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DOE OSTI2024

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions

Abstract Magnetic materials play a crucial role in the transition to more sustainable forms of energy and electric vehicles. There is an anticipated shortage in magnetic materials in the future, and as a result there is an urgent need to discover and design new magnetic materials. Computational magnetic material design using density functional theory is daunting because of the challenge in identifying magnetic ground states from a combinatorially large set of possibilities. Machine learning offers a path forward by enabling efficient surrogate models that can more readily enumerate these states, but there is a dearth of training data available, and what is available tends to be imbalanced with too much non-magnetic data. In this work we show that the discrete and previously tackled data imbalance that exists at the level of the magnetic ordering leads to an imbalanced continuous distribution with many zeros when the data is unraveled at the atomic magnetic moment level, which subsequently leads to models with low accuracy for magnetic properties. We mitigate this by using a two-part model framework. Our scheme is able to classify atoms into magnetic and non-magnetic with an F1 score and Matthew’s correlation coefficient (MCC) of ~91% and then to provide an implicit embedding representation that maps directly onto the magnitude of the magnetic moment with a mean absolute error of 0.1 μ B . Beyond screening for new magnetic materials, we demonstrate an additional practical use case of our scheme: the provision of good initial guesses for magnetic moments in first-principles electronic relaxations. Such initialization is shown to lead to faster convergence to configurations that lie closer to the ground state.

Computer Science↗

DOE OSTI2026

Trajectory-independent speed limits for controlled open quantum systems

Existing quantum speed limits for controlled open quantum systems depend on the specified trajectory. For example, lower bounds on quantum annealing times in the presence of dissipation depend explicitly on the chosen annealing schedule. Recently, schedule-independent speed limits have been derived for annealing in the closed quantum system setting [L. P. García-Pintos et al ., SciPost Phys. 18 , 159 (2025)]. In this work, we generalize these results to open quantum systems, deriving schedule-independent lower bounds for quantum annealing times in systems described by a Lindblad master equation. We analyze the interplay between coherent control and dissipation in single- and two-qubit examples, demonstrating that the derived lower bounds capture key scaling behavior with respect to the strength of the dissipator. Finally, we apply the bound to thermal state preparation and show that the bound matches the expected asymptotic behavior for an Ising model in the high-temperature limit.

open quantum systems & decoherence↗

NASA NTRS2026

CH3OH and HCN in Interstellar Comet 3I/ATLAS Mapped with the ALMA Atacama Compact Array: Distinct Outgassing Behaviors and a Remarkably High CH3OH/HCN Production Rate Ratio

We report the detection of methanol (CH3OH) toward interstellar comet 3I/ATLAS using the At-acama Compact Array of the Atacama Large Millimeter/Submillimeter Array (ALMA) on UT 2025 August 28, September 18 and 22, and October 1, and of hydrogen cyanide (HCN) on September 12 and 15. These observations spanned pre-perihelion heliocentric distances (r H ) of 2.6 – 1.7 au. The molecules showed outgassing patterns distinct from one another, with HCN production being depleted in the sunward hemisphere of the coma, whereas CH3OH was enhanced in that direction. Statistical analysis of molecular scale lengths in 3I/ATLAS indicated that CH3OH included production from coma sources at Lp > 258 km at 99% confidence. However low signal-to-noise on long baselines, which sample emission on small spatial scales closest to the nucleus, prevented definitively ruling out CH3OH as purely a parent species. In contrast, HCN production was indistinguishable from direct nucleus sublimation. The CH3OH production rate increased sharply from August through October, including an uptick near the inner edge of the H2O sublimation zone at rH = 2 au. Compared to comets measured to date at radio wavelengths, the derived CH3OH/HCN ratios in 3I/ATLAS of 124+30−34 and 79+11−14on September 12 and 15, respectively, are among the most enriched values measured in any comet, surpassed only by anomalous solar system comet C/2016 R2 (PanSTARRS)

