Results for “interface” — Page 10

NASA NTRS2026

In-suit CO2 Washout Test System (ICWTS) for CO2 Washout Verification in Spacesuits

Since the time of Mercury, Gemini, and Apollo, NASA has been performing CO 2 washout verification of spacesuits with Human in the Loop (HITL) test methods. Classically, the only instrumentation both with the accuracy and response time necessary was that of external mass spectrometers or medical gas analyzers fed by a long capillary line from the oro-nasal region within the suit. The helmet CO 2 washout configuration including the challenges posed by variation of a suited human subject frequently created difficulty in capturing adequate breath by breath data. For example, a nasal cannula could be worn with reasonable comfort however it posed the following challenges: (1) impeded the test subject’s ability to do a proper Valsalva maneuver; (2) frequently provided a corrupted waveform with relative movement; (3) precluded the ability to evaluate the Flow Weighted Average (FWA) at subject interface. A mouthpiece could be used in lieu of a cannula but posed challenges as well: (1) created potential disturbances of the flow field; (2) precluded the test subject from speaking during usage; and (3) presented comfort issues limiting the duration of test points. These challenges made it impractical to use a mouthpiece for anything other than short lab ambient environment tests. Technology development and NASA investment have afforded new capabilities to address some of these measurements providing improved data collection and are implemented in the In-suit CO 2 Washout Test System (ICWTS) which provides suit inlet/outlet pressure, temperature, relative humidity, partial pressure of oxygen, partial pressure of CO 2 , and flow measurement coupled with the acquisition of the inspired PPCO 2 including the ability for FWA measurement. This test system, coupled with use of the In-suit Respiration Mannequin Assembly (IRMA) and Computational Fluid Dynamics (CFD) combine to provide a full picture of the in-suit oro-nasal flow field and effectiveness of CO 2 washout in a spacesuit design.

Colin Campbell↗

NASA NTRS2026

Spacecraft Water Impurity Monitor, a System for Water Quality Analysis on Exploration Missions Beyond Low Earth Orbit

Exploration missions beyond low-earth-orbit (LEO) will require advanced instrumentation to monitor water quality. Traveling beyond LEO means the transfer of water samples to an Earth-based laboratory for detailed analysis is not feasible. Detailed analysis of water composition during exploration is still necessary, because having the capability to determine the specific organic chemical causing a change in total organic carbon (TOC) or the specific metal or ionic species causing a change in conductivity has the potential to inform the crew health and system management decisions. On a new vehicle such as a lunar or Mars surface habitat or a Mars transit vehicle, finding “new” impurities not seen on ISS should be expected. The key is to identify the impurity so the correct action can be taken. On ISS we can measure TOC, conductivity, and other physical properties but do not have the capability for detailed analysis using vehicle instrumentation. This is acceptable because ISS can send samples down to Earth for further analysis and obtain the detailed composition. The Spacecraft Water Impurity Monitor (SWIM) will provide detailed water quality analysis for missions in which sample down mass is not available. SWIM is a system comprising organic and inorganic analysis modules. For organic chemicals, a gas chromatograph mass spectrometer (GCMS) detects and identifies organic impurities. For inorganic species, a capillary electrophoresis capacitively coupled contactless conductivity detection (CE-C4D) system as well as ion specific electrodes detect and identify metal ions and other inorganic salts / acids. The SWIM technology demonstration project has completed a System Requirements Review (SRR) to finalize detection requirements and is currently working to refine vehicle interface requirements for a future technology demonstration. The project also has begun preliminary flight design activities for the core analyzers in the instrument suite.

