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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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467 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Tautomerism induces bending and twisting of biogenic crystals

Understanding and exploiting material flexibility through phenomena such as the bending and twisting of molecular crystals has been a subject of increased interest owing to the number of applications that benefit from these properties, such as optoelectronics, mechanophotonics, soft robotics, and smart sensors. Here, we report the growth of spontaneously bent and twisted ammonium urate crystals induced by the keto–enol tautomerism of the urate molecule. The major tautomer is native to biogenic crystals, whereas the minor tautomer functions as an effective crystal growth modifier to induce naturally bent and twisted ammonium urate crystals. We show that the degree of curvature can be tailored based on the judicious selection of growth conditions. A combination of state-of-the-art microscopy and spectroscopy techniques are used to characterize the origin of bending. Spatially resolved nano-electron diffraction and high-resolution electron microscopy of naturally bent crystals show nearly single crystallinity with local lattice deformations generated by a combination of screw and edge dislocations. These observations are consistent with photoinduced force microscopy and contact resonance atomic force microscopy, which confirmed spatially resolved changes in the intermolecular interactions and the mechanical properties throughout the cross-sectional and axial regions of bent crystals. A mechanism of bending involving the generation of regionally specific dislocations is proposed as an alternative to more commonly reported models. These findings highlight a unique characteristic of tautomeric crystals that may have broader implications for other biogenic materials.

Science & Technology - Other Topics↗
DOE OSTI2025

Single‐photon emitters in PECVD‐grown silicon nitride films: from material growth to photophysical properties

Abstract Silicon nitride (SiN) is a key material for quantum photonics due to its wide transparency window, high refractive index, low optical losses, and semiconductor foundry compatibility. We study the formation of single‐photon emitters in SiN films grown by plasma‐enhanced chemical vapor deposition (PECVD), exploring their photophysical properties and dependence on growth conditions. Emitters were observed across the entire range of nitrogen‐to‐silicon precursor ratios, from silicon‐rich to nitrogen‐rich conditions, enabled by the low background fluorescence. We demonstrate single‐photon emitters in SiN films with a higher refractive index (1.8–1.9) compared to our previous reports (∼1.7). Notably, nitrogen‐rich, thinner films yield particularly bright emitters with shorter emission lifetimes, likely due to more efficient annealing. Silicon‐rich SiN films exhibit red‐shifted emission, suggesting that composition may provide a mechanism for wavelength tuning. These findings establish the feasibility of emitters formation in foundry standard PECVD tools, advancing the scalability and lab‐to‐fab transition of SiN‐based quantum photonic technologies.

Materials Science↗
DOE OSTI2026

Single-crystal NMC622 from combustion-assisted solid-state synthesis: Tunable particle size, voltage-dependent stability, and Li-ion diffusion

Cost-effective and scalable synthesis of single-crystal lithium–metal-oxide cathodes with controlled size and morphology remains challenging for advancing high-performance lithium-ion batteries. Here, we demonstrate a solution combustion–assisted solid-state method for producing single-crystal NMC622 with tunable particle size at various lithium stoichiometries. Structural and electronic characteristics were probed using synchrotron-XANES, EXAFS, XRD and XPS, confirming well-defined coordination environments and phase purity up to Li ≈ 1.3. The electrochemical behavior of LixNMC (x = 1.0 and 1.3) single crystals was evaluated across 2.8–4.3 V and 2.8–4.7 V windows to elucidate the effects of lithium content and operating voltage. At 2.8–4.3V, Li1.3NMC exhibits higher initial capacity due to its larger lithium inventory, while Li1.0NMC shows superior long-term retention driven by its larger crystal size and reduced structural distortion. Increasing the cutoff voltage to 4.7 V enhances the initial capacity of both compositions by 17–25%, but long-term capacity retention ultimately converges to values comparable to those at 4.3 V due to voltage-induced degradation, where Li+ diffusion constant remains lying ranging from 10−12 –10−11 cm2s−1. Overall, this study establishes a scalable combustion-assisted route for synthesizing tunable single-crystal NMC622 and highlights the interplay between lithium stoichiometry, particle size, and voltage window in governing cathode stability.

Roy, Subrata C [Jackson State University]↗
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

Dopant adsorption as a function of bulk concentration at a near 42º (100) twist grain boundary in SrTiO3

The enrichment of grain boundaries with dopant atoms is of critical importance for the macroscopic physical properties of materials. In thermodynamic equilibrium the Gibbs adsorption isotherm relates grain boundary excess of dopant atoms, their chemical potential in the adjacent bulk, and the respective interface energy. This study has used bicrystals with a near 42º (100) twist grain boundary in SrTiO3 to demonstrate that different kinetic pathways of Fe dopant atom additions converge towards comparable grain boundary configurations. Despite differences in bulk chemical potentials remarkably similar grain boundary excess quantities were observed. The experimental results indicate the general experimental feasibility to establish quantitative relationships between variations of grain boundary energy, interfacial excess, and overall dopant concentration. Improved experimental counting statistics are needed to distinguish solute interface excess as a function of bulk chemical potential.

