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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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1,770 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Theory of stimulated and spontaneous axion scattering.

We present a theory for nonlinear, resonant excitation of dynamical axions by counterpropagating electromagnetic waves in materials that break both 𝒫 and 𝒯 symmetries. We show that dynamical axions can mediate an exponential growth in the amplitude of the lower frequency (Stokes) beam. We also discuss spontaneous generation of a counterpropagating Stokes mode, enabled by resonant amplification of quantum and thermal fluctuations in the presence of a single pump laser. Remarkably, the amplification can be orders of magnitude larger than that obtained via stimulated Brillouin and Raman scattering processes, and can be modulated with the application of external magnetic fields, making stimulated axion scattering promising for optoelectronics applications.

Smith, M.↗
DOE OSTI2026

Validation Data for Benchmarking Wire Arc Additive Manufacturing Process Simulations

Residual stresses cause geometric distortion and affect mechanical performance of additively manufactured structures, yet they are notoriously difficult to assess and predict. Distortion (warpage) can drive parts outside dimensional tolerance limits, leading to part rejection or rework. For parts that meet tolerance, locked-in residual stress fields can affect structural integrity during operation, particularly subcritical cracking by fatigue, creep, or corrosion. This work develops benchmark data for a common additive manufacturing process (Wire Arc Additive Manufacturing) that can be applied for calibration and validation of physical process models that predict residual stress fields. The work includes design of two different samples of differing geometry, detailed manufacturing records for a set of physical samples, and an extensive set of residual stress measurement data developed using two diverse techniques (the contour method and neutron diffraction). An initial application of the work is also reported, where a modeling challenge was issued to secure residual stress model predictions from two independent laboratories that were blind to residual stress measurement data. These initial blind residual stress predictions show significant discrepancies relative to the measurement data, illustrating the potential value of the underlying validation data. An open repository for this work, including the sample designs, manufacturing process records, and the residual stress data, is also provided for future application in non-blind validation efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br

Abstract We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br. All valid stoichiometries, Lewis-rule-consistent graphs, and stable conformers (identified via GFN2-xTB) were enumerated combinatorially, yielding 577k conformational isomers spanning 258k constitutional isomers and 5,599 unique stoichiometries. DFT (ωB97X-D3/cc-pVDZ) optimizations were performed for all, and diffusion quantum Monte Carlo (DMC@PBE0(ccECP/cc-pVQZ)) energies are provided for 10,793 lowest-energy conformers with up to 4 heavy atoms. VQM24 includes structures, vibrational modes, rotational constants, thermodynamic properties (Gibbs free energies, enthalpies, ZPVEs, entropies, heat capacities), and electronic properties such as atomization, electron interaction, exchange-correlation, dispersion energies, multipole moments (dipole to hexadecapole), alchemical potentials, Mulliken charges, and wavefunctions. Machine learning models of atomization energies on this dataset reveal significantly higher complexity than QM9, with none achieving chemical accuracy. VQM24 offers a rigorous, high-fidelity benchmark for evaluating quantum machine learning models.

Science & Technology - Other Topics↗
DOE OSTI2026

RADAI: A Large-Scale Realistic Dataset for Radiation Detection Algorithm Development

Open, realistic datasets are essential for developing and benchmarking radiation detection algorithms, yet they remain scarce. The Radiological Anomaly Detection and Identification (RADAI) project was develop to create datasets that meet the training and testing needs for sophisticated radiation detection algorithms. The RADAI dataset is a large-scale synthetic resource that integrates high-fidelity Monte Carlo simulations with realistic urban scenarios to capture both background variability and source signatures. RADAI models construction-material NORM, people and vehicles, urban clutter, and dynamic environmental effects such as cosmic-ray and rain-induced transients, and they provide list-mode detector data with motion and response modeling suitable for algorithm training and evaluation. The RADAI project resulted in three publicly-released complementary datasets together with an online scoring portal for standardized performance assessment and an open software toolkit that supports data access, augmentation, model development, and evaluation. These resources enable reproducible comparisons across methods and promote rigorous studies at the scale required by contemporary machine learning. By grounding algorithm development in realistic, well-documented conditions, RADAI supports progress toward more robust detection, identification, and localization in complex urban environments.

