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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Effect of the Nature of Both Cation and Anion Substitution on the Structural Symmetry of Li‐Rich 3 d ‐Metal Chalcogenide Electrodes

Abstract Li‐rich layered chalcogenides have recently led to better understanding of the anionic redox process and its associated high capacity while providing ways to overcome its practical limitations of voltage fade and irreversibility. This study reports on the feasibility of triggering anionic activity in Li 2 TiS 3 , through anionic substitution (Se for S) or cationic substitution (Fe for Ti). Herein, the chalcogenide chemical space is further explored to prepare mono‐substituted Li 1.7 Ti 0.85 Mn 0.45 Ch 3 (Ch = S/Se) and doubly substituted cationic and anionic phases (Li 1.7 Ti 0.85 Fe 0.45 S 3‐z Se z ) which crystallize either in the O3‐ or O1‐type structures depending upon substituents. All series show a bell‐shape capacity variation as function of the transition metal (TM) substitution degree with values up to 240 mAh g −1 . For specific compositions, a structural O3 to O1 phase transition is observed upon Li removal, which is not reversible upon Li re‐insertion due to kinetic limitations and negatively affects long‐term cycling performance. Density functional theory (DFT) calculations confirm the O3/O1 relative stability along the different series and point subtle electronic differences in the TM‐doping, rationalizing the structural and electrochemical behaviors of these phases upon cycling. These findings provide further insights into the link between structural and electronic stability, which is of key importance for designing chalcogenide‐based anionic redox compounds.

Chemistry↗
DOE OSTI2026

Activation dynamics of a water-soluble human mu-opioid receptor

The mu-opioid receptor (MOR), a class A G protein-coupled receptor mediates opioid analgesia and remains a central target for pain therapeutics. While crystal structures of MOR exist, they provide limited insight into the receptor’s dynamic conformational landscape underlying function. Here, we engineered a thermostable water-soluble MOR variant (wsMOR) that retains native-like ligand-binding and activation dynamics. This variant enables high-yield production and detailed solution-phase structural studies that are challenging with membrane-embedded MOR, providing a valuable tool for studying receptor activation and aqueous-phase drug screening. Using a combined computational and experimental approach, we performed long-timescale all-atom molecular dynamics simulations together with neutron scattering and single-molecule FRET, revealing a structurally stable receptor with a diverse ensemble of conformations at different temporal resolutions. In the ligand-free state, wsMOR displayed high conformational flexibility, which decreased upon agonist binding, particularly in transmembrane helix 6, a hallmark of G protein-coupled receptor activation. Positive allosteric modulation and G protein binding further stabilized active-like states. These findings highlight wsMOR’s conformational plasticity across picosecond to millisecond timescales and provide a foundation for structure-guided development of next-generation opioid ligands with improved efficacy and safety.

E, Agyemang [University of Tennessee Knoxville]↗
DOE OSTI2026

A strong and ductile Super Kovar alloy via fully coherent nanoprecipitates

Emerging high-precision technologies demand materials with exceptional dimensional stability and mechanical robustness, as even microscopic thermomechanical deformation can cause functional failure. However, a fundamental trilemma exists: High strength, ductility, and low thermal expansion are mutually exclusive, as strengthening-induced lattice distortions compromise the spin-lattice coupling, which is essential for low thermal expansion. Here, we overcome this trilemma by designing “Super Kovar,” an Fe-Ni-Co-Al-Ta alloy, featuring fully coherent nanoprecipitates. It unifies a 1.0-gigapascal ultimate tensile strength and ∼39% elongation with a Kovar-grade thermal expansion of 3.81 × 10−6 K−1 (100 to 410 K). The key is a dense dispersion of L12 nanoprecipitates that form an almost strain-free coherent interface with the ferromagnetic matrix. Beyond providing precipitation strengthening, these coherent interfaces suppress intrinsic phonons of nanoprecipitates via elastic coupling while avoiding magnetic domain pinning to preserve the Invar effect of the matrix. This reduces the thermal expansion of the precipitates by 56% and achieves a fourfold enhancement in the strength-ductility product, establishing a paradigm for dimensionally stable, ultrastrong alloys.

