduce Micrometer, a vision transformer based deep learning model designed to predict full field mechanical responses of heterogeneous materials, bridging the gap between computer vision and solid mechanics problems. We show that Micrometer, trained on a large-scale high-resolution dataset of 2D fiber-reinforced composites, can achieve state-of-the-art performance in predicting microscale strain fields across a wide range of material properties and loading conditions. Our model demonstrates accuracy and computational efficiency in applications such as computational homogenization and multiscale modeling, reducing computational time by up to two orders of magnitude compared to conventional numerical solvers while maintaining less than 1 % errors in predicting macroscale stress fields. Furthermore, we showcase Micrometer’s adaptability through transfer learning experiments on new materials with limited data, highlighting its potential to tackle diverse scenarios in computational solid mechanics. These results represent a significant step towards AI-driven innovation in materials science, addressing the limitations of traditional numerical methods and paving the way for more efficient simulations of heterogeneous materials across various industrial applications.

Composite materials↗
DOE OSTI2025

Geometric Delocalization in Two Dimensions

We demonstrate the existence of transient two-dimensional surfaces where a random-walking particle escapes to infinity in contrast to localization in standard flat two-dimensional space. We first prove that any rotationally symmetric two-dimensional membrane embedded in flat three-dimensional space cannot be transient. Then we formulate a criterion for the transience of a general asymmetric two-dimensional membrane. We use it to explicitly construct a class of transient two-dimensional manifolds with a nontrivial metric and height function but “zero average curvature,” which we dub “tablecloth manifolds.” The absence of the logarithmic infrared divergence of the Laplace-Beltrami operator in turn implies the absence of weak localization, nonexistence of bound states in shallow potentials, and breakdown of the Mermin-Wagner theorem and Kosterlitz-Thouless transition on the tablecloth manifolds, which may be realizable in both quantum simulators and corrugated two-dimensional materials.

Anderson localization↗
DOE OSTI2025

Stabilizer Scars

Quantum many-body scars are eigenstates in nonintegrable isolated quantum systems that defy typical thermalization paradigms, violating the eigenstate thermalization hypothesis and quantum ergodicity. Here, we identify exact analytic scar solutions in a 2+1 dimensional lattice gauge theory in a quasi-1D limit as zero-magic resource stabilizer states. Our results also highlight the importance of magic resources for gauge theory thermalization, revealing a connection between computational complexity and quantum ergodicity.

eigenstate thermalization↗
DOE OSTI2025

Anomalous superconductivity in twisted MoTe 2 nanojunctions

Introducing superconductivity in topological materials can lead to innovative electronic phases and device functionalities. Here, we present a unique strategy for quantum engineering of superconducting junctions in moiré materials through direct, on-chip, and fully encapsulated 2D crystal growth. We achieve robust and designable superconductivity in Pd-metalized twisted bilayer molybdenum ditelluride (MoTe 2 ) and observe anomalous superconducting effects in high-quality junctions across ~20 moiré cells. Unexpectedly, the junction develops enhanced, instead of weakened, superconducting behaviors, exhibiting fluctuations to a higher critical magnetic field compared to its adjacent Pd 7 MoTe 2 superconductor. In addition, the critical current further exhibits a notable V-shaped minimum at zero magnetic field. These features are unexpected in conventional Josephson junctions and absent in junctions of natural bilayer MoTe 2 created using the same approach. We discuss implications of these observations, including the possible formation of mixed even- and odd-parity superconductivity at the moiré junctions. Our results also demonstrate a pathway to engineer and investigate superconductivity in fractional Chern insulators.

