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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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297 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Ammonolysis with N 2 -diluted NH 3 suppresses Ta( IV ) defects in BaTaO 2 N and enhances photocatalytic water oxidation

BaTaO 2 N stands out among oxynitride photocatalysts because of its ability to capture visible light and to drive the photoelectrochemical water oxidation reaction. However, its solar energy conversion performance is limited by electron–hole recombination at Ta( IV ) defects in the material. These defects are formed by overreduction of the Ta(v) oxide precursor by excess ammonia under the high temperature conditions during ammonolysis. Here we show for the first time that Ta( IV ) defect concentrations can be lowered by conducting the ammonolysis reaction in mixed NH 3 /N 2 gas. The obtained BaTaO 2 N samples crystallize in the cubic CaTiO 3 structure type and form 200–300 nm faceted nanocrystals, based on X-ray diffraction, scanning electron microscopy, and HRTEM. Electron paramagnetic resonance spectra observe the Ta( IV ) defects at g = 1.999 and confirm an 11-fold reduction for the product synthesized in mixed (0.13 : 1.0 vol) NH 3 /N 2 gas, equivalent to 1.14 × 10 16 cm −3 Ta( IV ) ions. This optimized BaTaO 2 N has nearly twice the photocatalytic oxygen evolution activity (AQE of 6.78% at 400 nm) of a reference material made with 1.0 atm ammonia and 78% higher photoelectrochemical water oxidation photocurrent (0.9 mA cm −2 at 1.23 V vs. RHE) under simulated sunlight. According to X-ray photoelectron spectroscopy, remaining Ta( IV ) defects are concentrated in the surface region of the BaTaO 2 N particles, where >50% of all Ta ions are found in the +4 oxidation state. This surface Ta( IV ) population can be directly observed in Vibrating Kelvin Probe Surface Photovoltage Spectra (VK-SPV) via its 1.2–1.4 eV photovoltage onset. Here, it suggests that the surface Ta( IV ) ions contribute empty d-states 0.5–0.7 eV below the BaTaO 2 N conduction band edge. These findings highlight how the energetics and concentrations of Ta( IV ) defects influence the photoelectrochemical water oxidation ability of BaTaO 2 N. Additionally, the work establishes ammonolysis with diluted NH 3 as a new tool to minimize defects in BaTaO 2 N and to raise its solar energy conversion efficiency toward its theoretical limit. Because of its simplicity, the reduced ammonia pressure strategy will likely be applicable to other oxynitrides, which generally suffer from overreduction problems during ammonolysis.

Salmanion, Mahya [University of California, Davis,↗
DOE OSTI2026

Imaging of a van der Waals spin-orbit torque system using spin ensembles in hBN

Recently, optically active spin defects embedded in two-dimensional (2D) van der Waals (vdW) crystals have emerged as a transformative quantum sensing platform to explore cutting-edge materials science. Taking advantage of excellent solid-state integrability, this new class of spin defects can be readily arranged in nanoscale proximity to target materials, showing great promise for realizing in-situ quantum sensing of microscopic spin and charge behaviors in vdW heterostructures. Here we report hexagonal boron nitride-based quantum imaging of field-free deterministic magnetic switching and electric current distributions in an all-vdW spin-orbit torque (SOT) system. By visualizing variations of nanoscale magnetic stray field profile of room-temperature 2D magnet Fe 3 GaTe 2 under different SOT conditions, we show how the magnetic switching evolves from deterministic to stochastic behavior due to the interplay between spin orientations, anisotropy and Joule heating. Micromagnetic simulations rationalize our results well, revealing the role of field-like SOT in inhibiting thermal fluctuation driven stochastic switching and chaotic multi-domain competition. This understanding, which is otherwise difficult to access by conventional transport measurements, offers valuable insights into material design, testing, and performance evaluation of next-generation vdW spintronic devices.