Yu, Chengyi [University of Science and Technology ↗
DOE OSTI2026

Uncovering the linear boron environment in Na 3 BP 2 through solid-state 11 B NMR spectroscopy

Boron-based compounds exhibit a wide range of structural diversity, with potential applications spanning organic and inorganic chemistry. Herein, we focus on the characterization of the linear boron-phosphorus unit P═B═P in Na 3 BP 2 using solid-state nuclear magnetic resonance (ssNMR) spectroscopy and density functional theory (DFT) calculations. High-resolution 11 B ssNMR spectra were recorded at two fields, and key parameters such as chemical shift anisotropy (CSA), quadrupolar coupling constants (C Q ), and electric field gradient (EFG) tensors were extracted. The 11 B NMR results revealed a distinct chemical environment for the two-coordinate boron atom, with a CSA span (Ω) of 280 ppm and a C Q of 3.0 MHz. These values were further validated through periodic plane-wave DFT calculations, which showed good agreement with experimental results. The obtained spectral parameters are compared to other linear boron units, such as the BO 2 motif, providing a broader context for understanding boron coordination in inorganic compounds. This work expands the body of NMR knowledge on boron-containing materials, particularly for linear boron motifs. The findings contribute to the growing field of boron chemistry and its potential applications in advanced materials.

Porter, Andrew P. [Ames Laboratory (AMES), Ames, I↗
DOE OSTI2026

Pressure-Stabilized MnSb2 with Complex Incommensurate Magnetic Order

Marcasite-type compounds have been proposed as promising hosts of exotic magnetic quantum states, yet experimental realizations in stoichiometric, disorder-free systems remain limited. Here, we report the high-pressure stabilization and magnetic characterization of MnSb2, a marcasite-type compound that is thermodynamically metastable under ambient pressure. Single crystals were synthesized using a cubic multianvil press at 3.3 GPa and 490 °C for 24 h, and powder and single-crystal X-ray diffraction confirm the orthorhombic Pnnm structure. These crystals are stable at ambient pressure for a long time up to between 450 and 500 K. Heat-capacity measurements reveal phase transitions at approximately T0 ∼ 118 K and T1 ∼ 220 K. Neutron diffraction uncovers an unconventional magnetic state below T1 ∼ 220 K. Magnetic powder neutron diffraction refinements reveal possible multiple magnetic configurations that provide comparably acceptable fits to the experimental data. While most solutions are consistent with a spin-density-wave (SDW) description, helical models systematically yield inferior agreement factors. Across a broad range of models, the Mn ordered moment reaches a maximum value of approximately 2 μB and remains predominantly collinear, with minimal canting along the c-axis. At 200 K, the magnetic propagation vector is q = (0, 0.3975, 0.3783); upon cooling, the b component increases toward 0.5, reflecting a temperature-dependent evolution of the modulation. The need for modification of the magnetic model between high and low temperatures further highlights the complex and strongly temperature-dependent nature of the magnetic order in this system. These results establish MnSb2 as a pressure-stabilized marcasite magnet with a tunable, complex magnetic state and a compelling stoichiometric platform for exploring unconventional magnetic behavior, including potential altermagnetism.

Xu, Mingyu [Michigan State University , , , ,; Iow↗
DOE OSTI2026

A Multicopper Oxidase from Paenibacillus Polyethylenelyticus JNU01 Oxidizes Polyethylene

Polyethylene (PE) is a widely used plastic that persists in the environment and resists breakdown via microbial degradation. In this work, we discovered a new bacterium, Paenibacillus polyethylenelyticus JNU01, that grows on a PE-like wax (PELW, 4 kDa) as its sole carbon source, causing chemical modifications to the substrate and releasing small-molecule products. Genomic and transcriptomic analyses identified a multicopper oxidase (PpMmcO) as a key enzyme candidate for this observed activity. PpMmcO promoted surface oxidation, increased hydrophilicity, and the release of small-molecule products such as ketones, alkanes, and alkenoic acids. Scanning electron microscopy confirmed surface damage on both PELW and post-use greenhouse PE films. Weight loss analysis showed mass losses of 5.2% for the PELW powder and 1.6% for the greenhouse PE film after treatment with wild-type PpMmcO. We propose a radical-mediated pathway catalyzed by PpMmcO. These findings identify a new bacterium and enzyme capable of promoting partial PE oxidation and provide insight into biological processes that may act on polyethylene.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microbial Enrichments Contribute to Characterization Of Desert Tortoise Gut Microbiota

