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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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1,747 records · Page 52

Reversible control over the distribution of chemical inhomogeneities in multiferroic BiFeO3

Abstract Despite the appeal of flawless order, semiconductor technology has demonstrated that implanting inhomogeneities into single-crystalline materials is pivotal for modern electronics. However, the influence of the local arrangement of chemical inhomogeneities on the material’s functionalities is underexplored. In this work, we control the distribution of chemical inhomogeneities in La 3+ -substituted ferroelectric BiFeO 3 thin films. By means of a stress- and composition-driven phase transition, we trigger the formation of a lattice of La 3+ -rich and La 3+ -poor layers. This ordering correlates with the emergence of an antipolar phase. An electric field restores the original ferroelectric phase and re-randomizes the distribution of the La 3+ inhomogeneities. Leveraging these insights, we tune the polar/antipolar phase coexistence to set the net polarization of La 0.15 Bi 0.85 FeO 3 to any desired value between its saturation limits. Finally, we control the net polarization response in device-compliant capacitor heterostructures to show that inhomogeneity-distribution control is a valuable tool in the design of functional oxide electronics.

Science & Technology - Other Topics

Geospatial modeling of near subsurface temperatures of the contiguous United States for assessment of materials degradation

Abstract Understanding subsurface temperature variations is crucial for assessing material degradation in underground structures. This study maps subsurface temperatures across the contiguous United States for depths from 50 to 3500 m, comparing linear interpolation, gradient boosting (LightGBM), neural networks, and a novel hybrid approach combining linear interpolation with LightGBM. Results reveal heterogeneous temperature patterns both horizontally and vertically. The hybrid model performed best achieving a root mean square error of 2.61 °C at shallow depths (50–350 m). Model performance generally decreased with depth, highlighting challenges in deep temperature prediction. State-level analyses emphasized the importance of considering local geological factors. This study provides valuable insights for designing efficient underground facilities and infrastructure, underscoring the need for depth-specific and region-specific modeling approaches in subsurface temperature assessment.

Science & Technology - Other Topics

Mechanism of H 2 plasma-enabled reduction of hematite thin films

Hydrogen plasma is gaining significant interest as a promising pathway for direct iron ore reduction and for lowering process temperatures but the reduction mechanism remains poorly understood. In this work we analyzed the plasma and thermal reduction of thin-film hematite (Fe 2 O 3 ) at temperatures below 340 °C using X-ray diffraction and scanning electron microscopy with energy-dispersive X-ray spectroscopy. Plasma reduced the incubation period by an order of magnitude and increased the reduction rate by a factor of 2.6 compared to thermal reduction. Plasma-produced H-atoms facilitate the formation of numerous iron nucleation sites, bypassing the energetically unfavorable dissociative adsorption of H 2 on iron oxide. These iron nuclei can autocatalyze the reduction of the surrounding hematite via a hydrogen spillover mechanism. Our results demonstrate that plasma-derived H-atoms primarily impact the initial nucleation-limited stage. These new insights provide a mechanistic framework that can aid the implementation and optimization of hydrogen plasma-assisted iron oxide reduction at reduced temperatures.

08 HYDROGEN

Challenge of Fielding Experiments at the Annular Core Research Reactor

Conference is the annual Test, Research &Training Reactors (TRTR) meeting. Typically attended by dozens of research reactor operators, educators, trainers, maintenance & service contractors Also, members of the Nuclear Regulatory Commission (NRC) attend. Presentation highlights ACRRs capability and the process used to submit and approve experimental activities. This presentation is adapted from my previous presentation to the Material Test and Research conference, SAND2025-1775526.

Martin, Lonnie E. [Sandia National Laboratories (S

A rigorous framework for an improved Messinger/Myers model of ice accretion under conditions of variable property and unsteady aircraft icing

We analyse the Messinger/Myers model by critically evaluating simplifying assumptions through a rigorous formulation of the rime ice accretion process. We explore the effects of both constant and variable ice density and thermal conductivity, along with the effects of sublimation from the ice surface. The effects of key factors such as droplet impact rate, ambient temperature relative to the freezing temperature and the temperature difference between the ambient air and the airfoil surface are examined. Under these varying conditions, the present rigorous formulation is used to assess the significance of unsteady effects, variable ice properties and sublimation. We observe that the Myers model performs remarkably well in certain icing situations and analyse the reasons for this strong performance. We also show that partially relaxing the model’s assumptions can lead to poorer performance. The Myers model can lead to overprediction of ice surface temperature and correspondingly underprediction of transition time under conditions of relatively weak sublimation and surface cooling. A modified Myers model is presented, which can be used to recover near-perfect results under widely varying icing conditions of relevance. This article is part of the theme issue ‘Heat and mass transfer in frost and ice’.

