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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 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 OSTI2022

Renewable Energy and Efficiency Technologies in Scenarios of U.S. Decarbonization in Two Types of Models: Comparison of GCAM Modeling and Sector-Specific Modeling

Energy system projections from analytic models inform actions ranging from short-term and local decisions, such as technology and infrastructure deployment, to global and long-term negotiations and targets. Computational limits require the designers of these models to trade off between coverage and resolution. Some models, such as the Global Change Analysis Model (GCAM), represent all energy sources and uses but at a relatively coarse level of resolution. GCAM balances global supply and demand of all energy carriers by endogenously projecting prices for energy sources and costs of greenhouse gas mitigation while capturing interlinkages between the energy system, water, agriculture and land use, the economy, and the climate. This global model was used to frame the Long-Term Strategy released by the White House in 2021 and has been used to inform national and global economy-wide decarbonization discussions and strategy development for decades. Other models instead focus on a portion of the energy sector with greater detail and resolution. The Regional Energy Deployment System (ReEDS) electricity-sector model, for example, projects capacity expansion with an emphasis on integration of variable renewable energy into the grid of the future. The Transportation Energy and Mobility Pathway Options (TEMPO) transportation-sector model enables analysis of household choices in adoption, charging, and use of electric vehicles. The Scout buildings-sector model supports detailed consideration of the policies and markets that can accelerate the adoption of energy conservation measures in buildings. Such sector-specific models are instrumental in informing technology research, sectoral planning strategies, and sector-specific aspects of greenhouse gas (GHG) mitigation strategies in the United States. These global and sector-specific modeling approaches can complement each other. The global approach ensures consistent, endogenous energy pricing and resource allocation, which can substantially diverge from current conditions in transformative scenarios, while the sector-specific approach facilitates representation of granular details across spatial, temporal, technological, and market dimensions that enable exploration of particular interactions and trade-offs. This report presents the results of recent work to explore the differences and tradeoffs between these approaches by comparing GCAM with the sector-specific ReEDS, TEMPO, and Scout models. The report compares both model structures and results, and discusses their potential relevance and applications.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

Uncovering the linear boron environment in Na 3 BP 2 through solid-state 11 B NMR spectroscopy

Boron-based compounds exhibit a wide range of structural diversity, with potential applications spanning organic and inorganic chemistry. Herein, we focus on the characterization of the linear boron-phosphorus unit P═B═P in Na 3 BP 2 using solid-state nuclear magnetic resonance (ssNMR) spectroscopy and density functional theory (DFT) calculations. High-resolution 11 B ssNMR spectra were recorded at two fields, and key parameters such as chemical shift anisotropy (CSA), quadrupolar coupling constants (C Q ), and electric field gradient (EFG) tensors were extracted. The 11 B NMR results revealed a distinct chemical environment for the two-coordinate boron atom, with a CSA span (Ω) of 280 ppm and a C Q of 3.0 MHz. These values were further validated through periodic plane-wave DFT calculations, which showed good agreement with experimental results. The obtained spectral parameters are compared to other linear boron units, such as the BO 2 motif, providing a broader context for understanding boron coordination in inorganic compounds. This work expands the body of NMR knowledge on boron-containing materials, particularly for linear boron motifs. The findings contribute to the growing field of boron chemistry and its potential applications in advanced materials.

Porter, Andrew P. [Ames Laboratory (AMES), Ames, I↗
NASA NTRS1996

First principles nickel-cadmium and nickel hydrogen spacecraft battery models

The principles of Nickel-Cadmium and Nickel-Hydrogen spacecraft battery models are discussed. The Ni-Cd battery model includes two phase positive electrode and its predictions are very close to actual data. But the Ni-H2 battery model predictions (without the two phase positive electrode) are unacceptable even though the model is operational. Both models run on UNIX and Macintosh computers.

