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DOE OSTI2026

Stoichiometry dependent properties of cerium hydride: An active learning developed interatomic potential study

Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric control is not experimentally straightforward and ab initio approaches are not computationally feasible for many properties such as melting and low temperature diffusion. Therefore, we develop a machine-learned interatomic potential for cerium hydride that is valid for H to Ce ratios from 2.0 to 3.0. A query-by-committee active learning approach is used to develop the training set. Leveraging classical molecular dynamics simulations, we assess a range of properties and provide fundamental mechanisms for the trends with stoichiometry. Finally, a majority of the properties follow the trend of lattice contraction, being governed by the stronger lattice binding induced by adding octahedral atoms.

36 MATERIALS SCIENCE↗

NASA NTRS2025

On the Stability Analysis of Astrophysical Cooling Functions

To model the temperature evolution of optically thin astrophysical environments at MHD scales, radiative and collisional cooling rates are typically either pretabulated or fit into a functional form and then input into MHD codes as a radiative loss function. Thermal balance requires estimates of the analogous heating rates, which are harder to calculate, and due to uncertainties in the underlying dissipative heating processes these rates are often simply parameterized. The resulting net cooling function defines an equilibrium curve that varies with density and temperature. Such cooling functions can make the gas prone to thermal instability (TI), which will cause departures from equilibrium. There has been no systematic study of thermally unstable parameter space for nonequilibrium states. Motivated by our recent finding that there is a related linear instability, catastrophic cooling instability, that can dominate over TI, here we carry out such a study. We show that Balbus instability criteria for TI can be used to define a critical cooling rate, Λc, that permits a nonequilibrium analysis of cooling functions through the mapping of TI zones. We furthermore illustrate how thermal conduction modifies the shape of TI zones. Upon applying a Λc-based stability analysis to coronal loop simulations, we find that loops undergoing periodic episodes of coronal rain formation are linearly unstable to catastrophic cooling instability, while TI is stabilized by thermal conduction.

Amanda Stricklan↗

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)↗

DOE OSTI2025

Robust Spectral Anomaly Detection in EELS Spectral Images via 3D Convolutional Variational Autoencoders

Abstract A 3D Convolutional Variational Autoencoder (3D‐CVAE) is introduced for automated anomaly detection in electron energy‐loss spectroscopy spectrum imaging (EELS‐SI) data. This approach leverages the full 3D structure of EELS‐SI data to detect subtle spectral anomalies while preserving both spatial and spectral correlations across the datacube. By employing cross‐entropy loss and training on bulk spectra, the model learns to reconstruct bulk features characteristic of the defect‐free material. In exploring methods for anomaly detection, both the 3D‐CVAE approach and principal component analysis (PCA) are evaluated, testing their performance using FeL‐edge ΔEpeak shifts designed to simulate material defects. These results show that 3D‐CVAE achieves superior anomaly detection and maintains consistent performance across various shift magnitudes. The method demonstrates clear bimodal separation between bulk and anomalous spectra, enabling reliable classification. Further analysis verifies that lower‐dimensional representations are robust to anomalies in the data. While performance advantages over PCA diminish with decreasing anomaly concentration, our method maintains high reconstruction quality even in challenging, noise‐dominated spectral regions. This approach provides a robust framework for unsupervised automated detection of spectral anomalies in EELS‐SI data, particularly valuable for analyzing complex material systems.

Chemistry↗

DOE OSTI2026

UCB-GLOBES: An open-access mass spectral database of identified and unidentified atmospheric organic compounds

