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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 OSTI2026

Electron-Deficient Phenazines: Synthesis, Structures, Redox, and Optoelectronic Properties in the Gas Phase, in Solution, and in the Solid State

High-temperature gas-phase reactions of 1,4-C4F8I2 with phenazine (PHNZ) afforded new thermally- and air-stable derivatives with cyclo-C4F8 substituents, viz. 1,2-PHNZ(C4F8), 2,3-PHNZ(C4F8), 1,2:6,7-PHNZ(C4F8)2, 1,2:7,8-PHNZ(C4F8)2, and 1,2:8,9-PHNZ(C4F8)2. Reactions in the presence of Cu powder resulted in reductive-defluorination/aromatization of some of the cyclo-C4F8 substituents to produce 2,3-PHNZ(C4F4), 2,3-PHNZ(C4HF3), and 1,2:6,7-PHNZ(C4F8)(C4F4), which are formally tri- or tetrafluoro derivatives of benzo[a]phenazine. Single-crystal X-ray diffraction structures of these compounds demonstrate the planarity of 2,3-PHNZ(C4F4) and 2,3-PHNZ(C4HF3) and ordered p-stacking in 1,2-PHNZ(C4HF3), 1,2-PHNZ(C4F4), 1,2-PHNZ(C4F8), and 2,3-PHNZ(C4F8). Low-temperature gas-phase photoelectron spectra of the PHNZ(C4F8)1,2 compounds show that they are strong electron acceptors, with the three PHNZ(C4F8)2 isomers having electron affinities exceeding that of C60. Cyclic voltammetry in acetonitrile show that the five PHNZ(C4F8)1,2 compounds exhibit reversible one-electron reductions with large positive shifts in their reduction potentials relative to unsubstituted PHNZ. Spectroelectrochemical absorption and EPR spectra of PHNZ(C4F8)1,2- • anion radicals and extensive DFT calculations revealed the significant role that the different substitution patterns have on determining the optoelectronic properties of the PHNZ(C4F8)1,2 derivatives and PHNZ(C4F8)1,2- • anion radicals. Time-resolved microwave conductivity measurements and photoluminescence spectra of blends of the PHNZ(C4F8)1,2 derivatives with the donor poly(3-hexylthiophene) (P3HT) were recorded to assess the possible use of the new compounds in optoelectronic devices.

Balser, Sebastian↗
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 OSTI2026

Polarized target nuclear magnetic resonance measurements with deep neural networks

Continuous-wave Nuclear Magnetic Resonance (CW-NMR) operated in constant-current mode has served as a foundational technique for polarization measurement in solid-state dynamically polarized targets within nuclear and high-energy physics experiments for several decades, and it remains an essential tool. Conventional Q-meter-based phase-sensitive detection is critical for precise real-time determination of target polarization during scattering runs. However, the accuracy and reliability of these measurements are frequently compromised by elevated noise levels, baseline drift, and systematic uncertainties arising from signal isolation and fitting, ultimately degrading the overall experimental figure of merit. In this work, we report the first successful application of neural network architectures to continuous-wave NMR polarization metrology. By leveraging advanced machine learning techniques for signal extraction and denoising, we achieve a substantial reduction of fitting uncertainties under a variety of realistic simulated and experimental conditions. These improvements translate directly into more robust real-time (online) polarization monitoring and higher precision in subsequent offline analysis. By reducing analysis-induced uncertainty, the resulting methodology can improve the effective figure of merit for scattering experiments employing dynamically polarized targets and provides a new toolset for NMR-based polarimetry in high-energy and nuclear physics.

Metrology↗
NASA NTRS1994

The Solid Surface Combustion Experiment Aboard the USML-1 Mission

AA Experimental results from the five experiments indicate that flame spread rate increases with increasing ambient oxygen content and pressure. An experiment was conducted aboard STS-50/USML-1 in the solid Surface Combustion Experiment (SSCE) hardware for flame spread over a thin cellulosic fuel in a quiescent oxidizer of 35% oxygen/65% nitrogen at 1.0 atm. pressure in microgravity. The USML-1 test was the fourth of five planned experiments for thin fuels, one performed during each of five Space Shuttle Orbiter flights. Data that were gathered include gas- and solid-phase temperatures and motion picture flame images. Observations of the flame are described and compared to theoretical predictions from steady and unsteady models that include flame radiation from CO2 and H2O. Experimental results from the five esperiments indicate that flame spread rate increases with increasing ambient oxygen content and pressure. The brightness of the flame and the visible soot radiation also increase with increasing spread rate. Steady-state numerical predictions of temperature and spread rate and flame structure trends compare well with experimental results near the flame's leading edge while gradual flame evolution is captured through the unsteady model.