Abstract Desert tortoises play ecologically significant roles, including plant seed dispersal and mineral cycling, and yet little is known about microbial members that are critical to their gut and overall health. Tortoises consume recalcitrant plant material, which their gut microbiota degrades and converts into usable metabolites and nutrients for the tortoise. Findings from tortoise gut microbiomes may translate well into biotechnological applications as these microbes have evolved to efficiently degrade recalcitrant substrates and generate useful products. In this study, we cultivated microbial communities from desert tortoise fecal samples following a targeted anaerobic enrichment for microbes involved in deconstruction and utilization of plant biomass. We employed 16S rRNA amplicon sequencing to compare cultivated communities to initial fecal source material and found high abundances of Firmicutes and Bacteroidota typically associated with biomass deconstruction in all cultivated samples. Significantly decreased microbial diversity was observed in the cultivated microbial communities, yet several key taxa thrived in lignocellulose enrichments, includingLachnospiraceaeandEnterococcus. Additionally, cultivated communities produced short-chain fatty acids under anaerobic conditions, and their growth and metabolic output provide evidence of their viability in the initial fecal communities. Overall, this study adds to the limited understanding of reptilian herbivore microbiota, and offers a path towards biotechnological translation based on the ability of the cultivated communities to convert lignocellulose directly to acetate, propionate, and butyrate.

Environmental Sciences & Ecology↗
DOE OSTI2026

NanoPSD: A software for automatic detection of Nano-Particle Shape Distribution in electron microscopy images

Accurate quantification of the size and morphology of nanoparticles from electron microscopy (EM) images is essential to understand growth mechanisms, surface reactivity, and functional behavior in nanoscale materials. Manual analysis remains slow, subjective, and difficult to reproduce in large datasets. We introduce NanoPSD (Nano-Particle Shape Distribution), an open-source and fully automated framework for quantitative particle detection and morphology analysis from EM images. NanoPSD integrates adaptive contrast enhancement, polarity-agnostic scale-bar detection, Optical Character Recognition (OCR)-based calibration, and classical segmentation via Otsu thresholding with morphological refinement. Particle contours are used to extract geometric descriptors, including equivalent circular diameter, aspect ratio, circularity, and solidity, enabling automated classification into spherical, rod-like, and aggregate morphologies. The framework supports both single-image and batch processing, generating publication-quality visualizations, LaTeX-ready tables, and structured comma-separated values (CSV) datasets. As a demonstration, we applied NanoPSD to plasma-synthesized nanoparticle samples diagnosed via transmission electron microscopy (TEM). The code produced statistically robust size and morphology distributions spanning a few to tens of nanometers with minimal user supervision. The pipeline demonstrates high reproducibility and scalability, processing large image collections with consistent calibration and output formatting. Its modular design enables seamless integration of future deep-learning-based segmentation models, providing a pathway toward intelligent, data-driven electron microscopy analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Galaxy Size and Rotation Curve Diversity in ΛCDM with Baryons

The observed rotation curves of dwarf galaxies exhibit significant diversity at fixed halo mass, challenging galaxy formation within the cold dark matter (CDM) model. Previous cosmological galaxy formation simulations with baryonic physics fail to reproduce the full diversity of rotation curves, suggesting that there is a flaw in baryonic feedback models, observational bias, or that an alternative to CDM must be invoked. In this work, we use the Marvelous Massive Dwarf zoom-in simulations, a suite of high-resolution dwarf simulations with M 200 ∼ 10 10 –10 11 M ⊙ and M * ∼ 10 7 –10 9 M ⊙ , designed to target the mass range where the galaxy rotation curve diversity is maximized, i.e., between and 100 km s −1 . We add to this a set of low-mass galaxies from the Marvel Dwarf Zoom Volumes to extend the galaxy mass range to lower values. Our fiducial star formation and feedback models produce simulated dwarfs with a broader range of rotation curve shapes, similar to observations. These simulations both create dark matter cores via baryonic feedback, reproducing the slower-rising rotation curves, while also allowing for compact galaxies and steeply rising rotation curves. Our simulated dwarfs also reproduce the observed size–M * relation, including scatter, producing both extended and compact dwarfs for the first time in simulated field dwarfs. However, the slowly rising and high baryon mass fraction, as well as the steeply rising and low baryon mass fraction, remain missing. We explore star formation and feedback models and conclude that previous simulations may have had feedback that was too strong to produce compact dwarfs.