Chemical characterization of atmospheric organic aerosols using gas chromatography with 70 eV electron ionization mass spectrometry (GC/EI-MS) has been used for decades in advancing molecular marker detection and identification, though primarily through suspect screening and/or targeted analyses. To advance non-targeted analyses of environmental samples, we have catalogued approximately 27 000 mass spectra (MS) of the trimethylsilyl derivatives of semi-volatile organic aerosol (OA) analytes in the open-access University of California Berkeley Goldstein Library of Organic Biogenic Environmental Spectra (UCB-GLOBES). Analytes were observed in ambient samples from the U.S. and the Central Amazon and/or laboratory simulations of secondary OA (SOA) formation. These samples are representative of OA under urban and biomass burning influences as well as SOA derived from biogenic precursors (e.g., isoprene, monoterpenes, sesquiterpenes) and biomass burning intermediates. MS are documented in UCB-GLOBES without regard to known chemical identity, annotated with extensive metadata such as sample source/experimental conditions, any structural information gained from MS analyses, and predicted chemical properties such as average carbon oxidation state and carbon number. UCB-GLOBES MS are compatible for importing into the NIST MS Search program, and we have also provided a Jupyter Notebook for MS visualization and comparisons. We demonstrate the utility of UCB-GLOBES through MS reanalyses of prior analytes observed in ambient data, finding a 20 % reduction in the number of analytes assigned to OA source categories reliant solely on time series correlation and an overall 11 % increase in new MS-based OA source categorization for the Southeast U.S. For 1513 analytes observed previously in the Central Amazon, we found 375 MS matches using UCB-GLOBES vs. 136 MS matches during prior analyses, representing a 14 % gain in newly confirmed or newly categorized OA species. While OA from laboratory oxidation experiments in UCB-GLOBES are highly diverse chemically, on average only 29 % of UCB-GLOBES MS have a mass spectral match to another MS entry in UCB-GLOBES and/or in databases of known compounds (i.e. NIST MS Database, Adams Essential Oil, MANE Flavor and Fragrance Company). This indicates that roughly 70 % of UCB-GLOBES MS are unique thus far, not observed more than once among the laboratory oxidation samples and ambient data in UCB-GLOBES MS. Further, only 18 % can be positively identified using these databases or known authentic standards. This points to a large gap between these laboratory simulations and ambient OA. Overall, the UCB-GLOBES database can be utilized for improving confidence in OA source categorization and/or identification, novel chemical marker discovery, tracking chemical diversity, de novo structure and properties prediction, and improving MS search and matching algorithms. This can ultimately inform future research priorities for the chemical characterization of atmospheric organic samples.

Mass spectrometry↗

NASA NTRS2018

Experimental Effervescence and Freezing Point Depression Measurements of Nitrogen in Liquid Methane-Ethane Mixtures

NASA is designing an unmanned submarine to explore the depths of the hydrocarbon-rich seas on Saturn’s moon Titan. Data from Cassini indicates that the Titan north polar environment sustains stable seas of variable concentrations of ethane, methane, and nitrogen, with a surface temperature near 93 K. The submarine must operate autonomously, study atmosphere/sea exchange, interact with the seabed, hover at the surface or any depth within the sea, and be capable of tolerating variable hydrocarbon compositions. Currently, the main thermal design concern is the effect of effervescence on submarine operation, which affects the ballast system, science instruments, and propellers. Twelve effervescence measurements on various liquid methane-ethane compositions with dissolved gaseous nitrogen are thus presented from 1.5 bar to 4.5 bar at temperatures from 92 K to 96 K to simulate the conditions of the seas. After conducting effervescence measurements, two freezing point depression measurements were conducted. The freezing liquid line was depressed more than 15 K below the triple point temperatures of pure ethane (90.4 K) and pure methane (90.7 K). Experimental effervescence measurements will be used to compare directly with effervescence modeling to determine if changes are required in the design of the thermal management system as well as the propellers.

Freezing Point Depression↗

NASA NTRS1995

Space Shuttle Main Engine Propellant Path Leak Detection Using Sequential Image Processing

Initial research in this study using theoretical radiation transport models established that the occurrence of a leak is accompanies by a sudden but sustained change in intensity in a given region of an image. In this phase, temporal processing of video images on a frame-by-frame basis was used to detect leaks within a given field of view. The leak detection algorithm developed in this study consists of a digital highpass filter cascaded with a moving average filter. The absolute value of the resulting discrete sequence is then taken and compared to a threshold value to produce the binary leak/no leak decision at each point in the image. Alternatively, averaging over the full frame of the output image produces a single time-varying mean value estimate that is indicative of the intensity and extent of a leak. Laboratory experiments were conducted in which artificially created leaks on a simulated SSME background were produced and recorded from a visible wavelength video camera. This data was processed frame-by-frame over the time interval of interest using an image processor implementation of the leak detection algorithm. In addition, a 20 second video sequence of an actual SSME failure was analyzed using this technique. The resulting output image sequences and plots of the full frame mean value versus time verify the effectiveness of the system.

L Montgomery Smith↗

DOE OSTI2024

Analytical Model for Atomic Relaxation in Twisted Moiré Materials

By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals. Here we develop an analytical theory of lattice relaxation in twisted moiré materials. We obtain analytical results for the lattice displacements and corresponding pseudo gauge fields, as a function of twist angle. We benchmark our results for twisted bilayer graphene and twisted WSe 2 bilayers using large-scale molecular dynamics simulations. Our single-parameter theory is valid in graphene bilayers for twist angles 𝜃 ≳ 0.7°, and in twisted WSe 2 for 𝜃 ≳ 1.6°. Furthermore, we also investigate how relaxation alters the electronic structure in twisted bilayer graphene, providing a simple extension to the continuum model to account for lattice relaxation.