Timmerman, P.↗
DOE OSTI2026

Spinel high-entropy oxides (FeNiCrMnZnX) 3 O 4 (X = Al, mg) as anode materials for high-performance lithium-ion batteries

To address the high cost, cobalt dependency, and resource constraints typical of conventional high-entropy oxide (HEO) anodes, this study reports the successful synthesis of two Co-free, six-component spinel-type HEOs(FeNiCrMnZnAl) 3 O 4 (HEO-Al) and (FeNiCrMnZnMg) 3 O 4 (HEO-Mg), via a sol-gel method. The distinct effects of Al 3+ and Mg 2+ incorporation on the electrochemical performance and lithium storage kinetics were systematically investigated. XRD, Raman, and TEM characterizations confirm that both materials possess a pure spinel phase, uniform particle size, and homogeneous elemental distribution. Notably, electrochemical evaluations reveal that HEO-Al delivers a superior reversible capacity of 480.7 mAh g −1 after 100 cycles at 0.1 A g −1 , and maintains 354.5 mAh g −1 after 1000 long-term cycles at 1 A g −1 , significantly outperforming HEO-Mg. Kinetic analysis indicates that HEO-Al exhibits lower charge transfer resistance, a higher Li + diffusion coefficient, and a pseudocapacitive contribution of up to 82%. Furthermore, these findings demonstrate that Al substitution effectively optimizes the structural stability and lithium storage kinetics of Co-free HEOs, providing a viable strategy for designing low-cost, highly stable HEO anode systems.

Anode materials↗
DOE OSTI2026

Effects of high-dose neutron irradiation at light-water reactor relevant temperature on the mechanical properties of SiC/SiC composites

For this study, the neutron dose-dependent evolutions and the underlying mechanisms of properties of SiC fiber-reinforced SiC matrix (SiC/SiC) composites at a temperature relevant to light-water reactors (∼600 K) were investigated and analyzed. Chemical vapor infiltrated (CVI) SiC/SiC composites reinforced with Hi-Nicalon Type S or Tyranno SA3 fiber were neutron-irradiated to doses up to 30 dpa. The irradiated composites retained their flexural strengths. The thermal diffusivity and dimensional changes were mostly retained from 2.0 to 30.2 dpa. Discrepancies in irradiation responses among CVI SiC/SiC composites from different sources were found. Additional microstructural analysis using Raman spectroscopy and numerical analysis on irradiation effect on residual stress were used to explain how the microstructural variables, especially of carbon interphases, affect the mechanical properties in the 30–40 dpa dose range.

Continuous fiber-reinforced ceramic matrix composi↗
DOE OSTI2024

3D Printing ofThermally Responsive Shape Memory LiquidCrystalline Epoxy Networks

Abstract A two-component liquid crystalline epoxy network (LCEN) with shape memory behavior was developed and evaluated as a candidate material for 3D printing. The cure kinetics of the uncured material and the shape memory properties of the cured LCEN were investigated by using parallel plate rheology and dynamic mechanical analysis, respectively. A commercially available fumed silica additive was introduced to the neat, uncured material to improve the rheological properties for 3D printing. The addition of fumed silica was found to increase the yield stress, shear-thinning behavior, and toughness of the uncured epoxy ink. Polarized light microscopy, differential scanning calorimetry, and wide-angle X-ray scattering measurements between the neat and additive-modified LCEN suggested a reduction in liquid crystalline alignment in the modified LCEN, owing to interactions between crystalline domains and fumed silica, which in turn influenced the mechanical behavior. Overall, the additive was found to be successful in preserving the shape memory properties of LCEN while improving its printability.