Water Monitoring↗

NASA NTRS2026

In-suit CO 2 Washout Test System (ICWTS) for CO 2 Washout Verification in Spacesuits

Since the time of Mercury, Gemini, and Apollo, NASA has been performing CO 2 washout verification of spacesuits with Human in the Loop (HITL) test methods. Classically, the only instrumentation both with the accuracy and response time necessary was that of external mass spectrometers or medical gas analyzers fed by a long capillary line from the oro-nasal region within the suit. The helmet CO 2 washout configuration including the challenges posed by variation of a suited human subject frequently created difficulty in capturing adequate breath by breath data. For example, a nasal cannula could be worn with reasonable comfort however it posed the following challenges: (1) impeded the test subject’s ability to do a proper Valsalva maneuver; (2) frequently provided a corrupted waveform with relative movement; (3) precluded the ability to evaluate the Flow Weighted Average (FWA) at subject interface. A mouthpiece could be used in lieu of a cannula but posed challenges as well: (1) created potential disturbances of the flow field; (2) precluded the test subject from speaking during usage; and (3) presented comfort issues limiting the duration of test points. These challenges made it impractical to use a mouthpiece for anything other than short lab ambient environment tests. Technology development and NASA investment have afforded new capabilities to address some of these measurements providing improved data collection and are implemented in the In-suit CO 2 Washout Test System (ICWTS) which provides suit inlet/outlet pressure, temperature, relative humidity, partial pressure of oxygen, partial pressure of CO 2 , and flow measurement coupled with the acquisition of the inspired PPCO 2 including the ability for FWA measurement. This test system, coupled with use of the In-suit Respiration Mannequin Assembly (IRMA) and Computational Fluid Dynamics (CFD) combine to provide a full picture of the in-suit oro-nasal flow field and effectiveness of CO 2 washout in a spacesuit design.

Colin Campbell↗

NASA NTRS2026

Improvement of Odor Control for the UWMS Hard-Sided Fecal Canister and the Alternate Fecal Canister

On longer range exploration missions, the mass and volume of critical hardware and consumables required to support crew will pose a big stowage challenge. This includes the hardware for the collection and storage of human metabolic solid waste. The amount of stowage needed for this hardware both before (empty) and after (full) use will be a significant burden on the overall spacecraft habitable volume, layout, and design. To help with this challenge, the National Aeronautics and Space Administration (NASA) Mars Campaign Office (MCO) Logistics Reduction (LR) Portfolio has developed a collapsible canister for the collection and containment of fecal deposits. The Alternate Fecal Canister (AFC) is a collapsible alternative to the exploration toilet Hard-sided Fecal Canister (HFC). The AFC in its empty state has a volumetric benefit to smaller vehicles on longer missions. The current designs for HFC and AFC were tested with human fecal material for odor containment at White Sands Test Facility (WSTF) where the tests on both were unsuccessful. The source of the lack of containment was isolated to a gasket used on both HFC and AFC. The gasket used was found to be open cell in design. This paper provides a summary of the materials selection and testing process to identify a replacement gasket material with the intention to replace the gaskets on both existing units as well as incorporate it into the designs going forward for future builds for exploration. Details will be provided on the design of the canisters interface with the odor bacteria lid which led to the selection of the thickness of the desired replacement. Finally, the paper will provide an update on the testing in advance of a return to WSTF for final testing and detail plans to complete testing and perform a demonstration on ISS with UWMS.

ECLSS↗

NASA NTRS2026

Spacecraft Water Impurity Monitor, a System for Water Quality Analysis on Exploration Missions Beyond Low Earth Orbit

Exploration missions beyond low-earth-orbit (LEO) will require advanced instrumentation to monitor water quality. Traveling beyond LEO means the transfer of water samples to an Earth-based laboratory for detailed analysis is not feasible. Detailed analysis of water composition during exploration is still necessary, because having the capability to determine the specific organic chemical causing a change in total organic carbon (TOC) or the specific metal or ionic species causing a change in conductivity has the potential to inform the crew health and system management decisions. On a new vehicle such as a lunar or Mars surface habitat or a Mars transit vehicle, finding “new” impurities not seen on ISS should be expected. The key is to identify the impurity so the correct action can be taken. On ISS we can measure TOC, conductivity, and other physical properties but do not have the capability for detailed analysis using vehicle instrumentation. This is acceptable because ISS can send samples down to Earth for further analysis and obtain the detailed composition. The Spacecraft Water Impurity Monitor (SWIM) will provide detailed water quality analysis for missions in which sample down mass is not available. SWIM is a system comprising organic and inorganic analysis modules. For organic chemicals, a gas chromatograph mass spectrometer (GCMS) detects and identifies organic impurities. For inorganic species, a capillary electrophoresis capacitively coupled contactless conductivity detection (CE-C4D) system as well as ion specific electrodes detect and identify metal ions and other inorganic salts / acids. The SWIM technology demonstration project has completed a System Requirements Review (SRR) to finalize detection requirements and is currently working to refine vehicle interface requirements for a future technology demonstration. The project also has begun preliminary flight design activities for the core analyzers in the instrument suite.

