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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

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 OSTI2024

Direct Visualization of Defect‐Controlled Diffusion in van der Waals Gaps

Abstract Diffusion processes govern fundamental phenomena such as phase transformations, doping, and intercalation in van der Waals (vdW) bonded materials. Here, the diffusion dynamics of W atoms by visualizing the motion of individual atoms at three different vdW interfaces: hexagonal boron nitride (BN)/vacuum, BN/BN, and BN/WSe 2 , by recording scanning transmission electron microscopy movies is quantified. Supported by density functional theory (DFT) calculations, it is inferred that in all cases diffusion is governed by intermittent trapping at electron beam‐generated defect sites. This leads to diffusion properties that depend strongly on the number of defects. These results suggest that diffusion and intercalation processes in vdW materials are highly tunable and sensitive to crystal quality. The demonstration of imaging, with high spatial and temporal resolution, of layers and individual atoms inside vdW heterostructures offers possibilities for direct visualization of diffusion and atomic interactions, as well as for experiments exploring atomic structures, their in situ modification, and electrical property measurements of active devices combined with atomic resolution imaging.

Chemistry↗
DOE OSTI2026

Power performance and loads characterization of laboratory-scale cross-flow rotors fabricated using additive manufacturing

Tidal energy conversion is a relatively new application for additive manufacturing (AM), where the focus has been on fabricating axial-flow turbine blades. AM techniques add material precisely where it is needed, creating more complex shapes with less waste. Cross-flow rotor geometry presents an opportunity for AM to improve rotor performance by fabricating features that cannot be created economically via conventional manufacturing. The challenges associated with using AM in cross-flow design include water resistance and degradation over time while retaining a level of quality equivalent to conventionally machined parts. In this work, AM materials were tested by environmentally conditioning samples in a seawater tank for 5 months, followed by performance and phase-resolved load testing of laboratory-scale rotors in a hydraulic flume. We found that while metals like titanium and Inconel have excellent performance in marine environments, achieving the desired geometry and performance is difficult. Thermoplastics degraded in seawater but were easier to form into desired geometries and could exceed the performance of an aluminum control rotor. Warping and surface finish were significant detractors from AM rotor performance. These results suggest that the primary benefits of using AM for cross-flow rotors is to quickly fabricate and test unconventional rotor geometries.

16 TIDAL AND WAVE POWER↗
DOE OSTI2026

Visualization of the surface distribution of photocatalytic activity at the anatase/rutile TiO2 interface using X-ray photoelectron emission microscopy

We applied X-ray photoelectron emission microscopy (XPEEM) to visualize the surface distribution of photocatalytic activity at the anatase/rutile (A/R) interface of titanium dioxide. Acetic acid was adsorbed on the surface, and its decomposition and desorption reactions under ultraviolet light irradiation were monitored by observing C 1s spectra, enabling direct observation of the spatial distribution of photocatalytic activity. Complementary crystal structure information was obtained using spatially resolved low-energy electron diffraction, low-energy electron microscopy, X-ray absorption spectroscopy, and micro-focused Raman spectroscopy. Comparison with these structural data allowed for the evaluation of the photocatalytic activity as a function of the distance from the A/R interface. The activity is enhanced in the vicinity of the interface and gradually decreases toward both the anatase and rutile regions. These results demonstrate that XPEEM is an effective technique for spatially resolved mapping of photocatalytic activity, which has\\r\\npreviously been inaccessible using conventional characterization techniques.

25 ENERGY STORAGE↗
DOE OSTI2026

Hybrid Power Purchase Agreements for Flexible 24/7 Energy Delivery – A Comprehensive Review of Current Practices and Research Pathways

Power Purchase Agreements (PPAs) are becoming increasingly preferred among large energy consumers, such as data centers, to secure cost-effective energy and meet accelerating demand growth. Traditionally, variable renewable energy (VRE)-based PPAs operate on a pay-as-produced basis, balancing supply and demand for a relatively longer duration (e.g., annually). However, the focus is shifting toward matching supply and demand on an hourly basis to fully meet energy needs. This shift requires the integration of flexible energy resources, such as hydropower, thermal generation, and energy storage, to complement VRE sources like wind and solar, forming the foundation for 24/7 PPA. This work contributes by: (i) reviewing emerging market trends and current practices in PPA procurement, supported by data on PPA prices and technology portfolios; (ii) synthesizing the existing literature on modeling approaches for contract pricing, quantities, hybrid resource procurement, and risk management in 24/7 PPA design, while identifying key research gaps; and (iii) proposing an integrated 24/7 PPA design framework along with two contracting mechanisms from the perspectives of both PPA providers and consumers. The proposed framework highlights critical modeling challenges, risk-allocation issues, and future research opportunities for 24/7 PPA design.