Chemistry↗
NASA NTRS2004

Polyimide/Carbon Nanotube Composite Films for Electrostatic Charge Mitigation

Low color, space environmentally durable polymeric films with sufficient electrical conductivity to mitigate electrostatic charge (ESC) build-up have potential applications on large, deployable, ultra-light weight Gossamer spacecraft as thin film membranes on antennas, solar sails, thermal/optical coatings, multi-layer insulation blankets, etc.. The challenge has been to develop a method to impart robust electrical conductivity into these materials without increasing solar absorptivity (alpha ) or decreasing optical transparency or film flexibility. Since these spacecraft will require significant compaction prior to launch, the film portion of the spacecraft will require folding. The state-of-the-art clear, conductive coating (e.g. indium-tin-oxide, ITO) is brittle and cannot tolerate folding. In this report, doping a polymer with single-walled carbon nanotubes (SWNTs) using two different methods afforded materials with good flexibility and surface conductivities in the range sufficient for ESC mitigation. A coating method afforded materials with minimal effects on the mechanical, optical, and thermo-optical properties as compared to dispersal of SWNTs in the matrix. The chemistry and physical properties of these nanocomposites are discussed.

Smith, Joseph G., Jr.↗
NASA NTRS2003

Ultra-High-Temperature Ceramics Evaluated for Aeropropulsion Use

Ultra-high-temperature ceramics (UHTC) are a group of materials consisting of zirconium diboride (ZrB2) or hafnium diboride (HfB2) plus silicon carbide (SiC), and in some instances, carbon (C). They offer a combination of properties that make them candidates for airframe leading edges on sharp-bodied reentry vehicles. These UHTCs perform well in the environment for such applications (i.e., air at low pressures). The purpose of this study at the NASA Glenn Research Center was to examine three of these materials under conditions more representative of a propulsion environment: that is, higher oxygen partial pressure and total pressure. Relatively long, multiple-exposure cycles were emphasized. We completed an in-house study of ZrB2 plus 20 vol% SiC (abbreviated as ZS), ZrB2 plus 14 vol% SiC and 30 vol% C (ZSC), and SCS-9a SiC fiber-reinforced ZrB2 plus 20 vol% SiC (ZSS). HfB2-based compositions were not included in the study because of their high cost. The capability of UHTC for propulsion applications must be compared with that of mature, available, and commercially used ceramics such as silicon nitride (e.g., AS-800) to put things in proper perspective. In terms of mechanical properties, UHTCs fall short in terms of strength and fracture toughness. At about 1300 C, the creep resistance of ZS appears to be superior to the creep resistance reported for AS-800. However, the stress rupture life for Si3N4 under stress and temperature conditions similar to those used in this study is measured in hundreds of hours. Because of oxidation, ZS could not achieve such lives. In terms of oxidation resistance, acceptable amounts of material recession in 1 hour to thousands of hours, depending on the specific propulsion application, are on the order of 100 to 300 mm. This converts to an acceptable range of parabolic recession rate constants kp" of approximately less than or equal to 10(exp -1) to 10(exp -2) square millimeters per hour for a 1-hr application. For a 100-hr application, an acceptable range of kp" would be less than or equal to those values divided by 100. For the more oxidation resistant ZS material, measured parabolic recession rate constants were 4.7 x 10(exp -3) millimeters per hour at 1327 C, 7.8 x 10(exp -2) square millimeters per hour at 1627 C, and 1.3 millimeters per hour at 1927 C. Thus, recession rate constants for ZS are acceptable at 1327 C for a 1-hr application, but here silicon nitride is a superior material. At 1627 C, ZS oxidation is marginal for a 1-hr application, but dimensional growth would be an issue. In a 100-hr application, ZS cannot be considered at any temperature. Our cursory examination of thermal shock, both from a theoretical and experimental viewpoint, indicated that the ZS and ZSC UHTCs are inferior to AS-800 silicon nitride. On the basis of this limited study, UHTCs are not ready to be considered as aeropropulsion materials for any applications longer than a few minutes. Current materials suffer from aggressive oxidation and moisture attack (Quynhgiao Nguyen, NASA Glenn, and Raymond C. Robinson, QSS Group, Inc., Cleveland, OH, 2002, private communication), and they are susceptible to thermal shock. For long-term propulsion applications, major improvements in environmental durability are needed. Work is in progress to improve the oxidation resistance of UHTC materials.