Comae↗

DOE OSTI2026

End-To-End Decentralized Transmission Line Protection in IBR-Dominated Weak Grids Using Interpretable Data-Driven Methods

Traditional transmission line protection relies on predictable synchronous-based fault signatures, which frequently fail under the non-standard, current-limited fault characteristics of Inverter-Based Resources (IBRs). This study investigates how to achieve secure, communication-free fault isolation in IBR-dominated weak grids without relying on opaque, computationally heavy "black-box" machine learning algorithms. To address this, we propose a novel, standalone, and inherently interpretable data-driven protection framework. Unlike centralized methods requiring multi-terminal communication, this decentralized approach relies solely on local measurements using a hierarchical linear-kernel Support Vector Machine (SVM). The methodology decomposes the protection task into four sequential stages that mimic traditional protection elements: fault detection and fault direction identification, fault type classification, zone classification, and location estimation. This multi-stage architecture allows for specialized feature engineering at each stage, combining high computational efficiency with logic traceability. The framework's end-to-end performance was validated via C-code and PSCAD/EMTDC co-simulation, utilizing a real-world utility network and an OEM black-box IBR model. The proposed relay achieves 97.2% overall accuracy and provides a reliable trip decision within a 2.5-cycle window. The results confirm 100% accuracy in fundamental fault detection, reliable zone selectivity across low to moderate fault resistances, and robust security against non-fault transients, proving its immediate viability for integration into commercial numerical relays.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2026

Isotopic Evidence for A Cold and Distant Origin of 3I/Atlas

Interstellar objects provide the only directly observable samples of icy planetesimals formed around other stars, and can therefore provide insight into the diversity of physical and chemical conditions occurring during exoplanet formation1−3. Here we report isotopic measurements of the interstellar comet 3I/ATLAS, which reveal an elemental composition unlike any Solar System body. The water in 3I/ATLAS is enriched in deuterium, at a level of D/H = (0.98 ± 0.06)%, which is more than an order of magnitude higher than in known comets, while its range of 12 C/ 13 C ratios (141–191 for CO 2 and 123–172 for CO) exceeds typical values found in the Solar System, as well as nearby interstellar clouds and protoplanetary disks. Such extreme isotopic signatures indicate formation at temperatures ≲ 30 K in a relatively metal-poor environment. When interpreted with respect to models for Galactic chemical evolution, the carbon isotopic composition implies that 3I/ATLAS may have accreted as long ago as 12 billion years, following a period of intense, early star formation. 3I/ATLAS thus represents a preserved fragment of an ancient planetary system.

Martin A Cordiner↗

DOE OSTI2024

Chemomechanics in alloy phase stability

We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to include an explicit dependence on homogeneous strain in addition to site occupation variables that track the degree of chemical ordering. The method is applied to the Si-Ge binary alloy and is used to calculate free energies that describe phase stability under arbitrary epitaxial constraints. We find that while the incoherent phase diagram (in which coexisting phases are not affected by coherency constraints) hosts a miscibility gap, coherent phase equilibrium predicts ordering and negative enthalpies of mixing. Instead of chemical instability, the chemomechanical free energy exhibits instabilities along directions that couple the composition of the alloy with a volumetric strain order parameter. Furthermore, this has fundamental implications for phase field models of spinodal decomposition as it indicates the importance of gradient energy coefficients that couple gradients in composition with gradients in strain.