Science & Technology - Other Topics↗
DOE OSTI2025

Bioinspired Dry‐Steam Superinsulation Straw Foam

Abstract Cellulosic materials offer sustainable advantages for building energy conservation. However, their development has been hindered by reduced thermal performance, often caused by structural collapse during the transition from solution to solid. Inspired by natural goose down, a bio‐based, lightweight insulation foam derived from agricultural waste straw is presented. Through in situ synthesis, bio‐silica fibers with branched structures capable of supporting hollow silica microspheres are fabricated. After steam‐mediated processing, the resulting foam exhibit low density (95 mg cm − 3 ), high porosity (95.5%), low thermal conductivity (0.03 ± 0.003 W mK −1 ), and a cyclic compressive strength of 90 kPa at 50% strain. Owing to the synergistic microstructure formed by branched bio‐fibers and hollow silica spheres, the bio‐silica foam exhibit outstanding thermal insulation performance relative to other bio‐based foams prepared by ambient drying. A passivated insulation panel is further developed by incorporating this material as the core component, achieving a thermal conductivity of 0.0275 W mk −1 and flexural strength of 6.85 MPa. The panel demonstrated durability with stable thermal performance throughout a 60‐day outdoor test. Moreover, the bio‐silica foam shows a carbon footprint of 7.50 kgCO₂ kg −1 at 70.2 wt.% silica, highlighting its promise as a sustainable insulation solution for green buildings.

Chemistry↗
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

Catalytic disproportionation on carbon superstructures enables long-life, high-loading Li–S batteries

Electrocatalysis has been widely explored as an effective strategy to accelerate polysulfide (PS) conversion and suppress the shuttle effect in lithium–sulfur (Li–S) batteries. However, the underlying mechanisms remain elusive, and electrocatalytic reactions are inactive during cell resting. In this work, we reveal and quantitatively analyze a previously unrecognized sulfur reduction route (SRR) driven by catalytic disproportionation at the carbon cathode surface—fundamentally distinct from conventional electrocatalysis. Unlike conventional stepwise pathways, this SRR enables high-order polysulfides (Sₓ²⁻, x = 5–8) to directly convert into S₈ and Li₂S₂, bypassing low-order intermediates. This sulfur-reduction shortcut is systematically elucidated through high-performance liquid chromatography, revealing the intrinsic catalytic contribution of carbon frameworks and the dynamic evolution of PS species. We demonstrate that carbon superstructures (CSS-0.5), assembled from nanosheet subunits with abundant N/O functionalities and interconnected charge-migration channels, synergistically promote this catalytic process. Benefiting from these features, CSS-0.5 delivers superior electrochemical performance under practical conditions, enabling high sulfur loading (6.0 mg cm⁻²) pouch cells with 80.5% capacity retention over 210 cycles. This study provides the first quantitative evidence of electrocatalytic disproportionation in Li–S batteries, offering mechanistic insights and design principles for advanced sulfur cathodes.

25 ENERGY STORAGE↗
DOE OSTI2024

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions

Abstract Magnetic materials play a crucial role in the transition to more sustainable forms of energy and electric vehicles. There is an anticipated shortage in magnetic materials in the future, and as a result there is an urgent need to discover and design new magnetic materials. Computational magnetic material design using density functional theory is daunting because of the challenge in identifying magnetic ground states from a combinatorially large set of possibilities. Machine learning offers a path forward by enabling efficient surrogate models that can more readily enumerate these states, but there is a dearth of training data available, and what is available tends to be imbalanced with too much non-magnetic data. In this work we show that the discrete and previously tackled data imbalance that exists at the level of the magnetic ordering leads to an imbalanced continuous distribution with many zeros when the data is unraveled at the atomic magnetic moment level, which subsequently leads to models with low accuracy for magnetic properties. We mitigate this by using a two-part model framework. Our scheme is able to classify atoms into magnetic and non-magnetic with an F1 score and Matthew’s correlation coefficient (MCC) of ~91% and then to provide an implicit embedding representation that maps directly onto the magnitude of the magnetic moment with a mean absolute error of 0.1 μ B . Beyond screening for new magnetic materials, we demonstrate an additional practical use case of our scheme: the provision of good initial guesses for magnetic moments in first-principles electronic relaxations. Such initialization is shown to lead to faster convergence to configurations that lie closer to the ground state.

Computer Science↗
NASA NTRS1995

Development of a High Force Thermal Latch

This paper describes the preliminary development of a high force thermal latch (HFTL). The HFTL has one moving part which is restrained in the latched position by a low melting temperature or fusible metal alloy. When heated the fusible alloy flows to a receiving chamber and in so doing at first releases the tension load in the latch bolt and later releases the bolt itself. The HFTL can be used in place of pyrotechnically activated spacecraft release devices in those instances where the elimination of both pyrotechnic shock-loading and rapid strain-energy release take precedence over the near instantaneous release offered by ordnance initiated devices.

William D Nygren↗