Stanley R Levine↗
DOE OSTI2024

Passive continuous variable quantum key distribution scheme using a thermal source

A passive continuous variable quantum key distribution scheme, where Alice splits the output of a thermal source into two beams, measures one locally and transmits the other mode to Bob after applying attenuation. A secure key can be established based on measurements of the two beams without the use of a random number generator or an optical modulator.

Qi, Bing↗
DOE OSTI2025

AIVT: Inference of turbulent thermal convection from measured 3D velocity data by physics-informed Kolmogorov-Arnold networks

We propose the artificial intelligence velocimetry-thermometry (AIVT) method to reconstruct a continuous and differentiable representation of the temperature and velocity in turbulent convection from measured three-dimensional (3D) velocity data. AIVT is based on physics-informed Kolmogorov-Arnold networks and trained by optimizing a loss function that minimizes residuals of the velocity data, boundary conditions, and governing equations. We apply AIVT to a set of simultaneously measured 3D temperature and velocity data of Rayleigh-Bénard convection, obtained by combining particle image thermometry and Lagrangian particle tracking. This enables us to directly compare machine learning results to true volumetric, simultaneous temperature and velocity measurements. We demonstrate that AIVT can reconstruct and infer continuous, instantaneous velocity and temperature fields and their gradients from sparse experimental data at a high resolution, providing an additional approach for understanding thermal turbulence.

Science & Technology - Other Topics↗
DOE OSTI2025

Fluidized Bed Gasification For Conversion of Biomass and Waste Materials to Renewable Hydrogen

This project was undertaken in order to study the potential for hydrogen production, at low cost, from mixtures of biomass and municipal solid waste (MSW). This approach allows for the production of hydrogen with a very low fossil carbon burden, while taking advantage of tipping fees (associated with MSW) to improved process economics. The team sourced three primary feedstocks (wood, MSW, and waste plastics) and characterized them comprehensively using established techniques with a long track record in the field of gasification. All three primary feedstocks were highly reactive and lost most of their mass during initial devolatilization. The production of tars, including heavy tars, was quite high, and was most problematic in the case of the MSW and Waste Plastics feedstocks. Little practical difference was identified between the MSW and Waste Plastics materials, and the addition of bed-forming materials (dolomite and brown alumina) to the feedstocks was found to reduce production of tars during devolatilization under thermogravimetric analysis and/or Fischer Assay conditions. A series of four tests in a lab-scale bubbling-fluidized-bed gasifier, at 50 psig of pressure and about 825 C, confirmed these findings. Pellet feedstocks, broken into fragments, were used for these tests, and pellets comprised of 50% MSW and 50% biomass were found to be the best option in terms of fossil carbon burden, economic potential, and gasification characteristics. Tests were then undertaken in a pilot-scale gasifier facility based on the GTI U-Gas fluidized-bed gasification technology. The feedstock handling train of the 20 TPD U-Gas pilot-scale gasifier located in Des Plaines, IL, was operated under simulated gasification conditions, and the 50/50 pellets were found to be very robust and unproblematic. An improved design for the forward end of the feedstock injection screw of the gasifier was developed and installed. The design approach was based on improved passive cooling of the front-most shroud at the end of the screw, since this approach was found in comprehensive modeling studies to be more than sufficient to accomplish the project objectives associated with this phase of the work, while also avoiding thermal gradients that could have caused heat-stress-induced damage to the refractory around the feedstock inlet if an active cooling approach had been applied. Careful technoeconomic analysis (TEA) of two possible 1000 TPD facilities was carried out. The TEA of conversion of MSW with corn stover in one case, and MSW with woody feedstock in the other case, showed that both had the potential to provide hydrogen at about $1/kg (minimum selling price, 2018 dollar basis). Of the two TEA cases, the one that was based on the conversion of wood in the southeastern USA was found to have slightly better economic potential. The other TEA case was based on a real location in Nebraska and called for corn stover feedstock conversion along with MSW. An underserved communities outreach program plan was developed in cooperation with personnel from the Nebraska Public Power District.