Science & Technology - Other Topics

Quantum Circuits for the Preparation of Spin Eigenfunctions on Quantum Computers

The application of quantum algorithms to the study of many-particle quantum systems requires the ability to prepare wave functions that are relevant in the behavior of the system under study. Hamiltonian symmetries are important instruments used to classify relevant many-particle wave functions and to improve the efficiency of numerical simulations. In this work, quantum circuits for the exact and approximate preparation of total spin eigenfunctions on quantum computers are presented. Two different strategies are discussed and compared: exact recursive construction of total spin eigenfunctions based on the addition theorem of angular momentum, and heuristic approximation of total spin eigenfunctions based on the variational optimization of a suitable cost function. The construction of these quantum circuits is illustrated in detail, and the preparation of total spin eigenfunctions is demonstrated on IBM quantum devices, focusing on three- and five-spin systems on graphs with triangle connectivity.

97 MATHEMATICS AND COMPUTING

Pre- and post-processing of cluster galaxies out to 5 × R 200: the extreme case of A2670

ABSTRACT We study galaxy interactions in the large-scale environment around A2670, a massive (M200 = $8.5 \pm 1.2~\times 10^{14} \, \mathrm{{M}_{\odot }}$) and interacting galaxy cluster at z = 0.0763. We first characterize the environment of the cluster out to 5× R200 and find a wealth of substructures, including the main cluster core, a large infalling group, and several other substructures. To study the impact of these substructures (pre-processing) and their accretion into the main cluster (post-processing) on the member galaxies, we visually examined optical images to look for signatures indicative of gravitational or hydrodynamical interactions. We find that ∼21 per cent of the cluster galaxies have clear signs of disturbances, with most of those (∼60 per cent) likely being disturbed by ram pressure. The number of ram-pressure stripping candidates found (101) in A2670 is the largest to date for a single system, and while they are more common in the cluster core, they can be found even at >4 × R200, confirming cluster influence out to large radii. In support of a pre-processing scenario, most of the disturbed galaxies follow the substructures found, with the richest structures having more disturbed galaxies. Post-processing also seems plausible, as many galaxy–galaxy mergers are seen near the cluster core, which is not expected in relaxed clusters. In addition, there is a comparable fraction of disturbed galaxies in and outside substructures. Overall, our results highlight the complex interplay of gas stripping and gravitational interactions in actively assembling clusters up to 5 × R200, motivating wide-area studies in larger cluster samples.

Astronomy & Astrophysics

Taking three-dimensional x-ray diffraction (3DXRD) from the synchrotron to the laboratory scale

Three-dimensional x-ray diffraction (3DXRD), a rotating x-ray diffraction technique, is a powerful tool for studying the micromechanical behavior of polycrystalline materials, capable of measuring the volume, position, orientation, and strain of thousands of grains simultaneously. However, its application has been historically limited to synchrotron facilities. Here, we present the first demonstration of laboratory-scale 3DXRD (Lab-3DXRD) using a liquid-metal-jet source. Lab-3DXRD achieves accuracy comparable to synchrotron-based 3DXRD, as validated against laboratory diffraction contrast tomography (LabDCT) and synchrotron-3DXRD. Over 96% of the grains detected with Lab-3DXRD are cross-validated, particularly for coarse grains (> ~60 μm), while the results suggest that finer grains should be accessible by taking advantage of high-efficiency detectors. We further demonstrate that its sensitivity to finer grains is enhanced by incorporating pre-characterization into the analysis. This study establishes Lab-3DXRD as a practical alternative to synchrotron techniques, making 3DXRD accessible to a wider range of academic and industrial researchers.

characterization and analytical techniques

Commercialization of the NLR Hydrogen Wide Area Monitor (HyWAM): Cooperative Research and Development (Final Report)

Hydrogen wide area monitoring refers to the temporal and quantitative 3-dimenasional spatial profiling of hydrogen plumes following either intentional or unintentional hydrogen releases. A hydrogen wide area monitor (HyWAM) would have applications as a research tool, for example to provide empirical data on the behavior of hydrogen dispersions following a release, which in turn can be used to validate modelling studies. Support of modeling studies and commercial applications are interrelated, since modeling can serve to guide HyWAM deployment for enhanced safety within medium to large scale hydrogen operations, such as those envisioned by H2@Scale.

