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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

An attention-based neural ordinary differential equation framework for modeling inelastic processes

To preserve strictly conservative behavior as well as model the variety of dissipative behavior displayed by solid materials, we propose a significant enhancement to the internal state variable-neural ordinary differential equation (ISV-NODE) framework. In this data-driven, physics-constrained modeling framework internal states are inferred rather than prescribed. The ISV-NODE consists of: (a) a stress model dependent on observable deformation and inferred internal state, and (b) a model of the evolution of the internal states. The enhancements to ISV-NODE proposed in this work are multifold: (a) a partially input convex neural network stress potential provides polyconvexity in terms of observed strain while leaving the inferred state unconstrained, and (b) an internal state flow model uses common latent features to inform novel attention-based gating and drives the flow of internal state only in dissipative regimes. We demonstrated that this architecture can accurately model dissipative and conservative behavior across an isotropic, isothermal elastic-viscoelastic-elastoplastic spectrum with three exemplars, while maintaining fundamental principles by design.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Iron surface corrosion in supercritical CO2 at atomic scale investigated by molecular dynamics simulations

Understanding the corrosion behavior of steels in supercritical carbon dioxide (S-CO2) is essential for ensuring the safe application of S-CO2 as a heat-transfer fluid in high-temperature energy systems, including advanced nuclear reactors. In this work, molecular dynamics (MD) simulations using ReaxFF potential are performed to explore the atomic-scale corrosion mechanisms of body-centered cubic iron (BCC-Fe) in S-CO2. The results show that CO2 molecules in S-CO2 decompose at the Fe surface, generating free C and O atoms that form Fe-C and Fe-O bonds and subsequently produce oxides and carbides. Concurrently, Fe atoms dissolve from the surface and diffuse into the S-CO2 region, resulting in interdiffusion of Fe, C and O atoms at the interface. The corrosion-layer thickness calculations show that high pressure and temperature induced by S-CO2 have stronger effects than surface orientation on the corrosion process. In addition, surface Fe atoms undergo substantial displacement under S-CO2 exposure, further accelerating corrosion. When a radiation-induced void is introduced near the Fe surface, the corrosion is enhanced. The void-matrix interface expands the reaction surface area and simultaneously induces corrosion reactions inside the bulk, resulting in a deeper penetration of C and O and thicker corrosion layers. All these results indicate that high-temperature, high-pressure and radiation-induced voids can seriously affect the corrosion of Fe in S-CO2, and must be considered to better use S-CO2 in nuclear facilities.

Li, Wenhua↗
NASA NTRS1998

Raman and Infrared Spectroscopy of Yttrium Aluminum Borate Glasses and Glass-ceramics

Raman spectra of glasses and glass-ceramics in the Y2O3-Al2O3-B2O3 system are reported. Glasses with B2O3 contents ranging from 40 to 60 mole percent were prepared by melting 20 g of the appropriate oxide or carbonate powders in alumina crucibles at 1400 C for 45 minutes. Subsequent heat treatments of the glasses at temperatures ranging from 600 to 800 C were performed in order to induce nucleation and crystallization. It was found that Na2CO3 added to the melt served as a nucleating agent and resulted in uniform bulk crystallization. The Raman spectra of the glasses are interpreted primarily in terms of vibrations of boron - oxygen structural groups. Comparison of the Raman spectra of the glass-ceramic samples with spectra of aluminate and borate crystalline materials reveal that these glasses crystallize primarily as yttrium aluminum borate, YAl3(BO3)4.

J Bradley↗
DOE OSTI2026

Coupled Chemical and Mechanical Control of Phase Stability in Lanthanide-Substituted BiVO 4

Doping is widely used to enhance the photoelectrochemical performance of BiVO 4 , yet solubility limits and polymorphic stability constrain compositional tuning. Here, in this study, the role of trivalent cation substitution (Ln = La, Nd, Dy, Ho, Y) on pressure-induced phase transformations in Bi 1–x Ln x VO 4 (x ≤ 0.5) is described. Powder X-ray and neutron diffraction reveal that increasing Ln content stabilizes the tetragonal zircon-type polymorph under ambient conditions, while applied pressures of up to ∼5 GPa promote conversion to the monoclinic fergusonite-type polymorph. In-situ neutron diffraction on Bi 0.8 La 0.2 VO 4 shows a reversible monoclinic to tetragonal transition near 2–3 GPa with a bulk modulus of 147 GPa. The extent of conversion depends strongly on dopant identity, concentration, and synthetic route, with mixed-phase solid-state samples converting more efficiently than phase-pure coprecipitated materials. These results demonstrate pressure as a viable pathway to access metastable, doped BiVO 4 compositions beyond conventional solubility limits.