Robert A Altenkirch↗
DOE OSTI2025

Quasicrystal stability and nucleation kinetics from density functional theory

The aperiodic order of quasicrystals bridges the amorphous and crystalline regime, so it has remained unclear whether quasicrystals are metastable or stable phases of matter. Density functional theory is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio methods. Here, in this work, we perform first-principles calculations on quasicrystal nanoparticles of increasing size, from which we can directly extrapolate their bulk and surface energies. Using this technique, we determine with high confidence that the icosahedral quasicrystals ScZn 7.33 and YbCd 5.7 are ground-state phases, thus revealing that translational symmetry is not a necessary condition for the zero-temperature stability of inorganic solids. Although we found the ScZn 7.33 quasicrystal to be thermodynamically stable, we show on a mixed thermodynamic and kinetic phase diagram that its solidification from the melt is limited by nucleation, which illustrates why even stable materials may be kinetically challenging to grow. Our techniques broadly open the door to first-principles investigations into the structure–bonding–stability relationships of aperiodic materials.

density functional theory↗
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)↗
DOE OSTI2025

Improving Ionic Conformality Across Polymer Electrolyte|Electrode Interfaces

Maintaining uniform ionic transport at electrode|electrolyte interfaces, i.e., ionic conformality, remains challenging in polymer electrolyte (PE)-based solid-state batteries. Morphological conformality does not necessarily imply ionic conformality. In PEs, which typically consist of a mechanically supporting component and distinct ionically conductive components, the rearrangement or depletion of mobile ion-conductive domains at interfaces can disrupt ionic transport pathways. Such localized ionic depletion contributes to interfacial instability and capacity degradation in high-voltage lithium-metal batteries. Herein, an electrolyte design approach aimed at minimizing interfacial heterogeneities is demonstrated through compositional adjustments, characterized by spatially resolved structural and chemical X-ray techniques and NMR diffusometry to elucidate ion transport dynamics. This approach improves ionic conformality at electrode interfaces, enhancing cycling stability in Li||LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NMC811) coin and pouch cells cycled at high voltages. These results contribute to understanding interfacial behaviors in multiphase PEs and inform strategies for improving stability across solid-state battery interfaces.

36 MATERIALS SCIENCE↗
NASA NTRS2026

Beyond Melting: Amorphous Bonding for Joining and Consolidation

Crystallization may be the hidden constraint in thermoplastic composite manufacturing. It requires tightly controlled cooling, induces residual stresses through shrinkage, and introduces path-dependent behavior that complicates predictive modeling yet remains essential for structural performance. This work asks: can bonding be achieved without relying on melt-driven crystallization? To address this, thin (5–20 μm) polyetherimide (PEI) interlayers are pre-healed to slow-cooled polyaryletherketone (PAEK) in two contexts. The first, Thermabond®, is sub-melt joining of low melt-PAEK laminates. Results show that bond quality is governed primarily by processing (i.e., adequate healing and film handling) rather than modest changes in interlayer thickness. This concept is then extended to laminate-scale manufacturing through an architecture known as OATMEAL (Out-of-autoclave Amorphous/semicrystalline Thermoplastic Material for Energy-efficient Aerospace-grade Laminates). PEI is healed to carbon fiber reinforced polyetheretherketone (PEEK) at the prepreg and excess PEI is then ablated from the surface. Crystallinity is developed off-line during prepreg fabrication, while subsequent consolidation occurs below the melt temperature to preserve it. Cross-ply warpage experiments show that, contrary to intuition, repeated amorphous interfaces reduce global curvature by lowering the effective stress lock-in temperature and eliminating crystallization shrinkage from the lamina response. Correspondingly, laminate behavior is accurately predicted using classical laminate theory (CLT) with a single effective stress-free temperature, whereas conventional CF/PEEK requires accounting for crystallization-driven effects. By decoupling interfacial healing from crystallization, OATMEAL enables sub-melt consolidation, reduces energy consumption by up to 75%, and increases manufacturing throughput by fivefold. These results demonstrate that amorphous bonding is not only a joining strategy, but a pathway to more predictable and scalable thermoplastic composite manufacturing.