24/7↗
DOE OSTI1994

Nuclear Safety [Vol. 35, No. 1, January-June 1994]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: THE CHERNOBYL ACCIDENT: 1 Chernobyl Accident Management Actions, A. R Sich 25 The IAEA-ASSET Approach to Avoiding Accidents is to Recognize the Precursors to Prevent Incidents, F. Reisch; ACCIDENT ANALYSIS: 36 A Review of the Available Information on the Triggering Stage of a Steam Explosion, D. F. Fletcher; 58 Analysis and Modeling of Flow-Blockage-Induced Steam Explosion Events in the High-Flux Isotope Reactor, R. P. Taleyarkhan, V. Georgevich, C. W. Nestor, U. Gat, B. L. Lepard, D. H. Cook, J. Freels, S. J. Chang, C. Luttrell, R. C. Gwaltney, and J. Kirkpatrick; 74 An Analysis of Disassembling the Radial Reflector of a Thermionic Space Nuclear Reactor Power System, M. S. El-Genk and D. V. Paramonov; CONTROL AND INSTRUMENTATION: 86 Standards for High-Integrity Software, D. R. Wallace, D. R. Kuhn, L M. Ippolito, and L. Beltracchi; DESIGN FEATURES: 98 Adoption of New Design Features for the Next Generation Nuclear Power Reactors, L. S. Tong; 114 Review of Nuclear Piping Seismic Design Requirements, G. C. Slagis and S. E. Moore; ENVIRONMENTAL EFFECTS: 128 PC-Based Probabilistic Safety Assessment Study for a Geological Waste Repository Placed in a Bedded Salt Formation, S. A. Khan; OPERATING EXPERIENCES: 142 Managing Aging in Nuclear Power Plants: Insights from NRC’s Maintenance Team Inspection Reports, A. Fresco and M. Subudhi; 150 Reactor Shutdown Experience, Compiled by J. W. Cletcher; 153 Selected Safety-Related Events, Compiled by G. A. Murphy; RECENT DEVELOPMENTS: 158 Reports, Standards, and Safety Guides, D. S. Queener; 168 Proposed Rule Changes as of Dec. 31, 1993; ANNOUNCEMENTS: 177 Symposium on Radioactive and Mixed Waste—Risk as a Basis for Waste Classification; 177 1995 Incineration Conference 178 Ninth Power Plant Dynamics Control and Testing Symposium; 174 The Authors

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI1994

Nuclear Safety [Vol. 35, No. 1, January-June 1994]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. THE CHERNOBYL ACCIDENT: 1 Chernobyl Accident Management Actions, A. R Sich; GENERAL SAFETY CONSIDERATIONS: 25 The IAEA-ASSET Approach to Avoiding Accidents is to Recognize the Precursors to Prevent Incidents, F. Reisch; ACCIDENT ANALYSIS: 36 A Review of the Available Information on the Triggering Stage of a Steam Explosion, D. F. Fletcher; 58 Analysis and Modeling of Flow-Blockage-Induced Steam Explosion Events in the High-Flux Isotope Reactor, R. P. Taleyarkhan, V. Georgevich, C. W. Nestor, U. Gat, B. L. Lepard, D. H. Cook, J. Freels, S. J. Chang, C. Luttrell, R. C. Gwaltney, and J. Kirkpatrick; 74 An Analysis of Disassembling the Radial Reflector of a Thermionic Space Nuclear Reactor Power System, M. S. El-Genk and D. V. Paramonov; CONTROL AND INSTRUMENTATION: 86 Standards for High-Integrity Software, D. R. Wallace, D. R. Kuhn, L M. Ippolito, and L. Beltracchi; DESIGN FEATURES: 98 Adoption of New Design Features for the Next Generation Nuclear Power Reactors, L. S. Tong; 114 Review of Nuclear Piping Seismic Design Requirements, G. C. Slagis and S. E. Moore; ENVIRONMENTAL EFFECTS: 128 PC-Based Probabilistic Safety Assessment Study for a Geological Waste Repository Placed in a Bedded Salt Formation, S. A. Khan; OPERATING EXPERIENCES: 142 Managing Aging in Nuclear Power Plants: Insights from NRC’s Maintenance Team Inspection Reports, A. Fresco and M. Subudhi; 150 Reactor Shutdown Experience, Compiled by J. W. Cletcher; 153 Selected Safety-Related Events, Compiled by G. A. Murphy; RECENT DEVELOPMENTS: 158 Reports, Standards, and Safety Guides, D. S. Queener; 168 Proposed Rule Changes as of Dec. 31, 1993; ANNOUNCEMENTS: 177 Symposium on Radioactive and Mixed Waste—Risk as a Basis for Waste Classification; 177 1995 Incineration Conference 178 Ninth Power Plant Dynamics Control and Testing Symposium; 174 The Authors