Imaging techniques↗
DOE OSTI2025

Synthesis‐Related Nanoscale Defects in Mo‐Based Janus Monolayers Revealed by Cross‐Correlated AFM and TERS Imaging

2D Janus transition metal dichalcogenides (TMDs) are promising candidates for various applications including non-linear optics, energy harvesting, and catalysis. These materials are usually synthesized via chemical conversion of pristine TMDs. Nanometer-scale characterization of the obtained Janus materials’ morphology and local composition is crucial for both the synthesis optimization and the future device applications. In this work, we present the results of cross-correlated atomic force microscopy (AFM) and tip-enhanced Raman spectroscopy (TERS) study of Janus monolayers synthesized by the hydrogen plasma-assisted chemical conversion of MoSe 2 and MoS 2 . We demonstrate that the choice of both the growth substrate and the starting TMD influences the residual strain, thereby shaping the nanoscale morphology of the resulting Janus material. Furthermore, by employing TERS imaging, we show the presence of nanoscale islands (≈20 nm across) of MoSe 2 - ${\mathrm{Mo}}_{{\mathrm{Se}}}^{\mathrm{S}}$ (MoS 2 -${\mathrm{Mo}}_{\mathrm{S}}^{{\mathrm{Se}}}$) vertical heterostructures originating from the bilayer nanoislands in the precursor monolayer crystals. The understanding of the origins of nanoscale defects in Janus TMDs revealed in this study can help with further optimization of the Janus conversion process towards uniform and wrinkle-/crack-free Janus materials. Moreover, this work shows that cross-correlated AFM and TERS imaging is a powerful and accessible method for studying nanoscale composition and defects in Janus TMD monolayers.

2D materials↗
NASA NTRSDate not supplied

Engineering the Interface: Advanced Surface Technologies for Lunar Dust Management and Equipment Longevity

Through the Artemis program, NASA intends to develop a sustainable human foothold on the Moon, ultimately paving the way for crewed exploration of Mars. The Moon's hostile environment poses numerous obstacles, including exposure to radiation, temperature extremes, micrometeoroid threats, and particularly the persistent problem of lunar dust. Lunar dust impacts nearly every aspect of surface operations through adhesion and abrasion mechanisms, with contamination from anthropogenic activities (landing, rovers) far outweighing natural phenomena. Multiple adhesion pathways contribute to surface contamination in the lunar environment, including van der Waals forces, electrostatic forces, chemical reaction, and magnetic forces from elemental iron deposits. Sharp asperities from micrometeoroid bombardment and atmospheric absence increase interaction potential and enable mechanical interlocking. Low cohesion between dust particles exacerbates these challenges, as minimal interaction potential between dust and nearby surfaces overcomes particle cohesion, causing contamination. Lunar dust adhesion mitigation technologies can be categorized as either active, requiring external energy, or passive, relying on intrinsic material properties. Ultrasonic and electrodynamic technologies have been developed to the highest technology readiness level for active approaches. Passive strategies primarily focus on surface chemistry and topography modifications. At NASA Langley Research Center, approaches include surface migration agents to reduce surface energy, topographical modification using laser ablation patterning, and tailored surface conductivity to reduce intrinsic adhesion force. Performance has been evaluated using custom-built ultrasonic and centrifuge instruments. Plume-surface interactions from lunar landers can propel micrometer-sized particles at velocities up to 1000 m s-1.8 These particles pose risks to landers, habitats and infrastructure, leading to erosion, degradation, and reduced component lifespan. A panel recovered from Surveyor III was determined to have been severely abraded because of lunar dust displaced from the Apollo 12 lunar module that landed 160 m away. The performance of metallic surfaces has been evaluated via high velocity single particle impact using the laser-induced project impact test (LIPIT) facility at the University of Utah. Peridynamics modeling, a form of continuum mechanics that uses a nonlocal approach enabling greater simulation capabilities of crack initiation and fracture, has also been utilized to gain greater insight into material response during impact events. Lunar dust contamination challenges extend to power generation systems and moving equipment. Cables, rotation stages, and other mechanisms may experience limited range of motion and reduced lifetime due to dust infiltration. NASA Langley Research Center has evaluated traditional aerospace alloys, softgoods, wear resistant ceramics, and several polymer and polymer composite materials. Test methods have included traditional techniques like Taber abrasion testing, as well as designed test configurations developed in the DUSTE (dust, ultraviolet radiation, and space thermal environmental) chamber that reproduce mechanism functions in operational environment. Beyond laboratory experiments, several flight experiments have been conducted. Materials were exposed to the low Earth orbit environment on the Materials International Space Station Experiment (MISSE) and to the lunar surface environment through the Aegis Aerospace Regolith Adherence Characterization (RAC) payload and the Honeybee Robotics PlanetVac payload. Determining lunar dust's impact on surface exploration and habitation requires comprehensive experimental and computational capabilities combined with lessons learned from initial lunar activities. Identifying the greatest environmental challenges and developing mitigation technologies provides the clearest path toward successfully, expeditiously, and efficaciously completing NASA's mission. This presentation will discuss ongoing efforts at NASA Langley Research Center and collaborator contributions to these critical objectives.