solidification↗
DOE OSTI2026

Ionic Interdiffusion at Cathode|Solid-Electrolyte Interface: A Machine Learning–Assisted Multiscale Investigation and Mitigation Strategies

Future lithium batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. However, most solid electrolytes are thermodynamically unstable against layered oxide cathodes. In this study, the stability of LiCoO2 (LCO) cathode with Li10GeP2S12 (LGPS) solid electrolyte is investigated using ab initio molecular dynamics (AIMD) and machine learning molecular dynamics (MLMD). The propensity of ionic interdiffusion, formation of a passivating interphase layer, and corresponding decay in cell performance is addressed using a continuum model. Large-scale MLMD simulations confirm that the LCO|LGPS interface permits interdiffusion of cobalt (Co) and other ionic species, leading to the formation and growth of a resistive interphase and to dramatic capacity fade even in the first cycle. We examine the literature evidence that incorporating a thin layer of LiNb0.5Ta0.5O3 (LNTO) between LCO and LGPS prevents the interdiffusion of ions. Atomistic simulations suggest that substituting lithium (Li) in LNTO with Co is thermodynamically unfavorable, thereby inhibiting ionic interdiffusion. The stable Nb5+/Ta5+ states form a rigid metal-oxide framework, which consequently also prevents the substitution of niobium (Nb) or tantalum (Ta). However, continuum-level analysis suggests that the higher mechanical stiffness of LNTO can lead to interfacial delamination between the LCO and LNTO. This phenomenon reduces the effectiveness of the protective layer. This paper, therefore, highlights the need to develop novel interlayers that balance low ionic interdiffusion with low mechanical stiffness.

Ncube, Musawenkosi K.↗
DOE OSTI2026

Adapting High-Resolution X-Ray Microcalorimeter Spectrometers to Transform MFE Plasma Diagnostics

The aim of this project was to begin the transformation of magnetic fusion energy (MFE) X-ray diagnostics by applying detector technology developed over the past several decades by the astrophysics community. We installed and operated an X-ray microcalorimeter detector system under fusion-relevant plasma conditions at the Madison Symmetric Torus (MST). X-ray microcalorimeter spectrometers combine the best characteristics of instrumentation currently available on fusion devices: the high spectral resolution of crystal spectrometers (2 eV) and broadband coverage provided by pulse-height analysis systems. These spectrometers have small port-access requirements, a key advantage for future MFE experiments. This new plasma diagnostic technique will satisfy the need for multispecies impurity ion data by providing absolute measurements of impurity core accumulation, and it will provide the core impurity ion temperature. This project was a joint effort between Lawrence Livermore National Laboratory (LLNL) and researchers at the Wisconsin Plasma Physics Laboratory (WiPPl) at the University of Wisconsin–Madison (UW–Madison). Megan E. Eckart is the principal investigator at LLNL, which is funded separately from UW–Madison. This final report fulfills the reporting obligation of the UW–Madison effort.

Den Hartog, Daniel J. [Department of Physics, Univ↗
DOE OSTI2025

Characterizing and modeling the mechanical behavior of an anion exchange membrane for carbon capture applications

A new direct air capture (DAC) technology uses a moisture swing (MS) process with anion exchange membranes, potentially offering a more energy-efficient way to remove CO₂ from the air. In this MS process, the membrane absorbs CO₂ as it dries and releases it when water is added. Understanding the mechanical behavior of these membranes is essential for improving the design and efficiency of DAC systems and prolonging sorbent lifetime. This study tested one anion exchange membrane, Fumasep’s FAA-3, under mechanical loading and various temperature and humidity conditions to measure its swelling, stiffness, strength, plastic deformation, and stress relaxation. Experimental results were used to identify a mechanical model for FAA-3 that can be used to predict the material’s nonlinear viscous behavior under various loads and environments. Unlike prior studies that assumed linear elastic behavior, this work incorporates humidity-dependent swelling, thermal expansion, and nonlinear viscoelasticity of FAA-3 in both the experiments and the model.