Ghawaly, James M. [Division of Computer Science an↗
DOE OSTI2026

Ultrafast Raman probe of the photoinduced superconducting to normal state transition in the cuprate Bi 2 ⁢Sr 2 ⁢CaCu 2 ⁢O 8+𝛿

Here, we report an ultrafast Time-Resolved Raman scattering study of the out-of-equilibrium photoinduced dynamics across the superconducting to normal state phase transition of the cuprate Bi 2 ⁢Sr 2⁢ CaCu 2 ⁢O 8+𝛿 . Using the polarization-resolved momentum space selectivity of Raman scattering, we track the superconducting condensate destruction and recovery dynamics with subpicoseconds time resolution in the antinodal region of the Fermi surface where the superconducting gap is maximum. Leveraging ultrafast Raman thermometry, we find a significant dichotomy between the superconducting condensate and the quasiparticle temperature dynamics near the antinodes, which cannot be framed in terms of a single effective electron temperature. The present work demonstrates the ability of Time-Resolved Raman scattering to selectively probe out-of-equilibrium pathways of different electronic subdegrees of freedom during a photoinduced phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Disorder-induced spin-cluster magnetism in a doped kagome spin liquid candidate

The search for new quantum spin liquid materials relies on systems with strong frustration such as spins on an ideal kagome lattice. However, lattice imperfections can have substantial effects which are as yet not well understood. In recent work, the two-dimensional kagome system YCu 3 ⁢(OH) 6 ⁢[(Cl 𝑥 ⁢Br (1−𝑥) ) 3−𝑦 ⁢(OH) 𝑦 ] has emerged as a leading candidate hosting a Dirac spin liquid which appears to survive at least for 𝑥 < 0.4, associated with alternating-bond-hexagon (ABH) disorder. Here in magnetic samples with 𝑥 = 0.58, 𝑦 = 0.1 we report unusual in-plane ferromagnetic canting (FM) of the in-plane antiferromagnet (AFM), with an unusually wide regime of short-ranged order, and propose theoretical models to explain this behavior. First, we show that Kitaev-type exchanges naturally arise on the kagome lattice to second order in the known Dzyaloshinskii-Moriya exchanges, and that these interactions can produce the unusual in-plane FM canting from antichiral AFM. Second, we propose a phenomenological model of weakly FM-canted spin clusters to describe the short-ranged regime and analyze quantum fluctuations in an ABH toy model to show how ABH disorder can stabilize this regime. Here, the combination of experimental observation and theory suggests that kagome-Kitaev interactions and ABH disorder are necessary for describing the magnetic fluctuations in this family of materials, with potential implications for the proposed proximate spin liquid phase.

Seth, Arnab [Georgia Institute of Technology, Atla↗
NASA NTRS1986

Multikilowatt Bipolar Nickel/Hydrogen Battery

High energy densities appear feasible. Nickel/hydrogen battery utilizing bipolar construction in common pressure vessel, addressing needs for multikilowatt storage for low-Earth-orbit applications, designed and 10-cell prototype model tested. Modular-concept-design 35-kW battery projected energy densities of 20 to 24 Wh/b (160 to 190 kj/kg) and 700 to 900 Wh/ft3 (90 to 110 MJ/m3) and incorporated significant improvements over state-of-the-art storage systems.

Source record↗
NASA NTRSDate not supplied

Practical Tips for Setting Up an LS-DYNA MAT_213 Analysis

Since 2012, NASA has actively contributed to the development and application of the LS-DYNA MAT_213 material model to predict responses under dynamic loading events. This presentation provides a high-level overview of MAT_213 and captures practical tips and suggestions for using it.