08 HYDROGEN↗
DOE OSTI2026

Associative polymers with controlled sticker placement: How reversible bond distribution and density govern polymer dynamics

Associative polymers with precisely arranged stickers offer opportunities to program material properties with molecular precision. Yet, it remains unclear how the placement and fraction of stickers dictate structure, dynamics, and macroscopic properties. By developing a model unentangled polymer system with hydrogen-bonding stickers, we show that randomly distributed stickers neither form clusters nor change flow properties, whereas stickers placed at chain ends drive nanocluster formation even at low concentrations. Adding more end stickers produces a rubbery plateau spanning eight decades in frequency with two distinct relaxation timescales, in contrast to the single plateau predicted by the classic sticky Rouse model. These results demonstrate that sticker distribution dictates whether associative polymers undergo nanocluster formation or microphase separation, while substantial alterations in dynamics and viscoelasticity require both sticker aggregation and thermomechanical stability of associated domains. Our findings resolve a longstanding debate on associative polymer dynamics and provide molecular design rules for programmable soft materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Salt‐Assisted Vapor–Liquid–Solid Growth of 1D van der Waals Materials

The method of salt-assisted vapor–liquid–solid (VLS) growth is introduced to synthesize 1D nanostructures of trichalcogenide van der Waals (vdW) materials, exemplified by niobium trisulfide (NbS 3 ). The method uses a unique catalyst consisting of an alloy of Au and an alkali metal halide (NaCl) to enable rapid and directional growth. High yields of two types of NbS 3 1D nanostructures, nanowires and nanoribbons, each with sub-ten nanometer diameter, tens of micrometers length, and distinct 1D morphology and growth orientation are demonstrated. Strategies to control the location, size, and morphology of growth, and extend the growth method to synthesize other transition metal trichalcogenides, NbSe 3 and TiS 3 , as nanowires are demonstrated. Finally, the role of the Au–NaCl alloy catalyst in guiding VLS synthesis is described and the growth mechanism based on the relationships measured between structure (growth orientation, morphology, and dimensions) and growth conditions (catalyst volume and growth time) is discussed. These results introduce opportunities to expand the library of emerging 1D vdW materials to make use of their unique properties through controlled growth at nanoscale dimensions.

1D van der Waals material↗
DOE OSTI2024

Simulating hindered grain boundary diffusion using the smoothed boundary method

Abstract Grain boundaries can greatly affect the transport properties of polycrystalline materials, particularly when the grain size approaches the nanoscale. While grain boundaries often enhance diffusion by providing a fast pathway for chemical transport, some material systems, such as those of solid oxide fuel cells and battery cathode particles, exhibit the opposite behavior, where grain boundaries act to hinder diffusion. To facilitate the study of systems with hindered grain boundary diffusion, we propose a model that utilizes the smoothed boundary method to simulate the dynamic concentration evolution in polycrystalline systems. The model employs domain parameters with diffuse interfaces to describe the grains, thereby enabling solutions with explicit consideration of their complex geometries. The intrinsic error arising from the diffuse interface approach employed in our proposed model is explored by comparing the results against a sharp interface model for a variety of parameter sets. Finally, two case studies are considered to demonstrate potential applications of the model. First, a nanocrystalline yttria-stabilized zirconia solid oxide fuel cell system is investigated, and the effective diffusivities are extracted from the simulation results and are compared to the values obtained through mean-field approximations. Second, the concentration evolution during lithiation of a polycrystalline battery cathode particle is simulated to demonstrate the method’s capability.