Direct air capture↗
DOE OSTI2026

The Future Polarized Target Program at Jefferson Lab

Polarized targets have played a crucial role in Jefferson Lab's exploration of nuclear structure over the past four decades. The three original experimental halls have seen 19 separate installations of polarized solid or gas targets for use in the particle physics scattering experiments, and this trend will continue in the next decade. Five polarized target systems are in preparation for use at JLab in the coming years. Hall B will see the use of two solid polarized targets, one longitudinally polarized to the beam, the other transversely, as well as a novel 3He gas polarized target. In Hall C, new experiments will augment the tensor polarization in dynamically polarized solids. Plans are under development to bring a polarized solid target to Jefferson Lab's photon beam hall, Hall D, for the first time. To support these efforts, the JLab polarized target group is building a test laboratory to develop dynamic nuclear polarization techniques, as well as an apparatus to irradiate target material using electrons from JLab's injector test facility. In this talk, we will explore the development progress and plans for each of these efforts.

Maxwell, James [Thomas Jefferson National Accelera↗
DOE OSTI2025

A Reductively Stable Electrolyte Realizes Deep Cycling Behavior in Anode‐free Sodium Batteries

For anode‐free sodium batteries to achieve practical consideration, highly reversible chemistries require exceptional ≥99.95% coulombic efficiencies that maintain over prolonged cycling periods. To do so, consumption of this severely limited sodium inventory must be restricted while metal nucleation processes that comprise the in situ formed metal anode are improved. Herein, we describe a fluorine‐free carborane electrolyte that satisfies these criteria by emphasizing reductive stability and weakly coordinating anion behavior as design principles. We find this approach promotes the development of a thin, robust SEI chemistry rich in both organic speciation and boron. The electrolyte described herein exhibits ideal metal nucleation behavior on one‐micron thin carbonaceous current collector surfaces and achieves a metal deposition/stripping efficiency near parity for 400 cycles. This novel anode chemistry is introduced to anode‐free full cell configurations where 87% of the initial discharge capacity is retained after 1000 cycles at 2.0 C. In conclusion, post‐test characterization of deep‐cycled anode‐free cells reveals suppressed capacity fade in these systems is attributed to the chemical stability of the carborane anion.

anode-free↗
NASA NTRS1992

Advanced Solid Rocket Motor Project Status

The objectives of the project are the following: (1) to improve system safety and reliability; (2) to improve Space Shuttle Payload performance - 12,000 lb; (3) to optimize program cost; and (4) to promote a competitive solid rocket motor industry. The topics are presented in viewgraph form and include the Advanced Solid Rocket Motor (ASRM) project team, ASRM design, design schedules, and technical issues.

Keith Coates↗
DOE OSTI2027

A multi-region approach for the analysis of porous materials and gas-solid reactions using USAXS-SAXS-WAXS: application to CaO carbonation

The reaction rate of gas-solid non-catalytic reactions is typically investigated using reactant conversion data over time and ex-situ measurements of the porous solid reactant textural properties; these data enable the experimental estimation of the initial intrinsic reaction rate, whereas the evolution of the textural properties and the reaction rate over time are evaluated theoretically using reaction models. In this work, a different methodology is presented, based on: a) in-situ time-resolved USAXS-SAXS-WAXS measurements of the solid sample, and b) a multi-region modeling approach; this methodology allows for the estimation of the textural properties and the intrinsic reaction rate at any time during the reaction. Referring to a reaction in which a solid product is obtained from a solid reactant and a gaseous reactant, the porous particle is described as consisting of several distinct regions with different microstructural properties, and both a gas-solid reaction model and a SAXS model are derived and applied to the carbonation of porous CaO. The proposed reaction model highlights the role of the inaccessible reactant and accurately predicts the solid reactant conversion versus time profile. The SAXS model accurately predicts the measured linear trends of the Porod invariant and of the pre-factor of the power law scattering profile versus CaO mass fraction; in the absence of chemical reactions, the proposed equations extend classical SAXS theory to porous materials containing macropores and nonporous solid phases in addition to standard nanoscale inhomogeneous regions.

CO2 solid sorbents↗