MAT_213↗
DOE OSTI2025

IBPSA Project 2 BOPTEST: An update on the test cases available in the framework for testing advanced control strategies in buildings

Project 2 develops software infrastructure, test cases, and extensions for the Building Optimization Testing Framework (BOPTEST) to address the expanding needs of building and urban energy system controls through open international collaboration. This paper provides an overview of the new test cases available as of BOPTEST version 0.7.1. Each test case is developed using open-source Modelica libraries and Spawn of EnergyPlus, enabling the creation of high-fidelity building models that incorporate envelope dynamics, Heating Ventilation and Air Conditioning (HVAC) systems, and explicit control representations. Currently, eight test cases are available, with five additional cases under development. These test cases cover a wide range of climates, building types, and HVAC systems. This paper compiles and summarizes test case descriptions, cites original manuscripts that developed them for a more detailed description, and reports baseline control performance metrics. Furthermore, two example applications are presented: one illustrating different levels of control, from supervisory to low-level, and another demonstrating how Model Predictive Control (MPC) solutions must be adapted from continuous to integer to control some building actuators.

Zanetti, Ettore↗
DOE OSTI2026

Kondo effect in ferromagnetic quantum critical CeRh 6 ⁢Ge 4

The mechanism of a pressure-induced quantum critical point in the heavy fermion ferromagnet CeRh 6 ⁢Ge 4 has attracted interest, as ferromagnetic quantum criticality in a clean itinerant Ce compound is typically avoided. The localized versus itinerant character of the 4⁢𝑓 electrons is a key aspect for understanding this behavior. We investigated the electronic structure of the 4⁢𝑓 shell in CeRh 6 ⁢Ge 4 using core-level photoelectron and x-ray absorption spectroscopy, demonstrating the hybridization of Ce 4⁢𝑓 with the conduction electrons. Linearly polarized x-ray absorption reveals a temperature-dependent linear dichroism consistent with the crystal-electric-field sequence as inferred from the static susceptibility. This dichroism cannot be described by an ionic full-multiplet model alone, but is reproduced by including the Kondo effect within a single-impurity Anderson model in the noncrossing approximation. The Kondo effect mixes higher-lying crystal-field states into a resulting multiorbital ground state with 4⁢𝑓 occupancy, 𝑛 𝑓 ∼ 0.9. Deviations at low temperatures between the measured linear dichroism and calculated dichroism suggest an orbital-dependent Kondo effect. A scenario in which there is a multiorbital ground state and orbital-dependent Kondo hybridization should be a starting point for a model of pressure-induced criticality in CeRh 6 ⁢Ge 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Time Correlations from Steady-State Expectation Values

Recovering properties of correlation functions is typically challenging. On the one hand, experimentally, it requires measurements with a temporal resolution finer than the system’s dynamics. On the other hand, analytical or numerical analysis requires solving the system evolution. Here, we use recent results of quantum metrology with continuous measurements to derive general lower bounds on the relaxation and second-order correlation times that are both easy to calculate and measure. These bounds are based solely on steady-state expectation values and their derivatives with respect to a system parameter, and can be readily extended to the autocorrelation of arbitrary observables. We validate our method on two examples of critical quantum systems: a critical driven-dissipative resonator, where the bound matches analytical results for the dynamics, and the infinite-range Ising model, where only the steady state is solvable, and thus the bound provides information beyond the reach of existing analytical approaches. Our results can be applied to the experimental characterization of ultrafast systems and to the theoretical analysis of many-body models whose dynamics are hard to compute.

Górecki, Wojciech [INFN, Pavia] (ORCID:00000001991↗
DOE OSTI2024

Relithiation process for direct regeneration of cathode materials from spent lithium-ion batteries

A method for the regeneration of cathode material from spent lithium-ion batteries is provided. The method includes dissolving a lithium precursor in a polyhydric alcohol to form a solution. Degraded cathode material containing lithium metal oxides are dispersed into the solution under mechanical stirring, forming a mixture. The mixture is heat treated within a reactor vessel or microwave oven. During this heat treatment, lithium is intercalated into the degraded cathode material. The relithiated electrode material is collected by filtration, washing with solvents, and drying. The relithiated electrode material is then ground with a lithium precursor and thermally treated at a relatively low temperature for a predetermined time period to obtain regenerated cathode material.