Water Monitoring↗

DOE OSTI2023

A Self‐Healing System for Polydicyclopentadiene Thermosets

Self-healing offers promise for addressing structural failures, increasing lifespan, and improving durability in polymeric materials. Implementing self-healing in thermoset polymers faces significant manufacturing challenges, especially due to the elevated temperature requirements of thermoset processing. To introduce self-healing into structural thermosets, the self-healing system must be thermally stable and compatible with the thermoset chemistry. This article demonstrates a self-healing microcapsule-based system stable to frontal polymerization (FP), a rapid and energy-efficient manufacturing process with a self-propagating exothermic reaction (≈200 °C). A thermally latent Grubbs-type complex bearing two N-heterocyclic carbene ligands addresses limitations in conventional G2-based self-healing approaches. Under FP's elevated temperatures, the catalyst remains dormant until activated by a Cu(I) co-reagent, ensuring efficient polymerization of the dicyclopentadiene (DCPD) upon damage to the polyDCPD matrix. The two-part microcapsule system consists of one capsule containing the thermally latent Grubbs-type catalyst dissolved in the solvent, and another capsule containing a Cu(I) coagent blended with liquid DCPD monomer. Using the same chemistry for both matrix fabrication and healing results in strong interfaces as demonstrated by lap-shear tests. In an optimized system, the self-healing system restores the mechanical properties of the tough polyDCPD thermoset. Self-healing efficiencies greater than 90% via tapered double cantilever beam tests are observed.

36 MATERIALS SCIENCE↗

NASA NTRS2026

A Modular Conjugate Heat Transfer Optimization Framework for Thermal Management of Electric Aircraft

Conjugate heat transfer (CHT) analysis and optimization is a powerful method for improving thermal management, as it simultaneously resolves the temperature distribution in both fluid and solid domains. This paper presents a modular, discrete adjoint-based CHT optimization capability integrated within the OpenMDAO/MPhys framework. A unique feature of the proposed framework is its flexibility to extend to multidisciplinary optimization, including aero-structural-thermal applications. The fluid domain is modeled using a finite-volume Computational Fluid Dynamics (CFD) solver, and the solid domain with a conduction heat transfer solver. A mixed Neumann-Dirichlet boundary condition is developed to enable full submersion of the solid geometry within the fluid domain, while ensuring consistent temperature and heat flux coupling at the CHT interface. Gradient-based optimization is performed; the gradients are efficiently computed using the discrete adjoint solvers implemented in DAFoam. To demonstrate the method, this paper considers two cases related to electric aircraft thermal management: a U-bend heat exchanger and an actively cooled battery pack. The U-bend case aims to minimize pressure loss while maximizing heat flux by changing the pipe geometry. The optimized design reduces pressure loss by 52.7% and increases total heat flux by 2.3%. In the battery pack case, a 3-by-3 cell configuration is cooled by ambient airflow, with constant heat generation prescribed in the cells. The battery casing shape serves as the design variable, and the objective function is a weighted sum of pressure loss and pack weight, subject to a maximum temperature constraint. The optimized design achieves a 44.6% reduction in pressure loss and a 1.5% reduction in weight, while satisfying the thermal constraint. To ensure the reliability of the optimized designs, this study validates coarse-mesh, steady-state predictions against fine-mesh unsteady simulations, demonstrating consistency within acceptable errors. This work demonstrates the potential of the developed framework to enable rapid, high-fidelity design of thermal management systems for electric aircraft.