Hahn, William [University of California, Davis]↗
NASA NTRS1995

Single-Drop Reactive Extraction/Extractive Reaction with Forced Convective Diffusion and Interphase Mass Transfer

An algorithm has been developed for the forced convective diffusion-reaction problem for convection inside and outside a droplet by a recirculating flow field hydrodynamically coupled at the droplet interface with an external flow field that at infinity becomes a uniform streaming flow. The concentration field inside the droplet is likewise coupled with that outside by boundary conditions at the interface. A chemical reaction can take place either inside or outside the droplet or reactions can take place in both phases. The algorithm has been implemented and results are shown here for the case of no reaction and for the case of an external first order reaction, both for unsteady behavior. For pure interphase mass transfer, concentration isocontours, local and average Sherwood numbers, and average droplet concentrations have been obtained as a function of the physical properties and external flow field. For mass transfer enhanced by an external reaction, in addition to the above forms of results, we present the enhancement factor, with the results now also depending upon the (dimensionless) rate of reaction.

Leonid S Kleinman↗
DOE OSTI2025

Analysis of Liquids Using the Submerged Plasma for Isotopic Detection and Elemental Resolution (SPIDER)

We developed a sensor called the Submerged Plasma for Isotopic Detection and Elemental Resolution (SPIDER) probe, which uses an atmospheric pressure glow discharge below the surface of liquids to excite species in the liquid. Through emission spectroscopy of molten salts, liquid metals, and heavy water, we demonstrated the SPIDER probe’s high resolution, accuracy, and versatility. We successfully identified trace concentrations of transition and rare-earth metals in molten salts and detected the isotopic shift of the H β → D β emission line. Our analysis revealed unconventional spectral alkali line shapes, indicating two competing excitation modes: film explosion and droplet vaporization. The film explosion mode, characterized by dense plasma, exhibited self-reversal and broadband continuum emission, while the droplet vaporization mode, associated with diffusive plasma, produced narrow-line emissions. Furthermore, by analyzing circuit transients alongside individual plasma events, we observed that film explosions generate higher currents, likely due to a shorter plasma length as the current preferentially flows through the thin liquid layer. Altogether, our results highlight the SPIDER probe’s efficacy and flexibility, making it well-suited for online material quantification of liquids in extreme environments.

AES↗
NASA NTRS1992

An ESR study of the UV degradation of FEP

Spacecraft in low earth orbit are subjected to significant levels of high energy radiation, including ultraviolet (UV) and visible ultraviolet (VUV) wavelengths. The effects of UV radiation are enhanced over those at the surface of the earth, where the only incident wavelengths are greater than 290 nm. In low earth orbit the incident UV wavelengths extend below 290 nm into the VUV region, where the Lyman alpha-emissions of atomic hydrogen occur at 121 nm. In addition to electromagnetic radiation, in low earth orbit polymer materials may also be subjected to atomic oxygen particle radiation, which will result in direct oxidation of the polymer.

G. A. George↗
NASA NTRS1995

Single-Drop Reactive Extraction/Extractive Reaction With Forced Convective Diffusion and Interphase Mass Transfer

An algorithm has been developed for time-dependent forced convective diffusion-reaction having convection by a recirculating flow field within the drop that is hydrodynamically coupled at the interface with a convective external flow field that at infinity becomes a uniform free-streaming flow. The concentration field inside the droplet is likewise coupled with that outside by boundary conditions at the interface. A chemical reaction can take place either inside or outside the droplet, or reactions can take place in both phases. The algorithm has been implemented, and for comparison results are shown here for the case of no reaction in either phase and for the case of an external first order reaction, both for unsteady behavior. For pure interphase mass transfer, concentration isocontours, local and average Sherwood numbers, and average droplet concentrations have been obtained as a function of the physical properties and external flow field. For mass transfer enhanced by an external reaction, in addition to the above forms of results, we present the enhancement factor, with the results now also depending upon the (dimensionless) rate of reaction.

Leonid S Kleinman↗
DOE OSTI2026

Emissivity measurements of CuCrZr alloy

The Facility for Rare Isotope Beams (FRIB) heavy-ion accelerator, in user operation since 2022, produces rare isotope beams via interactions of high-intensity stable ion beams with a graphite production target. Approximately 20–40% of the primary beam power is deposited in the target, while the remaining 60–80% is absorbed by the beam dump. The minichannel beam dump (MCBD), currently operated at 20 kW and designed for operation up to 50 kW, uses CuCrZr alloy absorber plates. Thermal validation and thermal cycling tests of the MCBD were conducted at the Applied Research Laboratory (ARL) at Pennsylvania State University. Temperature measurements were obtained from an infrared (IR) camera. Since accurate temperature determination requires reliable emissivity values, the emissivity of CuCrZr was measured using the IR camera validated against thermocouple reference temperatures up to approximately 650 °C. The measurements were conducted under a vacuum level of approximately 10 -5 torr to minimize emissivity variations due to surface oxidation. The emissivity of CuCrZr was determined to be 0.057 ± 0.009 using a constant fit to the measured data over the surface temperature range from 100–650 °C.