Materials Science↗

DOE OSTI2023

Host galaxies of ultra-strong Mg ii absorbers at z ∼ 0.7

ABSTRACT We report spectroscopic identification of the host galaxies of 18 ultra-strong Mg ii systems (USMg ii) at 0.6 ≤ z ≤ 0.8. We created the largest sample by merging these with 20 host galaxies from our previous survey within 0.4 ≤ z ≤ 0.6. Using this sample, we confirm that the measured impact parameters ($\rm 6.3\leqslant D[kpc] \leqslant 120$ with a median of 19 kpc) are much larger than expected, and the USMg ii host galaxies do not follow the canonical $\rm {\it W}_{2796}-{\it D}$ anticorrelation. We show that the presence and significance of this anticorrelation may depend on the sample selection. The $\rm {\it W}_{2796}-{\it D}$ anticorrelation seen for the general Mg ii absorbers show a mild evolution at low $\rm W_{2796}$ end over the redshift range 0.4 ≤ z ≤ 1.5 with an increase of the impact parameters. Compared to the host galaxies of normal Mg ii absorbers, USMg ii host galaxies are brighter and more massive for a given impact parameter. While the USMg ii systems preferentially pick star-forming galaxies, they exhibit slightly lower ongoing star-forming rates compared to main sequence galaxies with the same stellar mass, suggesting a transition from star-forming to quiescent states. For a limiting magnitude of mr < 23.6, at least 29 per cent of the USMg ii host galaxies are isolated, and the width of the Mg ii absorption in these cases may originate from gas flows (infall/outflow) in isolated haloes of massive star forming but not starbursting galaxies. We associate more than one galaxy with the absorber in $\ge 21~{{\ \rm per\ cent}}$ cases, where interactions may cause wide velocity spread.

Astronomy & Astrophysics↗

DOE OSTI2025

Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine-learning interatomic potentials

Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure (δ-phase) during electrochemical cycling. Here, in this computational study, we use charge-informed molecular dynamics with a fine-tuned CHGNet foundation potential to investigate the phase transformation in LixMn 0.8 Ti 0.1 O 1.9 F 0.1 . Our results indicate that transition metal migration occurs and reorders to form the spinel-like ordering in an FCC anion framework. The transformed structure contains a higher concentration of nontransition metal (0-TM) face-sharing channels, which are known to improve Li transport kinetics. Analysis of the Mn valence distribution suggests that the appearance of tetrahedral Mn 2+ is a consequence of spinel-like ordering, rather than the trigger for cation migration as previously suggested. Calculated equilibrium intercalation voltage profiles demonstrate that the δ-phase, unlike the ordered spinel, exhibits solid-solution signatures at low voltage. A higher Li capacity is obtained than in the DRX phase. This study provides atomic insights into solid-state phase transformation and its relation to experimental electrochemistry, highlighting the potential of machine-learning interatomic potentials for understanding complex oxide materials.

Zhong, Peichen [University of California, Berkeley↗

DOE OSTI2025

Manganese‐Based Spinel Cathodes: A Promising Frontier for Solid‐State Lithium‐Ion Batteries

Recently, all-solid-state lithium-ion batteries (ASSLIBs), which exhibit improved safety and enhanced energy density compared to conventional commercialized lithium-ion batteries (LIBs), thereby have garnered extensive research interest. Among the promising cathode candidates, Mn-based spinel cathodes LiMn 2 O 4 (LMO) and LiNi 0.5 Mn 1.5 O 4 (LNMO), with the unique characteristics of low cost, structural stability, and 3D Li-ion diffusion channels, have demonstrated excellent performance in LIBs and presented great potential in ASSLIBs applications. However, several challenges, including structural degradations, poor interfacial contact, large interfacial resistance, and Mn-dissolution/diffusion during the electrochemical cycling, hinder their practical applications and commercialization in the ASSLIBs. Particularly, the high-voltage LNMO cathodes suffer from the challenge of electrochemical incompatibility with most of the solid-state electrolytes (SSEs). Herein, the spinel structure, the electrochemical behavior, and the structural degradation of the LMO/LNMO are explored. The characteristics and recent progress of the mitigating strategies to the challenges of various SSEs, including polymer-, oxide-, composite-, sulfide-, halide-, and LiPON-based SSEs, are introduced when paired with LMO/LNMO. Finally, the directions for future research to advance Mn-based spinel cathodes and fulfill the requirements of the next-generation ASSLIBs are also discussed.