heat transfer↗

DOE OSTI2026

Optical transparency of LiF (100) shock compressed to ∼360 GPa

High-purity [100] lithium fluoride (LiF) is the most widely used optical window in dynamic compression experiments due to its wide bandgap and well-characterized mechanical response. Recent plate-impact experiments established the [100] LiF Hugoniot to ∼230 GPa and demonstrated shock-induced melting onset at 182 GPa with complete melting by 195 GPa; theoretical models predict LiF optical transparency to nearly 900 GPa. To experimentally examine the optical transparency of [100] LiF at higher pressures and in the liquid state, laser-driven shock experiments were performed at peak stresses ranging from 223 to 363 GPa. Optical response was examined by measuring the particle velocity histories at the Kapton/LiF interface using laser interferometry at 532 and 1550 nm wavelengths; in-material particle velocities were obtained using established refractive-index corrections. Continuous photonic Doppler velocimetry fringes were observed across the entire stress range, demonstrating that LiF remains transparent to 1550 nm light throughout the multi-megabar regime investigated. At 532 nm, fringe visibility depended on the reflector coating: aluminum mirrors provided signals to ∼235 GPa, while gold mirrors extended this limit to 270.5 GPa, indicating that the shorter-wavelength response is likely sensitive to experimental configuration rather than to the loss of LiF transparency. Continued optical transparency to at least 360 GPa indicates that shock-melted LiF does not display bandgap closure over the stress range explored. Furthermore, these results provide direct experimental constraints on the high-pressure optical response and establish LiF (100) as a robust optical window material for laser-driven dynamic compression experiments approaching 400 GPa.

Renganathan, P. [Argonne National Laboratory (ANL)↗

DOE OSTI2026

Elucidating the impact of stress states on grain boundary passivation in Ni-5Cr using the Rhines pack method

The oxidation behavior of a Ni–5Cr (at.%) alloy was evaluated at 420 ° C using the Rhines pack method and simultaneous tensile and compressive stress states via a miniature four-point bending fixture. At this moderate temperature, grain boundaries dominate mass transport and the resulting oxidation response. Oxidation produced approximately 1μ⁢m-wide protective Cr 2 O 3 films capping some grain boundaries and penetrative, intergranular Cr-rich oxides at other grain boundaries. Externally applied tensile and compressive stress during oxidation increased the prevalence of Cr 2 O 3 cap formation compared to no applied stress, with tensile stress resulting in more Cr 2 O 3 caps than compressive stress. The observed oxide cap morphology was similar across all test conditions. Regions under compressive stress showed an order of magnitude greater Cr depletion depth along the grain boundary. Chromium nitrides (CrN), likely from N contamination of the Rhines pack cell, were observed both at the oxide–metal interface and intergranularly within the alloy. Collectively these results demonstrate that applied stress promotes localized protective oxide cap formation over grain boundaries, with compressive stress additionally promoting deeper Cr depletion. Furthermore the experimental approach helped separate out the effects of stress on local oxide formation and grain boundary passivation.

4 point bend↗

NASA NTRS2026

Petermann Glacier on the Brink: Progress, Challenges and Insights

Petermann Glacier, the largest marine-terminating glacier in northern Greenland based on catchment area and ice discharge, plays a key role in regulating ice discharge from the Greenland Ice Sheet into the Arctic Ocean. With an upstream catchment connected to the ice sheet interior via a deep subglacial canyon, its future stability has major implications for sea level rise. In this review, we synthesize recent advances in understanding Petermann’s dynamics across three critical interfaces: the ice–ocean, ice–atmosphere, and ice–bed boundaries. At the surface, observations show that reanalysis products underestimate air temperatures and melt, while regional climate models diverge significantly in their estimates of surface mass balance, underscoring the need for improved in situ data and models. At the ocean boundary, enhanced basal melting driven by both subglacial runoff and Atlantic water intrusions is identified as the dominant driver of recent mass loss of Petermann Glacier, with continued warming posing a serious threat to the stability of the floating tongue. At the bed, new geophysical synthesis reveals complex geology, likely spatial variability in geothermal heat flux, and the influence of the megacanyon on seasonal hydrology and velocity fluctuations. Petermann’s mass balance has been negative in recent decades without corresponding flow acceleration. However, the glacier has undergone significant calving events, and the current rifting that began in September 2025 highlights its vulnerability. This upcoming calving event underscores the timeliness of this review, as it will put Petermann Glacier’s terminus at its most retreated position since records began in 1923. The anticipated retreat of the ice tongue also reduces buttressing and brings the terminus closer to the grounding zone, and modeling studies suggest that calving within 12 km of the grounding zone could potentially trigger dynamic retreat, accelerating ice discharge, and a doubling of flow speeds. We conclude that improved observations, sustained monitoring of oceanographic and atmospheric properties, and high-resolution modeling are critical to constraining projections of Petermann Glacier’s future and its role in the stability of the Greenland Ice Sheet.