Belharouak, Ilias↗
DOE OSTI2026

Reaction Optimization for Enzymatic Deconstruction of Industrially Relevant Nylon Composites

Plastics such as polyamides (PAs) possess unique physicochemical properties that make them indispensable in modern society. However, their energy‐intensive production and challenging end‐of‐life management highlight the urgent need for efficient recycling or remanufacturing solutions. Enzymatic depolymerization offers a promising route toward circular recycling, yet remains constrained by limited enzyme characterization, lack of validation under industrially relevant conditions and substrates, and overall performance. Here, we optimized the reaction conditions for three recently discovered nylon‐degrading enzymes. One of them, Nyl12, achieved product titers with PA6 and PA66 that exceed previously reported values, without enzyme engineering or substrate pretreatment. We further demonstrated the scalability of the process and its application to complex PA‐based materials used in microelectronic components. Analysis of substrate features, including surface area and particle size, revealed key parameters governing enzymatic activity and provided a framework for future pretreatment and process optimization efforts. In combination, these efforts provide a new benchmark for enzymatic nylon recycling.

nylon↗
DOE OSTI2025

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗
DOE OSTI2026

Ferrimagnetism of ultracold fermions in a multiband Hubbard system

Strongly correlated materials feature multiple electronic orbitals, which are crucial to accurately understanding their many-body properties. In such multiband models, quantum interference can lead to flat energy bands with large degeneracy that gives rise to itinerant magnetic phases. Here, we report on signatures of a ferrimagnetic state realized in a Lieb lattice with ultracold fermions, characterized by antialigned magnetic moments with antiferromagnetic correlations, and concomitant with a finite spin polarization. The signatures remain robust when increasing repulsive interactions from the weakly interacting to the Heisenberg regime and emerge when continuously tuning the lattice unit cell from a square to a Lieb geometry. Our flexible approach paves the way toward exploring exotic phases, such as quantum spin liquids in kagome lattices and heavy fermion behavior in Kondo models.

Lebrat, Martin [Harvard Univ., Cambridge, MA (Unit↗
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

BISON analyses of TRISO fuel performance, its dependence on time-at-temperature, and possible implications for fuel design and qualification

The Advanced Gas Reactor Fuel Development and Qualification (AGR) program has established a substantial technical foundation to support private entry into the U.S. high-temperature gas-cooled reactor market. However, emerging tristructural isotropic (TRISO)-fueled reactor applications include small modular reactors and microreactors with longer fuel residence times, which may expose fuels to higher time-at-temperature (TAT) values than were explored by the AGR program. Increased TAT could affect diffusive and thermomechanical behaviors such as Pd penetration, fission gas release, creep, and fission product transport. In this work, we applied multiscale best-estimate BISON fuel performance modeling to assess these effects within a representative design space based on the AGR-5/6/7 experiment and analyzed trends in predicted particle and compact fuel performance metrics with possible implications for near-term fuel design and qualification. BISON unambiguously predicted that TRISO fuel performance is sensitive to TAT. Increasing TAT was not predicted to increase the magnitude of failure-inducing tangential stresses in particle coating layers. Predictions obtained using a mechanistic model for Pd penetration indicated that penetration depth does not depend strongly on TAT. While these observations suggest that AGR testing provides a conservative upper bound for the steady-state operation of TRISO particles at lower powers and higher residence times, BISON also predicted that the release of poorly retained Ag would increase with TAT. Because these analyses applied models to extrapolate beyond the available experimental data, the authors recommend performing targeted experiments to confirm these predictions. Nevertheless, these predictions may provide reactor developers with enough confidence to make near-term design decisions associated with the potential fuel performance trade-offs of increasing TAT.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