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI1989

Nuclear Safety [Vol. 30, No. 3, July-September 1989]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 325 Safety of Framatome Advanced Nuclear Steam Supply Systems Designs by J. A. Charles and D. Lange, 333 Book Review of Nuclear Accidents: Intervention Levels for the Protection of the Public by H. B. Piper; ACCIDENT ANALYSIS: 335 Living PRA Computer Systems by S. C. Dinsmore and H.-P. Balfanz, 343 Summary of ICAP Assessments of RELAP5/MOD2 by W. E. Driskell and R. G. Hanson; CONTROL AND INSTRUMENTATION: 352 Thermal Performance Monitoring System at Maanshan Nuclear Power Plant by H.-J. Chao, Y.-P. Lin, G.-H. Jou, L.-Y. Liao, and Y.-B. Chen; DESIGN FEATURES: 358 Warning Systems for Nuclear Power Plant Emergencies by J. H. Sorensen and D. S. Mileti; WASTE AND SPENT FUEL MANAGEMENT: 371 Activities Related to Waste Management Compiled by E G. Silver; OPERATING EXPERIENCES: 382 Steam Generator Tube Performance: Experience with Water-Cooled Nuclear Power Reactors During 1985 by O. S. Tatone and R. L. Tapping, 400 Systems Interaction Analyses: Concepts and Techniques (Part II) by M. D. Muhlheim and G. A. Murphy, 413 Reactor Shutdown Experience Compiled by J. W. Cletcher, 416 Operating U.S. Power Reactors Compiled by E G. Silver; RECENT DEVELOPMENTS: 440 General Administrative Activities Compiled by E G. Silver, 460 Reports, Standards, and Safety Guides by D. S. Queener, 466 Status of Power-Reactor Licensing Activities Compiled by E G. Silver, 470 Proposed Rule Changes as of Mar. 31, 1989; ANNOUNCEMENTS: 334 Proceedings Published, 351 CEC Seminar on Methods and Codes for Assessing the Off-Site Consequences of Nuclear Accidents, 357 Short Course on Multiphase Flow and Heat Transfer: Bases and Applications in A: The Nuclear Power Industry B: The Process Industries, 357 International Conference on Probabilistic Safety Assessment and Management, 478 International Topical Meeting on the Safety, Status, and Future of Non-Commercial Reactors and Irradiation Facilities, 475 The Authors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Exciton Transport in Perovskite Materials

Halide perovskites have emerged as promising materials for a wide variety of optoelectronic applications, including solar cells, light‐emitting devices, photodetectors, and quantum information applications. In addition to their desirable optical and electronic properties, halide perovskites provide tremendous synthetic flexibility through variation of not only their chemical composition but also their structure and morphology. At the heart of their use in optoelectronic technologies is the interaction of light with electronic excitations in the form of excitons. This review discusses the properties and behavior of excitons in halide perovskite materials, with a particular emphasis on low‐dimensional perovskites and the effects of nanoscale morphology on excitonic behavior. The basic theory of excitonic energy migration in semiconductor nanomaterials is introduced, and novel observations in halide perovskite nanomaterials that have evolved our current understanding are explored. Lastly, many important questions that remain unanswered are presented and exciting emerging directions in low‐dimensional perovskite exciton physics are discussed.

2D materials↗
DOE OSTI2026

Probabilistic Resource Adequacy Suite (PRAS) v0.8 Model Documentation

The Probabilistic Resource Adequacy Suite, or PRAS, is a software package for studying power system resource adequacy. It allows the user to simulate power system operations under a wide range of operating conditions, in order to study the system's risk of failing to meet demand due to a resource shortfall, and identify the time periods and regions in which that risk occurs. This reports documents version 0.8 of the tool.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2026

Effect of Thermodynamic and Environmental Factors on Crystallization of DNA‐Origami Superlattices