Sypkes, Kathryn I. [University of Sydney, NSW (Aus↗
NASA NTRS2018

Simplified Aid for Extra-Vehicular Activity Rescue (SAFER) Battery Assessment

In 2013, the Boeing Company model 787-8 Dreamliner commercial aircraft experienced three catastrophic lithium (Li) battery failures. The cause of each failure resulted in a single-cell thermal runaway (TR) condition, which propagated to adjacent battery cells. Two of the failures involved rechargeable lithium-ion (Li-Ion) batteries, and the third event involved a nonrechargeable lithium-manganese dioxide (Li-MnO2) battery. In response to these Li battery failures, the NASA Engineering and Safety Center (NESC) approved a technical assessment of the International Space Station Simplified Aid for Extra-Vehicular Activity Rescue (SAFER) Li non-rechargeable battery. This assessment was conducted to evaluate the SAFER Li nonrechargeable battery safety design features against Boeing 787 Dreamliner Li battery failure lessons learned. Specifically, this investigation focused on assessing the severity of a SAFER battery TR hazard conditions.

Iannello, Christopher J.↗
DOE OSTI1996

Nuclear Safety [Vol. 37, No. 3, July-September 1996]

Nuclear Safety is a journal that covers significant issues in the field of nuclear safety. Its primary scope is safety in the design, construction, operation, and decommissioning of nuclear power reactors worldwide and the research and analysis activities that promote this goal, but it also encompasses the safety aspects of the entire nuclear fuel cycle, including fuel fabrication, spent-fuel processing and handling, and nuclear waste disposal, the handling of fissionable materials and radioisotopes, and the environmental effects of all these activities. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS 181 Attitudes and Practices Regarding Disposal of Liquid Nuclear Waste at Clinton Laboratories in the Very Early Years: A Historical Analysis, S. H. Stow; 202 Off-Site Nuclear Emergency Management in Germany Under the Auspices of the Federal Structure, A. Bayer, S. Bittner, and H. Korn; DESIGN FEATURES: 211 Twenty-Fourth DOE/NRC Nuclear Air-Cleaning and Treatment Conference, R. R. Bellamy, J. J. Hayes, R. D. Porco, and M. W. First; OPERATING EXPERIENCES: 222 Explosion in the Tomsk-7 Reprocessing Plant on April 6, 1993, M. L. Hyder, W. G. Lussie, and F. E. Witmer; 234 Reactor Shutdown Experience, Compiled by J. W. Cletcher; U.S. NUCLEAR REGULATORY COMMISSION INFORMATION AND ANALYSES: 237 Assessment of Spent Fuel Cooling, J. G. Ibarra, W. R. Jones, G. F. Lanik, H. L. Ornstein, and S. V. Pullani; RECENT DEVELOPMENTS: 256 Reports, Standards, and Safety Guides, D. S. Queener; 260 Proposed Rule Changes as of June 30, 1996; ANNOUNCEMENTS: 210 Tennessee Industries Week; 221 21st International Symposium on The Scientific Basis for Nuclear Waste Management; 259 IAEA Programme of Scientific Meetings for 1997; 270 PSAM 4 (International Conference on Probabilistic Safety Assessment and Management); 265 The Authors; 268 Errata.

05 NUCLEAR FUELS↗
NASA NTRS1962

ELECTRIC PROPULSION- A NEW TECHNOLOGY

Within the past 3 years, electric thrust devices have passed from the first exploratory feasibility experiments to the flight-engineered hardware phase. This rapid surge of development has been punctuated by equally rapid improvements in the performance figures of electrical thrust devices. The most spectacular advances were made in ion engine technology. Total energy expenditure per ion pair has gone from 35,000 ev in 1958 to about 600 ev at the present time leading to power utilization efficiencies of up to 80 per cent, depending upon the specific impulse. The percentage of the particles intercepting the accelerating and focusing electrodes has been reduced from more than 50 per cent in 1958 to less than 0.01 per cent at the present time. Great improvements in ion current per unit area have also been realized, leading to greater thrust "pressures."