Surface Engineering↗
DOE OSTI2025

De Novo Design of High‐Affinity Miniprotein Binders Targeting Francisella Tularensis Virulence Factor

Abstract Francisella tularensis poses considerable public health risk due to its high infectivity and potential for bioterrorism. Francisella‐like lipoprotein (Flpp3), a key virulence factor unique to Francisella, plays critical roles in infection and immune evasion, making it a promising target for therapeutic development. However, the lack of well‐defined binding pockets and structural information on native interactions has hindered structure‐guided ligand discovery against Flpp3. Here, we used a combination of physics‐based and deep‐learning methods to design high‐affinity miniprotein binders targeting two distinct sites on Flpp3. We identified four binders for site I with binding affinities ranging between 24–110 nM. For the second site, an initial binder showed a dissociation constant ( K D ) of 81 nM, and subsequent site saturation mutagenesis yielded variants with sub‐nanomolar affinities. Circular dichroism confirmed the topology of designed miniproteins. The X‐ray crystal structure of Flpp3 in complex with a site I binder is nearly identical to the design model (Cα root‐mean‐square deviation (RMSD): 0.9 Å). These designed miniproteins provide research tools to explore the roles of Flpp3 in tularemia and should enable the development of new therapeutic candidates.

Gokce‐Alpkilic, Gizem [Molecular Engineering and S↗
DOE OSTI2026

Small-molecule modulation of β-arrestins

β-Arrestins are multifunctional regulators of G-protein-coupled receptor (GPCR) signalling and orchestrate diverse downstream signalling events and physiological responses across the GPCR superfamily. Although GPCR pharmacology has advanced to target orthosteric and allosteric sites, as well as G proteins and GPCR kinases, direct chemical tools to modulate β-arrestin activities have remained conspicuously absent. Here we report the identification of small-molecule inhibitors that selectively target β-arrestins and delineate their mechanism of action through integrated pharmacological, biochemical, biophysical and structural analyses. These inhibitors disrupt β-arrestin engagement with agonist-activated GPCRs, impairing desensitization, internalization and β-arrestin-dependent physiological functions while sparing G protein–receptor coupling. Cryo-electron microscopy, molecular dynamics simulations and structure-guided mutagenesis reveal that one modulator, Cmpd-5, engages a pocket within the central crest of β-arrestin1 formed by the middle, C and lariat loops, a critical receptor-binding interface, stabilizing a distinct conformation that is incompatible with full β-arrestin–receptor engagement. Together, these findings establish a mechanistic framework for β-arrestin modulation, reveal a novel allosteric site for structure-based drug design, and open new avenues for transducer-targeted, pathway-specific GPCR therapeutic agents.