The directed self‐assembly of nanoscale materials into ordered superlattices presents a powerful strategy for creating next‐generation materials with programmable mechanical, optical, and photonic properties. Deoxyribonucleic acid (DNA) origami has emerged as a versatile scaffold for encoding nanoscale geometry and guiding the crystallization of complex 3D architectures. However, a systematic understanding of the parameters that govern the efficiency and quality of superlattice formation remains limited. In this study, we utilize octahedral DNA nanoscale frames as a model system to investigate the relative influence of key factors, including buffer composition, ionic strength, frame concentration, and thermal annealing protocols, on the size, order, and reproducibility of the resulting superlattices. Our findings provide a quantitative framework to rationally optimize DNA‐based assembly pathways. Structural characterization via small‐angle x‐ray scattering (SAXS), scanning electron microscopy (SEM), and optical microscopy validates the quality and fidelity of the assembled lattices. Moreover, by templating these DNA frameworks into inorganic replicas, we establish general design principles that extend beyond biomolecular systems, providing a foundation for the synthesis of programmable materials in broader nanofabrication contexts.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Maintenance strategy, structural design, and site layout of the ST-E1 fusion power plant

An effective fusion reactor maintenance scheme enables safe operations and short downtimes. This in turn leads to high availability, which is critical to the commercial viability of a power-producing plant. In tokamak-based fusion power plants, the chosen maintenance approach has a significant impact on the spatial design of the tokamak, as well as the surrounding infrastructure, and therefore needs to be considered from the outset. Tokamak Energy has developed a pre-concept design of a fusion power plant, ST-E1. This work describes the major drivers and constraints that have been considered, presents the tokamak architecture and chosen maintenance regime, and discusses how this enables the plant’s two-phased approach to demonstrating commercial operations. It also shows the implications for the design of other systems areas, in particular the machine structural arrangement and bioshield and hot cell layout. The reactor core segmentation and removal scheme replaces entire toroidal segments radially through a large vacuum port, along a single axis only. The result is a change-tolerant machine and plant layout that can accommodate the evolving designs of the tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

How Distributed Energy Resources Can Support Resilience in Utility Distribution Networks

The goal of this webinar is to engage with electric utilities in the Midwest, particularly small public utilities, to understand the industry's needs for science tools to plan for winter resilience in the future, designing tools that will benefit electric power resilience in all communities. Michigan Tech leads this project with partners from multiple academic, government, and industry groups and asked NLR to present on DERs and laboratory tools and resources.

24 POWER TRANSMISSION AND DISTRIBUTION↗
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 OSTI2024

Chiral kinematic theory and converse vortical effects

Response theories in condensed matter typically describe the response of an electron fluid to external electromagnetic fields, while perturbations on neutral particles are often designed to mimic such fields. Here, we study the response of fermions to a space-time-dependent velocity field, thereby sidestepping the issue of gauge charge. First, we use a semiclassical chiral kinematic theory to obtain the local density of current and extract the orbital magnetization. The theory immediately predicts a "converse vortical effect," defined as an orbital magnetization driven by linear velocity. It receives contributions from magnetic moments on the Fermi surface and the Berry curvature of the occupied bands. Then, transcending semiclassics via a complementary Kubo formalism reveals that the uniform limit of a clean system receives only the Berry curvature contribution while other limits sense the Fermi surface magnetic moments too. We propose CoSi as a candidate material and suggest magnetometry of a sample under a thermal gradient to detect the effect. Overall, our study sheds light on the effects of a space-time-dependent velocity field on electron fluids and paves the way for exploring quantum materials using new probes and perturbations.

Chen, Kai [University of Houston]↗
DOE OSTI2026

Discovery of magnetic-field-tunable density modulations and spin tilting in a layered altermagnet

Altermagnets recently emerged as a new class of magnetic materials, arising from specific spin crystal symmetries. They exhibit a spin-polarized electronic band structure similar to ferromagnets, yet possess zero net magnetization, promising exotic properties. Here we study a layered triangular lattice altermagnet, cobalt-intercalated NbSe 2 using scanning tunneling microscopy and spectroscopy (STM/S). Spectroscopic-imaging STM and spin-polarized STM reveals emergent 2 a 0 tri-directional charge and spin density modulations on the selenium surface. Density functional theory simulations suggest these modulations reflect the underlying cobalt superstructure. We discover that an out-of-plane magnetic field tunes the modulation amplitudes and the electronic density-of-states in a manner dependent on the field direction and strength. This behavior is attributed to the field-induced tilting of cobalt spins, which can have profound implications on the electronic properties of the altermagnet. Our results provide atomic-scale insights to uncover a magnetic-field tunable altermagnetic band structure, highlight the importance of understanding spin canting in altermagnets.

condensed-matter physics↗