ELECTRIC PROPULSION↗
DOE OSTI2026

Molecular dynamics based study on the effects of cation size on the local structure and diffusion in polymerized ionic liquids

We have used coarse-grained molecular dynamics simulations to understand the effect of cation size on ion diffusion in polymerized ionic liquids at temperatures well above the glass transition temperature of the polymers. We investigated dependencies of the diffusion constant on the cation radius and static dielectric constant and interpreted these results in terms of underlying structural changes, and decoupling phenomenon. We have found non-monotonic effects of the cation radius on the diffusion constant, with a maximum at an intermediate radius resulting from two different size dependent effects. Changes in the radial distribution functions characterizing spatial distribution of cations with respect to anions result in a monotonic increase in the coordination number. This yields an increase in the effective interaction energy as a function of cation radius, which can explain the decrease in the diffusion constant. This increase is counteracted at small cation radii by a corresponding increase in decoupling of cation and anion dynamics. In addition, the diffusion constant is found to increase on increasing the static dielectric constant for all radii of the cations. These results highlight the significant role of decoupling in designing polymerized ionic liquids with an enhanced diffusion constant of cations.

Gillespie, Colin [ORNL] (ORCID:0000000320287080)↗
NASA NTRSDate not supplied

Development of a Thermal Radiator Optimization Tool with Alternate Coolants

The development of a modeling tool to optimize the design of a thermal radiator based on capacity, rejection temperature, geometry, type and coolant is presented. The radiator size is determined from the desired capacity, environmental conditions and rejection temperature. Flow through the radiator is derived from the overall heat load and prescribed inlet to outlet delta temperature for a given coolant. The tool considers radiator geometry (i.e., tube spacing and diameter, face-sheet thickness, overall size, etc.) and general type (i.e., parallel/manifold versus serpentine) in the optimization. Selection from a handful of potential coolants is also available in the tool which primarily affects necessary tube diameter to maintain turbulent flow and minimize pressure drop. An Equivalent System Mass (ESM) approach is utilized to include pump power in the optimization. Results from the tool and potential future enhancements are also discussed.

Coolant↗
NASA NTRSDate not supplied

First-Principles Investigation of Phase Transitions in RuNb, RuTa, and Ru-Nb-Ta Ultrahigh Temperature Shape Memory Alloys

Ultrahigh temperature shape memory alloys (UHT-SMAs) have transition temperatures above 600 C, and they have found applications for sensing and actuating devices in aerospace industry. Among very few such UHT-SMAs currently known are Ru-based alloys such as RuNb and RuTa, whose martensite structures and phase transitions are totally different from those of NiTi-based SMAs and were poorly understood. In this work, we carried out a systematical study of RuNb using first-principles total energy calculations and molecular dynamics (MD) simulations. The transition paths and mechanisms in cubic → tetragonal →monoclinic transitions are revealed. and the transition sequence and martensitic transition temperatures are determined (MTTs) by evaluating the Gibbs free energies using thermodynamic integration. The calculated MTTs are in very good agreement with the experimental data. We found that the monoclinic phase at the second transition has the 𝑃21/m symmetry instead of experimentally identified 𝑃2/m. Our calculations demonstrate that RuTa has very similar phase transitions to those of RuTa. Furthermore, we studied the Ru0.5Nb0.25Ta0.25 ternary. Our results can explain the measured significant drop of MTT (~ 200 C) in the second transition for Ru0.5Nb0.25Ta0.25 compared with those of RuNb and RuTa, while in the first transition its MTT is between MTTs of RuNb and RuTa. The insights gained by this study and the verified ab initio methods for accurate MTT calculations can be applied to fast screen and quantitatively design novel UHT-SMAs having similar properties with desirable MTTs and much reduced cost.