36 MATERIALS SCIENCE↗

NASA NTRS2026

Development of the Orion Life-Support Integration Facility (OLIF)

Testing the life support hardware of a vehicle that is going to take humans beyond low-Earth orbit (LEO) in conditions similar to space is crucial. The Orion Life-Support Integration Facility (OLIF) at NASA Johnson Space Center (JSC) was designed and built to test the Orion vehicle’s hardware and software as integrated systems to provide a complete Environmental Control and Life Support System (ECLSS) system-level qualification. The existing 11 Foot human rated vacuum chamber has been adapted to accommodate and integrate various qualification and flight like components of the Orion vehicle’s Air Revitalization System (ARS), Pressure Control System (PCS), Active Thermal Control System (ATCS) and the Orion Crew Survival System Suits (OCSS). The ultimate goal was to create an analog testbed that could safely support up to four test subjects in open “shirt-sleeve” or closed suit loop configurations and simulate Orion Cabin conditions. This integrated hardware/software ARS and PCS will help identify any technical issues that should be addressed prior to the Artemis-2 mission. This paper will discuss the history of Orion ECLSS hardware development testing in the 11 Foot Chamber, the challenge of integrating flight hardware and software control systems, and the capabilities that make it a unique, world class facility for NASA. It will provide an overview of past and future testing, and the lessons learned along the way.

Peter A Masi↗

NASA NTRS2026

Radiation-Conditioned Ti–hBN Coatings for Space Mechanisms: Bridging Tribology and Irradiation Effects from Laboratory to Low-Earth Orbit

The longevity of tribological components in extraterrestrial environments is challenged by abrasive regolith, extreme temperatures, and ionizing radiation. This study evaluates the performance of vacuum plasma sprayed (VPS) Ti-2vol.% hexagonal boron nitride (hBN) coatings applied to joint mechanisms such as rod and slot, ball and socket, and hinge assemblies, fabricated from Al6061 and Ti6Al4V for planetary structures. Coated and uncoated samples were tested under vacuum with lunar regolith simulant (JSC-1A), followed by environmental exposures including electron radiation and thermal cycling. Results show that coated samples consistently outperformed uncoated counterparts across all configurations. Wear depth in coated components was reduced by over 80%, as confirmed by 3D profilometry and surface imaging. SEM analysis revealed severe abrasion and localized plastic deformation in uncoated surfaces, while coated samples retained structural integrity due to synergy of hard protective phases formed during deposition and retained hBN providing solid lubrication in the sliding surface. Coated and exposed samples exhibited smoother actuation profiles and reduced friction, indicating a beneficial "conditioning" effect from environmental exposure. The coatings-maintained performance even on complex geometries with minimal delamination. These findings demonstrate the potential of VPS Ti-hBN coatings to extend the operational life of lunar mechanisms, bridging laboratory-scale tribology with flight-relevant mechanical applications.

tribology↗

DOE OSTI2025

AL-CRADA-2025-01 Final Report: American-Made Wind Turbine Materials Recycling Prize Accelerate! Phase 2

This report summarizes the Phase 2 achievements of the Wind Turbine Materials Recycling Prize project led by Critical Materials Recycling (CMR) in partnership with Ames National Laboratory. The team demonstrated the technical feasibility and economic viability of recovering and reusing rare-earth Nd-Fe-B magnets from end-of-life (EOL) wind turbine generators. Through mechanical disassembly, demagnetization, and precision processing, magnets were harvested and characterized to assess structural, compositional, and magnetic properties. Results showed that recovered magnets performed on par with commercial-grade counterparts, enabling their integration into actuator and motor prototypes without redesign. System-level modeling and finite-element simulations validated operational performance, while Life Cycle Cost (LCC) analysis revealed up to 20% material cost savings and 2–3% reductions in overall motor system costs. Life Cycle Assessment (LCA) further confirmed substantial environmental benefits, including a ~94% reduction in global warming potential relative to virgin magnet production. The project’s success was enabled by a tightly integrated partnership between industry and national lab experts, illustrating a viable path for domestic magnet-to-magnet recycling. These findings support a scalable, circular solution for rare-earth material recovery, reducing dependence on imported critical minerals and advancing sustainable clean energy technologies.