Dominik Fahrner↗

DOE OSTI2026

Photovoltage behaviour of p-Sb 2 S 3 photocathodes for hydrogen evolution: effect of n-In 2 S 3 passivation layers

The 1.76 eV band gap of antimony(iii) sulphide (Sb 2 S 3 ) makes this semiconductor material a promising light absorber for photoelectrochemical water splitting, but scalable fabrication approaches to efficient devices are still lacking. Here we show that compact Sb 2 S 3 films on FTO can be obtained by electrochemical growth from aqueous colloidal sulphur and antimony trichloride solutions, followed by mild annealing. These films can be converted into hydrogen evolution photocathodes after coating with In 2 S 3 passivation layers and the addition of Pt proton reduction co-catalysts. For the first time, vibrating Kelvin probe surface photovoltage (VKP-SPV) spectroscopy is used to observe the carrier dynamics in such photoelectrodes. While the bare Sb 2 S 3 films suffer from high surface recombination rates and poor electron extraction, the In 2 S 3 overlayer is found to raise the photovoltage and cathodic photocurrent density, due to passivation of surface defects and formation of a p–n heterojunction. In thick In 2 S 3 films, these benefits are offset by shading and slow electron transfer. Also, we find that O 2 strongly affects the band bending in the Sb 2 S 3 –air and In 2 S 3 –air junctions and their photovoltage. The optimised devices evolve H 2 at 77.5% Faradaic efficiency and with 0.084% applied bias photon-to-current efficiency (ABPE) at 0.12 V vs. RHE. The low ABPE value is attributed to Sb 2 S 3 sub-bandgap defects visible in SPV spectra, the random orientation of Sb 2 S 3 crystallites in the films, which inhibits charge transport, the absence of crystal facets of Sb 2 S 3 , and a detrimental Schottky junction at the FTO|Sb 2 S 3 interface.

de Araújo, Moisés A. [University of California, Da↗

DOE OSTI2026

Visualizing Millisecond Atomic Dynamics of Nanocrystals in Liquid

Atomic structures of nanomaterials are inherently dynamic and continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials decrease. Despite advances in analytical methods, it remains challenging to capture the structural dynamics of nanomaterials in reactive environments with both atomic spatial resolution and commensurate temporal resolution. Here, in this study, we directly visualize atomic-scale dynamics of gold (Au) nanocrystals in reactive liquid environments with millisecond-speed liquid-cell electron microscopy (EM) and deep-learning denoising. We uncover reversible fluctuations in the local crystallinity of Au nanocrystals dependent on the surrounding chemical environment. These transient fluctuations, driven by interactions at nanocrystal–liquid interfaces, critically influence the dissolution kinetics and grain boundary relaxation. By overcoming the spatiotemporal limitations in conventional liquid-cell EM, our findings provide insights into how transient nanoscale structures dictate the stability and reactivity of nanomaterials.