Zhigang Wu↗
DOE OSTI2025

Bi‐Continuous W‐Rich Refractory High Entropy Alloy‐Cu Composite: Toward Material Innovation of Nuclear Reactor Coolant System

Abstract Refractory high‐entropy alloys (RHEAs) are considered promising candidate materials for next‐generation nuclear reactors due to their superior mechanical strength, irradiation resistance, and thermal stability at high temperatures. However, the significant positive heat of mixing between refractory alloying elements and Cu, commonly used in cooling systems, poses challenges in forming composite structures. This study addresses the issue using a liquid metal dealloying (LMD) process. A precursor alloy (WTaVTi) with a directional dendrite‐interdendrite structure is fabricated and reacted with molten Cu at 1200 °C for 96 h. This approach produced a RHEA‐Cu composite with a stable interface between RHEA (W 31.5 Ta 30.9 V 21.4 Ti 14.3 ) and Cu, featuring a spontaneously formed W‐rich interlayer that enhances interfacial bonding. The composite showed excellent irradiation resistance, with 30% less swelling under α‐ion irradiation than pure W. It also exhibited low thermal conductivity at room temperature, but reached ≈120 W m −1 ·K −1 at ≈650 °C, surpassing pure W. This temperature‐dependent rise in κ, with a positive gradient of +0.075 W m −1 ·K − 2 , is attributed to decreasing diffuse mismatch at elevated temperatures. The large‐scale reaction and stable microstructure achieved through LMD process highlight its industrial potential. This work offers a strategy for developing high‐performance materials by combining RHEA's radiation resistance with Cu's thermal conductivity for extreme environments.

Chemistry↗
DOE OSTI2026

Surrogate modeling of Monte Carlo radiation transport with convolutional neural networks for shielding optimization

Here, we present a machine learning (ML)-based surrogate model using convolutional neural networks (CNN) designed to emulate the attenuation of neutron fields as they pass through various shielding materials. This model can compute the outgoing neutron flux almost instantaneously and achieves reasonable accuracy compared to traditional Monte Carlo (MC)-based codes, which are computationally intensive. This emulator alleviates the complexity of neutron radiation transport through shielding materials by reducing the dimensionality and enables shielding optimization for a known radiation environment. This optimization process, which would have taken an unrealistic timeline due to several complex radiation transport simulations, can now be achieved in minutes, thus increasing computational capabilities in radiation shielding assessment. We demonstrate the applications of this emulator in computing effective dose rates and optimizing shielding solutions for a heavy-ion accelerator facility, such as the Facility for Rare Isotope Beams, where secondary neutrons produced via beam interactions dominate the radiation environment.

accelerator shielding↗
DOE OSTI2026

Scaling Demand Flexibility: Building on 30 Years of Energy Efficiency Success

With electricity consumption across the United States (US) and Canada anticipated to grow, energy efficiency program administrators have a key role to play in helping to ensure energy affordability and reliability in support of the broader economic systems utilities and grid support. Connected, demand side load balancing solutions, such as load shifting heating, ventilation and air conditioning (HVAC) systems and managed charging for electric vehicles (EVs), can dynamically manage energy, allowing for more volumetric electricity consumption without incurring the expense of upgraded transmission and distribution capabilities. When combined, or aggregated, many small loads can be managed to have meaningful impact on energy demand on the grid. Utilities and their partners have an opportunity to leverage decades of experience and the infrastructure needed to assess, design, implement, and measure programs to scale up the adoption of equipment with built-in load flexibility capabilities. Current efforts among a wide variety of electricity system service providers, utilities, standards agencies, regulators, national labs and private industry stakeholders aim to identify common standards, metrics, and methodologies for valuing grid services offered by demand side equipment. By combining those efforts with decades of proven energy efficiency resources, utilities are poised to effectuate a scaling up of equipment with energy management capabilities installed in homes and businesses across the US and Canada. This paper will provide an overview of how utilities are approaching this era of load growth and new peak demands across the United States and Canada. It will highlight the specific strategies that program administrators are employing to advance market transformation for grid-enabled products and devices that have the greatest potential to reduce energy use and increase load flexibility.