Cruz, Akaxia [Flatiron Institute, New York, NY (Un↗
DOE OSTI2024

Zero-field J-spectroscopy of quadrupolar nuclei

Abstract Zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) allows molecular structure elucidation via measurement of electron-mediated spin-spinJ-couplings. This study examines zero-fieldJ-spectra from molecules with quadrupolar nuclei, exemplified by solutions of various isotopologues of ammonium cations. The spectra reveal differences between various isotopologues upon extracting preciseJ-coupling values from pulse-acquire measurements. A primary isotope effect,$$\triangle J=\left({\gamma }_{{}^{14}{{{{{\rm{N}}}}}}}/{\gamma }_{{}^{15}{{{{{\rm{N}}}}}}}\right){J}_{{}^{15}{{{{{\rm{N}}}}}}{{{{{\rm{H}}}}}}}-{J}_{{}^{14}{{{{{\rm{N}}}}}}{{{{{\rm{H}}}}}}}\approx -58$$ △ J = γ 14 N / γ 15 N J 15 N H − J 14 N H ≈ − 58 mHz, is deduced by analysis of the proton-nitrogenJ-coupling ratios. This study points toward further experiments with symmetric cations containing quadrupolar nuclei, promising applications in biomedicine, energy storage, and benchmarking quantum chemistry calculations.

Science & Technology - Other Topics↗
DOE OSTI2025

Effect of Fe on Co-Based SiO2Al2O3 Mixed Support Catalyst for Fischer–Tropsch Synthesis in 3D-Printed SS Microchannel Microreactor

This research explores the effect of a composite support of SiO2 and Al2O3 with Fe and Co incorporated as catalysts for Fischer–Tropsch synthesis (FTS) using a 3D-printed stainless steel (SS) microchannel microreactor. Two mesoporous catalysts, FeCo/SiO2Al2O3 and Co/SiO2Al2O3, were synthesized via a one-pot (OP) method and extensively characterized using N2 physisorption, XRD, SEM, TEM, H2-TPR, TGA-DSC, FTIR, and XPS. H2-TPR results revealed that the synthesis method significantly affected the reducibility of metal oxides, thereby influencing the formation of active FTS sites. SEM-EDS and TEM further revealed a well-defined hexagonal matrix with a porous surface morphology and uniform metal ion distribution. FTS reactions, carried out in the 200–350 °C temperature range at 20 bar with a H2/CO molar ratio of 2:1, exhibited the highest activity for FeCo/SiO2Al2O3, with up to 80% CO conversion. Long-term stability was evaluated by monitoring the catalyst performance for 30 h on stream at 320 °C under identical reaction conditions. The catalyst was initially active for the methanation reaction for up to 15 h, after which the selectivity for CH4 declined. Correspondingly, the C4+ selectivity increased after 15 h of time-on-stream, indicating a shift in the product distribution toward longer-chain hydrocarbons. This trend suggests that the catalyst undergoes gradual activation or restructuring under reaction conditions, which enhances chain growth over time. The increase in C4+ products may be attributed to the stabilization of the active sites and suppression of methane or light hydrocarbon formation.

Biochemistry & Molecular Biology↗
DOE OSTI2022

Conformer-Specific Dissociation Dynamics in Dimethyl Methylphosphonate Radical Cation

The dynamics of the dimethyl methylphosphonate (DMMP) radical cation after production by strong field adiabatic ionization have been investigated. Pump-probe experiments using strong field 1300 nm pulses to adiabatically ionize DMMP and a 800 nm non-ionizing probe induce coherent oscillations of the parent ion yield with a period of about 45 fs. The yields of two fragments, PO 2 C 2 H 7 + and PO 2 CH 4 + , oscillate approximately out of phase with the parent ion, but with a slight phase shift relative to each other. We use electronic structure theory and nonadiabatic surface hopping dynamics to understand the underlying dynamics. The results show that while the cation oscillates on the ground state along the P=O bond stretch coordinate, the probe excites population to higher electronic states that can lead to fragments PO 2 C 2 H 7 + and PO 2 CH 4 + . The computational results combined with the experimental observations indicate that the two conformers of DMMP that are populated under experimental conditions exhibit different dynamics after being excited to the higher electronic states of the cation leading to different dissociation products. These results highlight the potential usefulness of these pump-probe measurements as a tool to study conformer-specific dynamics in molecules of biological interest.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Localizing the non-thermal X-ray emission of PSR J2229+6114 from its multi-wavelength pulse profiles