Kang, Sungsu [University of Chicago, IL (United St↗

NASA NTRSDate not supplied

Biocybernetic Closed-Loop System for Mitigating Hazardous States of Awareness

The past century of passenger flight has seen continuous improvement in aviation safety by the aerospace industry. However, while commercial aviation accident rates have continued to decline, human error-related incident and accident rates remain remarkably constant across all types of aviation (Shappell, et al., 2007). Unfortunately, this level of human error is unacceptable when considering projections for increased traffic volume (FAA, 2009), and is likely to yield more incidents and accidents unless a more complete understanding of operator error is achieved and remediations are implemented. One area of interest highlighted by researchers is Hazardous States of Awareness (HSAs) that can result from deficiencies in the design and inappropriate use of human-machine interfaces. Identifying and mitigating HSAs is critical for reducing operator errors. One promising approach uses psychophysiological measures which enable automated systems to adapt to the operator?s state and modify modes of operation to support optimal human performance (Scerbo, 2007). This paper will survey previous research and describe future directions for the application of psychophysiological measures of operators derived from cortical and autonomic assessment to perform real-time adaptive modulation of human-automation task mode mixes. The authors will present a summary of previous work done at NASA LaRC and Old Dominion University using a Psychophysiologically Adaptive System (PAS) in which the level of automation of the NASA Multi-Attribute Task Battery was modulated based on Engagement Indices derived from the users? electroencephalogram (Pope, Bogart, & Bartolome, 1995; for review see, Scerbo, Freeman, & Mikulka, 2003). Future theoretical and methodological directions for this type of closed-loop research will be discussed. Specifically, the capacity for this type of PAS to maintain effective operator state and to enable validation of candidate physiological indices will be described. Consideration will also be given to critical system characteristics (e.g., engagement indices, methods for invoking changes among system states, individual differences among users, etc.) that have been or still need to be studied. The potential of the PAS approach for interactive system design and prototyping will also be described. Examples of adaptive automation flight deck concepts in recent experiments will be highlighted and discussed.

Chad L Stephens↗

DOE OSTI2024

Energy conversion and transport in molecular-scale junctions

Molecular-scale junctions (MSJs) have been considered the ideal testbed for probing physical and chemical processes at the molecular scale. Due to nanometric confinement, charge and energy transport in MSJs are governed by quantum mechanically dictated energy profiles, which can be tuned chemically or physically with atomic precision, offering rich possibilities beyond conventional semiconductor devices. While charge transport in MSJs has been extensively studied over the past two decades, understanding energy conversion and transport in MSJs has only become experimentally attainable in recent years. As demonstrated recently, by tuning the quantum interplay between the electrodes, the molecular core, and the contact interfaces, energy processes can be manipulated to achieve desired functionalities, opening new avenues for molecular electronics, energy harvesting, and sensing applications. This Review provides a comprehensive overview and critical analysis of various forms of energy conversion and transport processes in MSJs and their associated applications. We elaborate on energy-related processes mediated by the interaction between the core molecular structure in MSJs and different external stimuli, such as light, heat, electric field, magnetic field, force, and other environmental cues. Key topics covered include photovoltaics, electroluminescence, thermoelectricity, heat conduction, catalysis, spin-mediated phenomena, and vibrational effects. Furthermore, the review concludes with a discussion of existing challenges and future opportunities, aiming to facilitate in-depth future investigation of promising experimental platforms, molecular design principles, control strategies, and new application scenarios.

Charge transport↗

NASA NTRS2016

NASA Alternative Orion Small Cell Battery Design Support

The NASA Orion Crew Module Reference Design was produced to address large scale thermal runaway (TR) hazard with specific safety controls for the Orion Spacecraft. The design presented provides the description of a full scale battery design reference for implementation as a drop in replacement to meet all spacecraft energy requirements with compatible 120 Vdc electrical and mechanical interface using small cell technology (18650) packaging. The 32V SuperBrick incorporates unique support features and an electrical bus bar arrangement that allows cells negative can insertion into heat sink that is compressively coupled to the battery enclosure to promote good thermal management. The housing design also provides an internal flame suppression "filter tray" and positive venting path internal to the enclosure to allow hot effluent ejecta to escape in the event of single cell TR. Virtual cells (14P Banks) that are supported to provide cell spacing with interstitial materials to prevent side can failures that can produce cell to cell TR propagation. These features were successfully test in four separate TR run with the full scale DTA1 test article in February 2016. Successfully Completed Test Objectives - Four separate TR test runs with Full-Scale DTA1 housing with Two SuperBricks, Two SuperBrick Emulators All Tests resulted in "clean" gas with less than 6 C rise at Battery vent All Tests resulted in less than 2 C temperature rise on cold-plate outlet All Tests resulted in less than 6 psi pressure rise in the battery housing Test Run 1 -One neighbor cell TR, highest remaining neighbor 139 C. Ejecta shorted to bus caused prolonged additional heating, One shorted cell did experience TR after 12 minutes, remaining cells had adequate thermal margin Test Run 2 - No cell to cell propagation, highest neighbor cell 112 C; Test Run 3 - No cell to cell propagation, highest neighbor cell 96 C; Test Run 4 - No cell to cell propagation, highest neighbor cell 101 C; Primary TR testing and analysis were completed and reviewed for endorsement by NASA Engineering and Safety Center team members. All Key Test Objectives were met and the small cell design alternative was demonstrated and selected to be a feasible drop in replacement for the MPCV Orion CM Battery for EM2 mission.