Grant, Peter↗
NASA NTRSDate not supplied

Thermostructural Testing of PICA-D for NASA Planetary Science Missions

Phenolic Impregnated Carbon Ablator–Domestic (PICA‑D) has been selected as the heatshield thermal protection system (TPS) material for two upcoming NASA planetary science missions: the Dragonfly mission to Titan and the Mars Sample Retrieval Lander (SRL). Early testing revealed differences between PICA‑D and heritage PICA, particularly in in‑plane (IP) tensile stiffness and thermal expansion. Thermostructural analyses using Finite Element Method (FEM) tools subsequently predicted the potential for IP compressive failure in the near‑surface layers of PICA‑D under both Dragonfly and SRL flight environments. Over the past three years, the Dragonfly and SRL teams have carried out an extensive thermostructural qualification campaign to address these concerns and validate PICA‑D for flight. This effort began with a comprehensive mechanical property characterization program at Kratos test laboratories, which significantly improved understanding of PICA‑D mechanical behavior and increased the fidelity of FEM predictions. The teams also conducted six large‑scale test entries at the National Solar Thermal Test Facility (NSTTF) solar tower, exposing PICA‑D articles—including gap fillers and representative design features or flaws—to combined thermal and mechanical loads. The talk will summarize key findings from these mechanical and thermostructural test campaigns and present the current status of PICA‑D qualification for NASA’s planetary science missions.

TPS↗
DOE OSTI2026

Mode Multiplexing for Scalable Cavity-Enhanced Operations in Neutral-Atom Arrays

Neutral-atom arrays provide a versatile platform for quantum information processing. However, in large-scale arrays, efficient photon collection remains a bottleneck for key tasks such as fast, nondestructive qubit readout and remote entanglement distribution. We propose a cavity-based approach that enables fast, parallel operations over many atoms using multiple modes of a single optical cavity. By selectively shifting the relevant atomic transitions, each atom can be coupled to a distinct cavity mode, allowing independent simultaneous processing. We present practical system designs that support cavity-mode multiplexing with up to 50 modes, enabling rapid mid-circuit syndrome extraction and significantly enhancing entanglement distribution rates between remote atom arrays. This approach offers a scalable solution to core challenges in neutral-atom arrays, advancing the development of practical quantum technologies.

Aqua, Ziv [Massachusetts Institute of Technology (↗
DOE OSTI2026

Commercial and Industrial Energy Procurement in Nigeria: A Consumer's Guidebook

Across Africa, countries have incorporated a variety of new energy sources into their energy mix to account for increasing demand. In Nigeria, electricity consumption per capita has grown nearly 50% in the past 20 years. To address rising demand for energy in Nigeria, the country has passed several recent policies and regulations aimed at increasing energy generation across the country, improving the country's transmission infrastructure, and ensuring that electricity reliably reaches end users, including commercial and industrial (C&I) customers. This guidebook is designed for C&I customers in Nigeria to use in the consideration of procuring such onsite, captive energy systems to supplement their energy needs. Each section of this guidebook touches on a step of the procurement process and details the relevant stakeholders, processes, and data needed to make decisions during that step.

14 SOLAR ENERGY↗
NASA NTRS1977

Reanalysis of the Apollo Cosmic Gamma-Ray Spectrum in the 0.3 to 10 MeV Energy Region

Additional data obtained from the Apollo 16 and Apollo 17 missions, together with collateral calculations on background radiation effects, have made an improved subtraction of unwanted backgrounds from the diffuse cosmic y-ray data previously reported from Apollo 15 possible. As a result, the 1 to 10 MeV spectrum is lowered significantly and connects smoothly with recent data at other energies. The inflection reported previously is much less pronounced and has no more than a 1.5 σ significance. Sky occultation by the Apollo 16 spacecraft shows the bulk of the 0.3 to 1 MeV radiation to be diffuse. The analysis of spurious backgrounds points to important improvements for future experiments designed for this spectral region.

Gamma Rays↗
NASA NTRS1995

Bend Properties of Sapphire Fibers at Elevated Temperatures: Bend Survivability - 1

The effect of temperature on the bend radius that a c-axis-oriented sapphire fiber can withstand was determined for fibers of various diameter. Bend stress rupture tests were performed for times of 1-100 h and temperatures of 300-1700 C. Fibers would survive the bend test undeformed, would fracture or would deform. The bend survival radius was determined to be the radius above which no fibers fractured or deformed for a given time-temperature treatment. It was found that the ability of fibers to withstand curvature decreases substantially with time and increasing temperature and that fibers of smaller diameter (46-83 micron) withstood smaller bend radii than would be expected from just a difference in fiber diameter when compared with the bend results of the fibers of large diameter (144 micron). This was probably due to different flaw populations, causing high temperature bend failure for the tested sapphire fibers of different diameters.

Sapphire↗