Context.Pulsars are detected over the whole electromagnetic spectrum, from radio wavelengths up to very high energies, in the GeV-TeV range. While the radio emission site for young pulsars is well constrained to occur at altitudes about several percent of the light-cylinder radius andγ-ray emission is believed to be produced in the striped wind, outside the light cylinder, the non-thermal X-ray production site remains unknown. Aims.The aim of this Letter is to localize the non-thermal X-ray emission region based on a multi-wavelength pulse profile fitting for PSR J2229+6114, which stands as a particularly good candidate given its high X-ray brightness. Methods.Based on the geometry deduced from the joint radio andγ-ray pulse profiles, we fixed the magnetic axis inclination angle and the line-of-sight (LoS) inclination angle. However, we left the region of X-ray emission unlocalized, setting it somewhere between the surface and the light cylinder. We localized this region and its extension by fitting the X-ray pulse profile as observed by the NICER,NuSTAR, and RXTE telescopes in the ranges of 2–7 keV, 3–10 keV, and 9.4–22.4 keV, respectively. Results.We constrained the non-thermal X-ray emission to arise from altitudes between 0.2 r L and 0.55 r L wherer L is the light-cylinder radius. The magnetic obliquity is approximatelyα ≈ 45° −50° and the LoS inclination angle isζ ≈ 32° −48°. Conclusions.This Letter is among the first works to offer a tight constraint on the location of non-thermal X-ray emission from pulsars. We plan to apply this procedure to several other promising candidates to confirm this new result.

Astronomy & Astrophysics↗
DOE OSTI2022

Variational Quantum Circuits to Prepare Low Energy Symmetry States

We explore how to build quantum circuits that compute the lowest energy state corresponding to a given Hamiltonian within a symmetry subspace by explicitly encoding it into the circuit. We create an explicit unitary and a variationally trained unitary that maps any vector output by ansatz A(α → ) from a defined subspace to a vector in the symmetry space. The parameters are trained varitionally to minimize the energy, thus keeping the output within the labelled symmetry value. The method was tested for a spin XXZ Hamiltonian using rotation and reflection symmetry and H 2 Hamiltonian within S z = 0 subspace using S 2 symmetry. We have found the variationally trained unitary gives good results with very low depth circuits and can thus be used to prepare symmetry states within near term quantum computers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

System for controller area network payload decoding

A system for decoding an unknown automotive controller area network (“CAN”) message definitions. CAN data vehicle signal mappings are typically held in secret and varied by automotive model and year. Without knowledge of the mappings, the wealth of real-time vehicle data hidden in the automotive CAN packets is uninterpretable—impeding research, after-market tuning, efficiency and performance monitoring, fault diagnosis, and privacy-related technologies. This system can ascertain the CAN signals' boundaries (start bit and length), endianness (byte ordering), signedness (binary-to-integer encoding) from raw CAN data. This allows conversion of CAN data to time series. Interpreting the translated CAN data's physical meaning and finding a linear mapping to standard units (e.g., knowing the signal is speed and scaling values to represent units of miles per hour) can be achieved for many signals by leveraging diagnostic standards to obtain real-time measurements of in-vehicle systems. The system can be integrated into lightweight hardware enabling an OBD-II plugin for real-time in-vehicle CAN decoding or run on standard computers. The system can output a standard DBC file with the signal definition information.

Verma, Kiren E.↗
DOE OSTI2026

Challenges and Opportunities for HVAC + Phase Change Material Thermal Energy Storage in Buildings

Phase-change material (PCM) thermal-energy storage (TES) integrated with HVAC and domestic hot water (DHW) can shift a large share of building thermal loads. By flattening and shifting loads, PCM TES reduces peak electricity use, eases stress on local and grid infrastructure, and lowers costs. It can also defer costly upgrades to service panels, distribution, and transmission. Higher energy density relative to chilled or hot water storage makes PCM TES practical for small, space limited, and retrofit projects, while packaged HVAC-integrated systems expand cost-effective load shifting to commercial buildings that previously lacked options. Despite this promise, deployment faces barriers. This paper presents challenges, opportunities, and lessons learned from lab and field integrations of PCM TES with packaged HVAC systems. Key challenges include misalignment between default heat pump controls tuned for direct-to-load operation and TES charge/discharge objectives, PCM properties that diverge from manufacturer claims and evolve with cycling, and high integration and deployment costs with off-the-shelf products. These studies underscore the need for factory built, integrated systems that arrive as prepackaged modules with proven controls, reducing design and installation effort and delivering predictable performance across projects. The paper outlines steps to enable viable and scalable PCM TES HVAC and DHW systems, including 1) validated methods that can be used to characterize PCM properties and TES system performance, 2) supervisory controls that optimize charge/discharge scheduling, and 3) factory integrated packaging that eliminates bespoke field engineering.

Dutton, Spencer↗