Lograsso, Thomas [Ames Laboratory (AMES), Ames, IA↗

NASA NTRSDate not supplied

Strong Thermoset Regolith UV-Curable Composite Technology (STRUCT) Overview

Future lunar surface missions require construction materials that can be manufactured in situ using lo-cal resources while operating under extreme environmental conditions. Many Lunar material demands can be solved solely with regolith by compacting or sintering. And yet past Lunar missions rely on polymeric materials, and sustained Lunar missions must reduce Earth-supplied polymers dependence. Dual-cure (Ultraviolet (UV) and thermal) polymer-regolith composites offer a promising pathway by leveraging solar UV radiation, moderate thermal in-put, and regolith. Mission mass limits, power availability and energy constraints on the lunar surface further motivate low-energy processing and curing strategies for surface construction materials. The Strong Thermoset Regolith UV-Curable Composite Technology (STRUCT) project has successfully synthesized and demonstrated dual-cure photopolymer resins derivable from in-situ resources [3]. Morphological, thermal, and mechanical characterization show that the newly formulated UV curable resin systems integrates well with lunar regolith simulants. Processing and chemistry changes, and computational analysis advanced the composite design. X-ray CT scanned and computational analysis demonstrate that resin, regolith and additives are well incorporated. The large fraction of regolith, 95% by mass, large char yield (82% mass), low thermal conductivity (0.26 W/m/K), confirm this material as a promising high-performance thermal and structural material.

thermal conductivity↗

NASA NTRS2026

Ground-Based Microwave Measurements of ClO and O3 Over Scott Base, Antarctica

We present measurements from a new microwave instrument that has been deployed at Scott Base, Antarctica, primarily to measure ClO. The new instrument allows for the extension of the time series of lower stratospheric ClO measurements begun in 1996 at this site, while some of the technical improvements offer the possibility of making additional measurements. We show measurements of ClO and O 3 in both the upper and lower stratosphere near both the fall and spring equinox and document the diurnal variations of these measurements throughout the season. The ground-based measurements are compared with Aura Microwave Limb Sounder (MLS) measurements, which are available twice per day, and with a NASA Goddard 2D model (GSFC2D) simulation. We show that, in agreement with the GSFC2D model diurnal variations, upper stratospheric ClO mixing ratios gradually increase throughout the daylight hours, while in the lower stratospheric austral spring, when heterogeneous chemistry associated with polar stratospheric clouds occurs, daily maximum ClO mixing ratios of near 2 ppbv occur near noon. We also show measurements of stratospheric O 3 , primarily in the upper stratosphere, which, while exhibiting a low bias of ∼15%–20% relative to Aura MLS, show temporal variations in good agreement with MLS.

stratospheric ozone↗

DOE OSTI2025

Hydrogen diffusion induced dislocation transformations in a nickel superalloy

The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.

Banerjee, Tanumoy↗

DOE OSTI2025

Blockage effects in the chemotaxis of diffusiophoretic particles

Transport mechanisms at the micro- and nano-scale play an essential role in regulating intracellular organization. Recent work indicates that directed motion of constituents inside cells can emerge through diffusiophoretic transport, in which colloidal particles move under the influence of chemical gradients. Here, we examine how blockers—passive or actively consuming—reshape those gradients and thereby influence the motion of diffusiophoretic particles. By combining analytical solutions with finite element simulations, we first show that a single blocker can distort a background gradient enough to create or eliminate stagnation points, significantly modifying particle transport. We then introduce a second, explicitly sized blocker at one of these stagnation points and measure how its finite radius alters the diffusiophoretic velocity field for a test particle. Even moderate changes in the second blockers size can cause noticeable shifts in the substrate distribution, highlighting the importance of accounting for explicit particle radii under crowded or consumption-driven conditions. Our findings underscore that subtle geometric variations—such as the radii and positions of two or more blockers—can profoundly affect diffusiophoretic motion, providing a more complete picture of how blocking and crowding phenomena shape intracellular transport.