Haynes, Chuck↗

DOE OSTI2026

Enhancing NO Reduction by CO Over NiO/CeO 2 Catalyst by Optimizing the Metal Oxide–Support Interaction

Noble metal catalysts are widely used in three-way catalysts (TWCs) due to their high efficiency, but their scarcity and high cost drive the need for effective, low-cost alternatives. Here, in this work, a series of NiO/CeO 2 catalysts were engineered by modulating the OH content and crystallite size of the CeO 2 support. This approach yielded Ni species ranging from isolated single atoms to small clusters and larger aggregates, with varied NiO/CeO 2 interaction strengths. Evaluation of their performance in NO reduction by CO, CO oxidation, and the water–gas shift reaction revealed that the NiO/CeO 2 -300 catalyst, featuring small CeO 2 crystallites and highly dispersed NiO clusters, delivered superior activity for NO reduction and CO oxidation. It was demonstrated that small NiO clusters, due to their efficient CO adsorption and activation, were more active than Ni single atoms. Furthermore, the presence of water was found to influence the catalyst stability, with NiO clusters less stable than single atoms likely due to the hydroxylation effect leading to the formation of Ni(OH) 2 . Oxygen storage capacity measurements revealed that performance was governed by a combination of CeO 2 crystallite size and the abundance of NiO/CeO 2 interfaces. These findings demonstrated that the catalytic performance of Ni/CeO 2 systems could be maximized by optimizing the Ni nanostructure and its interaction with CeO 2 support, positioning them as a promising, multifunctional nonprecious alternative for three-way catalysis application.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Cobalt-free and high-rate stable 5V lithium nickel manganese oxide spinel cathodes enabled via surface oxygen vacancies

Spinel LiNi 0.5 Mn 1.5 O 4 offers both the high-rate, low-cost and safety advantages of LiFePO 4 and the high energy density of LiNiₓMnᵧCo₁₋ₓ₋ᵧO₂ and LiNiₓCoᵧAlzO₂ cathodes. However, the large operating voltage of these materials induces electrolyte oxidation, which degrades the interface and drives Mn dissolution. These reactions are further exacerbated at high rates due to temperature rise. In this study, we discover that ammoniacal treatment followed by annealing introduces a high density of oxygen vacancies in the “near-surface region” of LiNi 0.5 Mn 1.5 O 4 particles. These vacancies release electrons changing the oxidation state of Mn and suppressing its tendency to oxidize the electrolyte. Further, these vacancies enhance the electrode’s electronic conductivity (by ∼3-fold) and Li + diffusivity (by ∼2-fold) greatly improving charge transport, especially when operated at high rates. This results in an across-the-board improvement in self-discharge, specific capacity, energy density, rate capability, coulombic efficiency and cycling stability. When cycled at ∼200 mA g −1 , the capacity fade averaged over 3000 cycles for the surface vacancy-enriched material is ∼0.0167% per cycle compared to an order of magnitude higher fade rate for the baseline material. In conclusion, these findings reveal the potential of targeted surface oxygen vacancy doping to develop cobalt-free and high energy density cathodes that tolerate fast charging and deliver improved cycle life.

Cobalt-free cathodes↗

DOE OSTI2025

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