Kahsai, Alem W. [Duke University, Durham, NC (Unit↗
DOE OSTI2026

Identification of potent inhibitors of JUN N-terminal kinases for treatment of endometriosis and associated pain

Endometriosis, defined as the ectopic growth of endometrial tissue outside of the uterine cavity, is an inflammatory and hormone-dependent disease that causes excruciating pelvic pain, infertility, and significantly decreases quality of life in affected patients. The JUN N-terminal kinases (JNKs) are a leading class of nonhormonal therapeutic targets that have been validated in preclinical models of endometriosis and in a Phase 1/2 clinical trial. Despite their therapeutic potential, JNK inhibitors with increased potency and specificity are needed to address the inflammatory pathology of endometriosis and to prevent disease progression. Leveraging a DNA-encoded chemical library collection of ~4 billion compounds, we identified lead inhibitor CDD-2428 and optimized derivatives, CDD-2728 and CDD-3013, with excellent binding affinity to JNK1-3 (K d = 0.12 to 3.7 nM), enhanced selectivity, metabolic stability, and cellular permeability. Crystallographic and biochemical studies confirmed that CDD-3013 exhibited superior kinase selectivity with improved efficacy compared to existing JNK inhibitors. In primary endometriosis cell models, CDD-2728 and CDD-3013 suppressed JNK-dependent inflammatory signaling, dampening pathways linked to pain, invasion, angiogenesis, and macrophage recruitment. In an endometriosis mouse model, both CDD-2728 and CDD-3013 reduced endometriotic lesion size, macrophage infiltration, and cellular proliferation, showing in vivo efficacy. When tested in a lipopolysaccharide-induced hyperalgesia model, CDD-2728 and CDD-3013 decreased markers of induced pain, as measured by changes in a dynamic weight bearing test and Grimace scores. These findings nominate CDD-2728 and CDD-3013 as potent, nonhormonal therapeutic candidates for endometriosis with broad anti-inflammatory and analgesic activity, addressing a critical unmet clinical need.

Madasu, Chandrashekhar [Department of Pathology an↗
DOE OSTI2026

Metrology for femtosecond pulsed x-ray heating in diamond anvil cell experiments at the European XFEL: Revisiting the iron phase diagram up to 150 GPa

The development of pulsed intense x-ray sources, such as free electron laser, offers new avenues for high pressure experiments. Here, we study the feasibility and metrology of x-ray heating in diamond anvil cells at the European x-ray free electron laser. This method enables one to volumetrically heat the sample while inhibiting chemical migration and probing the crystallographic structure of the sample throughout the heating with a high repetition rate. We focus our study on iron, whose phase diagram is well established up to 100 GPa, to explore the possibilities and limitations of this technique. We volumetrically heat iron samples at starting pressures ranging from 10 to 138 GPa, using the x-ray beam pulsed at 4.5 MHz in a serial pump-and-probe experimental design. Experimental challenges arise from temperature gradients within the sample, changes in temperature at the 100 ns timescale, the difficulty of direct temperature estimates, the effect of thermal pressure, and the presence of metastable crystallites due to rapid cycles of heating and cooling. Hence, we develop a multi-crystal-like data processing method that allows us to account for sample heterogeneity in probed conditions. We then calibrate our measurements using known physical properties of iron under pressure. Thermal pressure in our experiments increases from 4% of the isochoric prediction at 10 GPa to 23% at 138 GPa, and we show that our data are in agreement with most previous observations of iron in this pressure range. The method can now be implemented at higher pressures and temperatures and on materials with unknown phase diagrams.

Materials science↗
DOE OSTI2025

Low-energy calibration of SuperCDMS HVeV cryogenic silicon calorimeters using Compton steps

Cryogenic calorimeters for low-mass dark matter searches have achieved sub-eV energy resolutions, driving advances in both low-energy calibration techniques and our understanding of detector physics. The energy deposition spectrum of gamma rays scattering off target materials exhibits step-like features, known as Compton steps, near the binding energies of atomic electrons. Here, we demonstrate a successful use of Compton steps for sub-keV calibration of cryogenic silicon calorimeters, utilizing four SuperCDMS High-Voltage eV-resolution detectors operated with 0 V bias across the crystal. This new calibration at 0 V is compared with the established high-voltage calibration using optical photons. The comparison indicates that the detector response at 0 V is about 30% weaker than expected, highlighting challenges in detector response modeling for low-mass dark matter searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