Song, Zehao [Northwestern Univ., Evanston, IL (Uni↗

NASA NTRS2026

Space Suit Material Compatibility with Space Vehicle Coolant PMS-1.5R

During a survey of 82P on February 11, 2023, a shiny substance was detected on the Progress vehicle. The suspected material was PMS-1.5R, a low volatility silicone oil coolant used in the vehicle. Crew exposure to the coolant was a concern as the low volatility would increase residence time, the time a material will stay on a surface after exposure to vacuum. A review of space suit materials revealed several materials with compatibility concerns that could impact Extravehicular Activity (EVA) operations and safety. To understand the risk, space suit materials were exposed to a simulant and tested. This testing provided the basis for rationale generated to continue with EVA operations for US EVA 86 on April 2, 2023. This testing also served as the basis to assess impacts to ISS EMU hardware due to potential contamination brought inside ISS on Russian space suits during RS EVA 61 on October 25, 2023, following an ISS Russian Multipurpose Lab Module (MLM) radiator leak of the same fluid on October 9, 2023. This paper will discuss the testing performed and analyze test results impacts to EVA operations. Additional work was conducted to determine coolant evaporation rates in space vacuum and demonstrate that no significant unreacted coolant from the MLM leak would remain on ISS surfaces long enough to contaminate the EMU or affect the ISS ECLSS water separator.

Space Suit Materials↗

DOE OSTI2026

Aliovalent gallium dopants remove Ti 3+ defects and improve photocatalytic and photoelectrochemical water oxidation properties of LaTiO 2 N

LaTiO 2 N is a promising semiconductor for the water splitting reaction due to its 2.1 eV band gap and stability against corrosion. However, its solar energy conversion is limited by Ti 3+ recombination defects introduced during ammonolysis. Here we show for the first time that Ti 3+ defects in LaTiO 2 N can be suppressed with incorporation of 2, 5, and 10% aliovalent gallium (Ga 3+ ) dopants during synthesis via the layered La 2 Ti 2 O 7 intermediate. Electron paramagnetic resonance (EPR) spectroscopy on the solid powders confirms a reduction in the Ti 3+ donor density from 2.97 × 10 17 cm −3 for the non-doped material to ∼6.24 × 10 16 cm −3 for 5% Ga-doped LaTiO 2 N. The remaining Ti 3+ defects are concentrated near the LaTiO 2 N surface, according to X-ray photoelectron spectroscopy. The defect reduction shifts the optical absorption edge from 2.02 to 2.09 eV and eliminates a broad absorption band at 1050 nm from the optical absorption spectra. It also removes a 1.0–1.7 eV sub-band gap photovoltage signal from surface photovoltage spectra. This suggests that empty Ti 3+ d-orbitals are located 1.0–1.7 eV above the LaTiO 2 N valence band edge. Removing these recombination states with increasing Ga 3+ content enhances the photoconversion efficiency of LaTiO 2 N during water oxidation. The optimized 2 wt% CoO x -loaded 5% Ga-doped LaTi O2 N material has a 16% AQE (400 nm) for O 2 production from aqueous silver nitrate solution and a ∼2.1 mA cm −2 water oxidation photocurrent at 1.23 V under 100 mW cm −2 Xe arc lamp illumination. The water oxidation photocurrent is stable during a 50 min test, and the Faraday efficiency for O 2 generation is 97%, confirming short-term corrosion stability of LaTiO 2 N. Altogether, these results provide a better understanding of the distribution, concentration, and impact of Ti 3+ defects on the optical, photovoltage, and photoelectrochemical properties of LaTiO 2 N. In combination with other defect control strategies, aliovalent Ga 3+ doping can help bring the solar energy conversion efficiency of LaTiO 2 N closer to the theoretical limit.

Wang, Li [University of California, Davis, CA (Uni↗

NASA NTRSDate not supplied

Under Pressure: The Artemis I Heatshield Char Loss Investigation and Artemis II’s Successful Entry

Following the successful Artemis I skip reentry on December 11, 2022, unexpected char liberation from the Orion heat- shield prompted formation of an Anomaly Response Team to determine root cause and establish flight rationale and corrective actions for subsequent missions. Through a comprehensive investigation including detailed hardware analysis, modeling & simulation, and ground testing, the team determined that the low permeability Avcoat experienced extreme internal gas pressure buildup during the skip entry that could not adequately outgas, leading to crack formation and char liberation. Key discoveries included significant performance differences between permeable and impermeable heatshield regions and successful replication of the anomaly through ground testing. Based on extensive ground testing and analysis, Artemis II flew a modified trajectory without the skip entry to minimize crack-inducing conditions, and successfully splashed down on April 10, 2026 with significantly reduced char loss. For Artemis III and beyond, a corrective action was implemented to produce a more permeable version of Avcoat that will substantially reduce internal pressure accumulation during entry.

Artemis II↗