Materials Science↗
NASA NTRS2017

Legacy of the Asteroid Redirect Robotic Mission (ARRM)

NASA’s proposed Asteroid Redirect Robotic Mission (ARRM) began with the recognition in a 2010 NASA study that emerging high-power solar electric propulsion technology could be used to rendezvous with, capture, and return an entire, very small (~10,000 kg), near Earth asteroids to the International Space Station. A 2011 workshop by the Keck Institute for Space Studies (KISS) extended the earlier NASA study to asteroid masses of order 500,000 kg by returning them to cislunar space. Subsequent detailed NASA studies in 2013-2014 confirmed the feasibility of this concept. This led to the establishment of the Asteroid Redirect Mission program that consisted of a robotic mission to return multiple tons of asteroid material to cislunar space and a crewed mission to rendezvous with the robotic vehicle, perform two extra vehicular activities (EVAs), collect samples of the asteroid material, and return this material to Earth. Implementation of ARRM got midway through Phase B before being cancelled in April 2017. Although ARRM was cancelled, it has left a near-term legacy of positive impacts to the human spaceflight community, the planetary defense community, the deep space science community, and asteroid mining interests.

John R Brophy↗
DOE OSTI2026

Novel additive manufacturing for plasma facing materials ‐ creating a research pathway for minority students

This project addresses two critical and intertwined challenges in fusion energy, namely the shortage of a broadly trained scientific workforce and the lack of scalable manufacturing solutions for plasma-facing components (PFCs). Through a collaboration among Florida International University (FIU), Miami Dade College (MDC), and Purdue University, the project established structured, reproducible educational and research pathways that recruit and advance students from institutions historically outside the fusion energy enterprise, building the human capital that this field urgently needs. The project integrates the complementary research strengths of FIU and Purdue to investigate flash sintering as a transformative processing route for tungsten-based PFCs. Unlike conventional sintering approaches, flash sintering offers rapid densification at significantly reduced thermal budgets, making it a compelling candidate for fabricating complex tungsten geometries that must withstand extreme plasma-facing environments. Systematic experimental and modeling efforts will elucidate the fundamental mechanisms governing microstructure evolution, grain boundary chemistry, and thermomechanical response during flash sintering — knowledge that is presently lacking but essential for translating this technology into reliable manufacturing practice. The convergence of workforce development and cutting-edge manufacturing research positions this project to deliver measurable, durable impact: a pipeline of fusion-ready researchers cultivated through expanded institutional partnerships, and a validated materials processing framework that accelerates domestic readiness for next-generation fusion reactor construction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1997

Studies of Flame Structure in Microgravity

The present research endeavor is concerned with gaining fundamental understanding of the configuration, structure, and dynamics of laminar premixed and diffusion flames under conditions of negligible effects of gravity. Of particular interest is the potential to establish and hence study the properties of spherically- and cylindrically-symmetric flames and their response to external forces not related to gravity. For example, in an earlier experimental study of the burner-stabilized cylindrical premixed flames, the possibility of flame stabilization through flow divergence was established, while the resulting one-dimensional, adiabatic, stretchless flame also allowed an accurate means of determining the laminar flame speeds of combustible mixtures. We have recently extended our studies of the flame structure in microgravity along the following directions: (1) Analysis of the dynamics of spherical premixed flames; (2) Analysis of the spreading of cylindrical diffusion flames; (3) Experimental observation of an interesting dual luminous zone structure of a steady-state, microbuoyancy, spherical diffusion flame of air burning in a hydrogen/methane mixture environment, and its subsequent quantification through computational simulation with detailed chemistry and transport; (4) Experimental quantification of the unsteady growth of a spherical diffusion flame; and (5) Computational simulation of stretched, diffusionally-imbalanced premixed flames near and beyond the conventional limits of flammability, and the substantiation of the concept of extended limits of flammability. Motivation and results of these investigations are individually discussed.

C K Law↗