08 HYDROGEN

Humins-Derived Hard Carbon as a Low-Cost Material for Sodium-Ion Battery Anodes

The growing demand for sodium-ion batteries (SIBs) in grid storage underscores the need for electrode materials that balance performance and cost, including sustainable and robust carbon sources. The equitable and abundant distribution of materials for SIBs, along with their superior low-temperature performance, safety, and fast-charging capability, further distinguishes them from lithium-ion batteries (LIBs). Hard carbon (HC) is the state-of-the-art anode for SIBs, but current commercial HC production is localized mostly to one region of the world, raising concerns about supply chain vulnerability, critical material dependency, and environmental aspects. Here, the first demonstration of humins, an abundant biorefinery byproduct, as a precursor for HC anodes for sodium-ion storage is reported. Humins were carbonized at 1100 degrees C-1300 degrees C, and the resulting materials were subjected to comprehensive materials and electrochemical characterization. Among the temperatures studied, humins-derived hard carbon synthesized at 1200 degrees C delivers an initial reversible capacity 270mA h g-1 , with stable cycling performance up to 500 cycles and excellent rate capability, representing the optimal performance. This study establishes humins as a promising and low-cost carbon source that provides a route to mitigate supply chain risks and valorizes an underutilized biorefinery waste stream for high-performance SIB anodes.

25 ENERGY STORAGE

Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials

Using knowledge from statistical thermodynamics and crystallography, we develop an image–image translation model, called SorbIIT, that uses three-dimensional grids of adsorbate–adsorbent interaction energies as input to predict the spatially resolved loading surface of nanoporous materials over a broad range of temperatures and pressures. SorbIIT consists of a closed-form differential model for loading-surface prediction and a U-Net to generate spatial differential distributions from the energy grids. SorbIIT is trained using the energy grids and adsorbate distributions (obtained from high-throughput simulations) of 50 synthesized and 70 hypothetical zeolites and applied for predicting the adsorption of carbon dioxide, hydrogen sulfide, n-butane, 2-methylpropane, krypton, and xenon in other zeolites from 256 to 400 K. In conclusion, employing a quadratic isotherm model for the local differentiation, SorbIIT yields mean R 2 values of 0.998 for total adsorption and 0.6904 for local adsorption with a resolution of 0.2 Å, and a value of 0.721 for the structural similarity of the local loading distribution.

Sun, Yangzesheng [Univ. of Minnesota, Minneapolis,

Revealing the Roles of CuF 2 /NiF 2 Incorporation in the Electrochemical Performance of FeF 3 Cathodes in Solid‐State Batteries

Mixed metal fluorides have been considered as a promising candidate to lower the voltage hysteresis of conversion-type iron fluoride cathodes, but their cycling stability is limited due to transition metal dissolution and interphase growth in liquid electrolyte batteries. Here, we study the role of incorporating CuF 2 and NiF 2 in the electrochemical performance of FeF 3 cathode in halide-based solid-state batteries to test whether we can transfer the kinetic benefit of low voltage hysteresis to solid-state batteries while using solid electrolyte to eliminate transition metal dissolution and stabilize the interphase. Synchrotron X-ray absorption spectroscopy results indicated the redox reactions are attributed to Cu 0 /Cu + and Fe 0 /Fe 2+ in 25CuF 2 -75FeF 3 and Ni 0 /Ni 2+ and Fe 0 /Fe 3+ in 10NiF 2 -90FeF 3 . While no apparent improvement in electrode kinetics can be observed, the incorporation of CuF 2 and NiF 2 can largely improve the cycling stability of FeF 3 cathodes. In conclusion, the results demonstrate the advantages of using solid-state concept to improve the cycling stability of conversion-type cathodes.

25 ENERGY STORAGE

Alignments in the orientation of radio jets from AGN and their host galaxies

It is well established that active galactic nuclei (AGNs) play an important role in the evolution of galaxies. These AGNs can be linked to the accretion processes onto massive black holes and past merger events in their host galaxies, which may lead to different alignments of the jets with respect to the host galaxies. This paper presents a study of the position angle (PA) differences between radio and optical images of radio-AGNs based on the second data release (DR2) of the Low Frequency Array (LOFAR) Two-Meter Sky Survey (LoTSS), theKarl G. JanskyVery Large Array Faint Images of the Radio Sky at Twenty-Centimeters Survey (FIRST), the Dark Energy Spectroscopic Instrument (DESI) Legacy Imaging Surveys, and the Sloan Digital Sky Survey (SDSS). We assessed PA measurement biases in the data and classified the radio-AGNs based on the radio luminosity and infrared colour from the Wide-field Infrared Survey Explorer (WISE). This resulted in the largest sample of radio AGNs with reliable radio and optical PA measurements published to date, with a total of 3682 AGNs. The PA difference (dPA) distributions for the radio-AGN sample show a prominent minor-axis alignment tendency. Based on some simple assumptions, we simulated the projection effect to estimate the intrinsic jet-galaxy alignment. The observed dPA distribution can be well described by a two-component jet-alignment model in which one component is more aligned with the minor axis of the host galaxy than the other. The fitting results indicate that the jet alignment is dependent on radio luminosity and the shape of the host galaxies, with the jets being more likely to be aligned with the minor axis of the galaxy for lower radio luminosity and for optically more elongated radio-AGNs. The minor-axis alignment of the entire sample may suggest a coherent accretion model present in most AGN host galaxies, while a considerable number of luminous radio-AGNs with massive host galaxies might have undergone accretion – according to the chaotic model – or past merger events.