Dou, Yu [Concordia University, Montreal, QC (Canad↗

NASA NTRSDate not supplied

NASA Space Launch System Artemis I & II Post Flight Ascent Aerothermal Environments Overview

Since 2011 the Aerosciences Branch/EV33 at NASA Marshall Space Flight Center has been involved with the development of ascent external aerothermal environments for the NASA Space Launch System (SLS) Block 1 launch vehicle for the purposes of supporting thermal analysis and the design of thermal protection systems. The SLS Block 1 Artemis I and II launch vehicles successfully launched from Pad39B at NASA Kennedy Space Center on November 16th, 2022 and April 1st, 2026, respectively. Over 70 aerothermal islands, consisting of over 265 operational instruments captured aerodynamic heating and plume induced environments throughout the launch vehicles. Gauges consisted of calorimeters, radiometers, gas temperature probes, pressure transducers, bi-directional pressure probes and thermocouples. Prior to launch, aerothermal design environment models were generated to predict ascent aerodynamic heating and plume induced environments over a design space that covered a range of vehicle trajectories that varied atmospheric, vehicle performance, and off-nominal, engine-out conditions. Post flight reconstruction models were developed for each flight island using the Day-of-Launch (DOL) Best Equivalent Trajectory (BET) that provided freestream conditions and propulsion system boundary conditions. This paper discusses a summary of the ascent aerothermal environments observed during the flights and the respective modelling approaches and the performance of them through comparisons of flight data and predictions.

aerothermodynamics↗

DOE OSTI2024

Actuating Liquid Crystals Rapidly and Reversibly by Using Chemical Catalysis

Abstract Microtubules and catalytic motor proteins underlie the microscale actuation of living materials, and they have been used in reconstituted systems to harness chemical energy to drive new states of organization of soft matter (e.g., liquid crystals (LCs)). Such materials, however, are fragile and challenging to translate to technological contexts. Rapid (sub‐second) and reversible changes in the orientations of LCs at room temperature using reactions between gaseous hydrogen and oxygen that are catalyzed by Pd/Au surfaces are reported. Surface chemical analysis and computational chemistry studies confirm that dissociative adsorption of H 2 on the Pd/Au films reduces preadsorbed O and generates 1 ML of adsorbed H, driving nitrile‐containing LCs from a perpendicular to a planar orientation. Subsequent exposure to O 2 leads to oxidation of the adsorbed H, reformation of adsorbed O on the Pd/Au surface, and a return of the LC to its initial orientation. The roles of surface composition and reaction kinetics in determining the LC dynamics are described along with a proof‐of‐concept demonstration of microactuation of beads. These results provide fresh ideas for utilizing chemical energy and catalysis to reversibly actuate functional LCs on the microscale.

Chemistry↗

DOE OSTI2026

The Reaction of Atomic Hydrogen with an Imine: Direct Kinetic Measurements and Computational Studies

Imines are of interest in the combustion modeling of nitrogen-based fuels such as ammonia, as intermediates in atmospheric oxidation of amines, and may offer a new class of environmentally benign substitutes for perhalogenated reagents. Elementary gas-phase rate constants for the consumption of H atoms by 1,1,1,3,3,3-hexafluoro-2-propanimine were measured over 294–736 K using the laser flash photolysis/atomic resonance fluorescence technique. The results are summarized as 3.0 × 10 –11 exp(−14.5 kJ mol –1 /RT) cm 3 molecule –1 s –1 with a confidence interval of ±13%. These are the first temperature-dependent kinetic experiments on an imine of the form R 2 C═NH and thereby provide the only validation of transition-state modeling for such systems. Several pathways are feasible; comparison of theory and experiment suggests the dominant channel is addition of H atoms to the nitrogen atom. On this basis, the observations are rationalized quantitatively. Computations also yield the thermochemistry of (CF 3 ) 2 CNH, with Δ f H 298 = −1232 kJ mol –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Capturing Secondary Kinetic Instabilities in Three‐Dimensional Dayside Reconnection Using an Improved Gradient‐Based Closure

Magnetic reconnection is a highly dynamic process that excites a wide variety of kinetic waves and instabilities. Transverse current sheet instabilities such as the lower-hybrid drift and secondary drift-kink instabilities in particular have been shown by kinetic simulations to modify the reconnection and introduce significant turbulence and mixing to the reconnection layer. Past studies using the ten-moment fluid model to capture important kinetic physics such as the electron inertia and full representation of the pressure tensor proved advantageous to a two-fluid representation of reconnection, but the model struggled when using a local relaxation closure for the heat flux to replicate the current sheet instabilities and subsequent mixing seen in kinetic simulations. This work uses the Gkeyll software framework to perform simulations of asymmetric reconnection based on the 16 October 2015 MMS crossing of a diffusion region, the Burch event. An improved gradient-based heat flux closure is implemented, showing significant improvement in secondary kinetic instabilities that grow in the current sheet. These instabilities generate turbulence which leads to growth of secondary magnetic islands and flux ropes.

Bradshaw, K. [Princeton University, NJ (United Sta↗

DOE OSTI2026

Transition from Vehicular to Structural Ionic Transport in Electrified Alkali Aqueous Solutions

A molecular understanding of the solvation and dynamics of ions under static electric fields is crucial for modelling a wide range of natural and technological processes. Yet, traditional simulation methods suffer from a trade-off that has to be made between accuracy and statistical convergence. To bridge this gap, herein we extend our recently introduced Perturbed Neural Network Potential Molecular Dynamics (PNNP MD) approach to investigate the solvation structures and ionic transport mechanisms of electrified alkali cationic solutions. We obtain ionic conductivities for Li+, Na+ and Cs+ from the field dependence of the ionic current density in good agreement with experiment. Surprisingly, the migration mechanism is found to be strikingly different for the three ions despite their similar ionic conductivities. While Li+ conducts predominantly through vehicular migration of a stable 4-fold coordinated ion at all field strengths, Cs+ conducts strictly through a structural diffusion mechanism, where 9-12 transient first shell water coordination bonds are broken and renewed. Notably, aqueous Na+ emerges as a “Goldilocks” ion: its ion-water interactions are strong enough to maintain distinct 5-6 fold coordination shells at zero field (unlike Cs+) yet labile enough to be strongly perturbed by electric fields (unlike Li+). As a consequence, we observe an electric field-induced transition from vehicular to structural ionic transport for Na+ that is accompanied by a marked increase in the ionic current density. Our results imply that the conductance mechanism of ions with moderate ion-solvent interactions can be effectively tuned by external electric fields.

Joll, Kit↗

NASA NTRS2026

Impact Testing of 410 Stainless Steel for Material Impact Model Development

A project is underway to develop a consistent set of material properties, impact test data, and failure analysis for a variety of metallic aircraft materials that can be used to develop improved impact failure and deformation models. This project is jointly funded by the NASA Glenn Research Center and the Federal Aviation Administration William J. Hughes Technical Center. Particular features of this set of data are that all material property and impact test data are obtained using traceable material, the test methods and procedures are extensively documented, and all the raw data are available. Four parallel efforts are currently underway: measurement of material deformation and failure response over a wide range of strain rates and temperatures, failure analysis of material property specimens and impact test articles, development of improved numerical modeling techniques for deformation and failure, and impact testing of flat panels and substructures for model validation. This report describes impact testing performed on 410 stainless steel sheet and plate samples of different thicknesses with two different types of projectiles, one a regular cylinder and one with a more complex geometry incorporating features representative of a jet engine fan blade. Data from this testing will be used in validating material models developed under this program. The material tests and the material models developed in this program will be published in separate reports.