Astronomy & Astrophysics

Effects of Composition and Oxidation States on the Structures of Chromium-Containing Sodium Silicate Glasses: Molecular Dynamics Simulations using Machine Learning Interatomic Potentials

Chromium represents a significant challenge for the vitrification of high-level nuclear waste into silicate and borosilicate glasses due to its low solubility and variable oxidation states, which can limit the waste loading due to promotion of crystallization or phase separation during processing. In this study, we modeled chromium containing silicate glasses using molecular dynamics simulations with three machine learning interatomic potentials (MLIPs), MACE, CHGNet, and PFP were employed, to gain insights on glass composition and oxidation states on the structures of these glasses. One of the goals is to evaluate their ability of these MLIPs to accurately represent the general structure of silicate glasses and chromium local environments as a function of chromium oxidation states. Density Functional Theory (DFT) based calculations and experimental data such as neutron structure factors were used to validate the structural models. It was found that the foundation models of all three MLIPs are able to reproduce general structural features of the sodium silicate glass structure consistent with experimental and DFT data, but only CHGNet and PFP can accurately capture the oxidation states and local environment of chromium: tetrahedral for Cr6+ and octahedral for Cr3+. Furthermore, we studied the effect of varying Cr3+/ Cr6+ (Cr3+/Crtotal) ratio and total chromium content using PFP. Our results show that Cr6+ enhances network polymerization by reducing non-bridging oxygens through Na? charge compensation required due to the formation of chromate (CrO42-) species, while Cr³? acts as a network modifier that disrupts connectivity. System size effects on the structural characteristics and chromium environments were also tested using the PFP potential. This work highlights the importance of careful validation on the precision, transferability, and potential of MLIPs for modeling glasses containing transition metal elements that can exist in multiple oxidation states. It is also encouraging to see the foundational models are all three MLFFs are able to reproduce the basic sodium silicate glass structures, while suggesting additional training or refining is needed to improve the description of more complex systems containing transition metals.

Puga, Christina L.

Gold Catalyzed Polymerization Reactions of Unsaturated Substrates: Towards New Functional, Recyclable, and Upcycled Aromatic Polymers (Final Report)

The overarching goal of this project lied in the translation of gold (Au) catalyzed small molecule synthetic transformations to the field of polymer science, the generation of new macromolecular structures, and the application of the materials and methodologies produced toward sustainable polymer development and chemical upcycling. Specifically, this project aimed to polymerize monomers based on unsaturated precursors and access novel polymeric materials through the extension of Au catalyzed intermolecular processes. The specific objectives of this project comprised: (1) the extension of Au-catalyzed intermolecular reactions to bifunctional monomers and the polycondensation of diverse nucleophiles; (2) to gain fundamental mechanistic insight into Au-catalyzed polymerizations; (3) the application of these reactions to the synthesis of new classes of aromatic polymers that can be readily and/or selectively deconstructed; and (4) to apply these chemistries to post-polymerization modification (PPM) of commercially relevant polyaromatic substrates, including post-industrial plastics and post-consumer waste.

36 MATERIALS SCIENCE

An Assessment of the Nevada Test Site for Low-Level Waste Management

This report presents a summary of description information, facilities, and operating practices at the Nevada Test Site. It is concluded that NTS is not only a feasible location for surface and near-surface storage of low-level wastes, but also a potential site for underground storage of higher level wastes.

052002* -- Nuclear Fuels-- Waste Disposal & Storag

Modeling the Potential Impact of Storage on the US Power Sector in a Multisector Dynamic Context

The electric power sector is expected to grow in size, importance, and complexity around the world as economies expand and electric supply technologies and demand patterns evolve in significant ways. At the same time the electric power sector may see substantial increases in VRE generating technologies which can add variability and uncertainty to the diurnal and seasonal profile of electric supply. With these forces in play, the emergence of modular, flexible electricity storage technologies may have profound impacts on the operation of electric power systems. Here we reduce a storage modeling gap in MSD models by incorporating grid-based electricity storage into the electric sector dynamics of the Global Change Analysis Model-USA (GCAM-USA) with improved power sector representation. We find a potentially significant role for storage technologies in the future of the U.S. power system, with storage capacity ranging from 7.7 to 14.7 GW in 2050 and 13.9 to 31.6 GW in 2100 across several techno-economic scenarios. We also find that storage can help to smooth variability in residual load arising from evolving electricity demands and the introduction of high shares of VRE to the electric grid. This reduces reliance on high-cost peaking generators, improves system-wide capacity factors, and limits curtailment of VRE.

Patel, Pralit L.