410 Stainless Steel↗

NASA NTRS2026

Glenn Research Center Propulsion Systems Laboratory 2026 Customer Guide

This guide describes the Propulsion Systems Laboratory (PSL) at the NASA Glenn Research Center. It was written to help customers understand the various components involved in conducting a test program within the PSL. The PSL complex supports two large-engine test cells that simulate altitude flight conditions for a wide range of research and experimental tests. These test cells operate at altitudes up to 90,000 ft and speeds from subsonic to above supersonic. Test points such as pressure, temperature, and Mach number can be set at the engine or test article inlet based on customer requirements. The facility’s support systems include the heated and cooled combustion air systems; altitude exhaust system; hydraulic system; nitrogen, oxygen, and hydrogen systems; thrust measurement system, which includes the facility’s single- and multi-axis thrust stands; inlet system; and electrical systems. In addition to providing a detailed description of PSL systems and capabilities, this guide discusses the facility’s history and past tests and addresses facility safety procedures, pretest requirements, and test operation standards.

Engine Icing Test Facility↗

NASA NTRSDate not supplied

The Radsetta Stone – Establishing a Common Environment Taxonomy Across Space Nuclear Technologies

Qualitative descriptions, such as “high temperature” or “long exposure” vary substantially according to the context and can obfuscate messaging. A quantitative taxonomy for describing space nuclear environments - encompassing fission, radioisotope, and natural - has been established to enable clear communication across technology applications. Zones have been defined to partition environments with an intent to achieve a useful level of granularity. These zones enable a more detailed assessment than the Technology Readiness Level and can also be used to identify gaps and overlaps spanning space nuclear technologies. This framework has been named the Radsetta Stone – a paronomasia of the Rosetta Stone. There are two directions in which the Radsetta Stone can be used. The user may be a technology developer or a technology customer. The developer would use the Radsetta Stone to communicate the current state of the technology they are developing. The maximum zone for each parameter would then be used to state the current limit of their technology. The customer could use the Radsetta Stone to communicate the environmental conditions of their system. Zones would be associated with different locations within the system. The Radsetta Stone is intended to enable clear communication regarding space nuclear technology. The following legend and tables show the levels of the Radsetta Stone. These levels show success criteria gates in a similar manner as Technology Readiness Levels.

taxonomy↗

NASA NTRS2026

PROTECT: Production and Reuse of Thermally Efficient Ceramic Thermal Protection Systems

PROTECT (Production and Reuse Of Thermally Efficient Ceramic TPS) is a NASA Early Career Initiative focused on developing the next generation of reusable ceramic thermal protection systems (TPS). This project addresses key challenges in TPS design, including temperature capability, thermal stability, and refurbishment time, by integrating novel material development with predictive modeling. Leveraging enhanced capabilities in NASA’s Porous Microstructure Analysis (PuMA) software, PROTECT introduces new modeling tools to predict the thermal and mechanical behavior of fibrous ceramic materials. These tools enable accurate prediction of performance metrics such as thermal conductivity and structural integrity, reducing reliance on costly physical testing. Preliminary advances in these areas will be presented. To support model validation, PROTECT is building a comprehensive database of raw material properties using advanced characterization techniques, including micro computed tomography (CT) scanning in collaboration with the University of Illinois Urbana-Champaign (UIUC). The presentation will detail the sampling workflows and analysis methods used to generate this detailed microstructural data and how it is used to develop improved models in PuMA. This multi-center collaboration, spanning NASA (JSC, ARC, KSC, GRC), Oak Ridge National Laboratory, UIUC, and SpaceX, is developing tailored TPS solutions for LEO, lunar, and Martian missions. By bridging heritage systems with the demands of modern spaceflight, PROTECT contributes to the advancement of reusable TPS technologies for future exploration missions.

Propulsion, Refractory, and Coating Materials↗