Accelerator Subsystems and Technologies↗
NASA NTRSDate not supplied

Three Dimensionally Woven Mid-Density Carbon Phenolic (3MDCP) is a Novel Single Piece Ablative TPS for Extreme Entry Environments

Three Dimensionally Woven Mid-Density Carbon Phenolic (3MDCP) is robust, single piece, carbon phenolic ablative thermal protection system under development at NASA Ames Research Center initially for the Mars Sample Return Earth Entry System (MSR EES). The MSR EES requirements drove the need for TPS with no seams, capable of surviving the highest entry conditions for any NASA Earth return capsule with heat fluxes >2000 W/cm2 and pressures >1.5 atmospheres. To produce 3MDCP required development of new weaving infrastructure to enable weaving of preforms large enough to form into a single piece heatshield. It required development of forming techniques to transform a flat woven panel into a sphere cone shape and enhanced infusion processes to support larger scale infusion of resin into the formed preforms. A rigorous performance testing campaign was conducted to develop and validate the materials thermal response model used to determine the required material thickness and to demonstrate the material can survive the extreme entry conditions. The end of the development effort (end of FY26) will result in a TPS at Technical Readiness Level (TRL) 6 and Manufacturing Readiness Level (MRL) 6+ for the MSR EES mission and a mature system ready to support other missions. This poster will provide a snapshot of where 3MDCP is in its development phase.

Ablator↗
DOE OSTI2024

Trace benzene capture by decoration of structural defects in metal–organic framework materials

Abstract Capture of trace benzene is an important and challenging task. Metal–organic framework materials are promising sorbents for a variety of gases, but their limited capacity towards benzene at low concentration remains unresolved. Here we report the adsorption of trace benzene by decorating a structural defect in MIL-125-defect with single-atom metal centres to afford MIL-125-X (X = Mn, Fe, Co, Ni, Cu, Zn; MIL-125, Ti 8 O 8 (OH) 4 (BDC) 6 where H 2 BDC is 1,4-benzenedicarboxylic acid). At 298 K, MIL-125-Zn exhibits a benzene uptake of 7.63 mmol g −1 at 1.2 mbar and 5.33 mmol g −1 at 0.12 mbar, and breakthrough experiments confirm the removal of trace benzene (from 5 to <0.5 ppm) from air (up to 111,000 min g −1 of metal–organic framework), even after exposure to moisture. The binding of benzene to the defect and open Zn(II) sites at low pressure has been visualized by diffraction, scattering and spectroscopy. This work highlights the importance of fine-tuning pore chemistry for designing adsorbents for the removal of air pollutants.

Chemistry↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electric‐Field‐Driven Reversal of Ferromagnetism in (110)‐Oriented, Single Phase, Multiferroic Co‐Substituted BiFeO 3 Thin Films

Abstract While multiferroic materials are attractive systems for the promise of ultra‐low‐power‐consumption computational technologies, electric‐field‐induced magnetization reversal is a key challenge for realizing devices at scale. Though significant research efforts have been working toward the realization of a material which couples ferroelectricity and ferromagnetism, there are few, even composite, systems which are practical for device scale applications at room temperature. Co‐substituted multiferroic BiFe 0.9 Co 0.1 O 3 is a promising candidate system, due to coupled ferroelectricity and weak ferromagnetism at room temperature. Here, it is theoretically indicated that the ferroic orders in this material are statically coupled, where an in‐plane 109° ferroelectric switching event can result in the reversal of this out‐of‐plane component of magnetization, and the electric field‐induced magnetization reversal is experimentally observed. Such an in‐plane poling configuration is particularly desirable for device applications.

Chemistry↗
DOE OSTI2026

Adsorption of hydroxamic acid ligands for improved extraction of rare earth elements from monazite ores

Efficient separation of rare earth element (REE) ores via froth flotation requires the development of novel ligands with enhanced adsorption capacity and selectivity. To realize these advances, understanding the mechanisms underlying interactions between the ligand and mineral surfaces is essential. This study systematically evaluates the adsorption behavior of alkyl- and aromatic alkyl-substituted hydroxamic acid ligands on monazite surfaces using complementary spectroscopic techniques, including UV–visible (UV–vis) spectroscopy, Raman spectroscopy, infrared spectroscopy, and vibrational sum frequency generation (SFG) spectroscopy, together with the ab initio molecular dynamics (AIMD) simulations. Among the studied ligands, octanohydroxamic acid (OHA) and 4-ethoxy-N,2-dihydroxybenzamide (EDHBA) exhibit high adsorption capacity under basic pH (8–10) by forming multilayers on the surface. OHA has a higher equilibrium adsorption capacity compared to EDHBA, but it forms a less stable multilayer susceptible to disruption in the presence of interfering ions. AIMD results show that OHA adopts a single stable chelating geometry, while EDHBA exhibits multiple binding modes involving distinct interactions with La surface atoms and phosphate-bound oxygens, resulting in more complex adsorption kinetics. The variations in surface binding and intermolecular interactions observed between alkyl and aromatic molecules influence the differences in adsorption kinetics, equilibrium adsorption capacities on the mineral surface, and their flotation performance. This work provides valuable insight into the adsorption mechanism of ligands at mineral interfaces, which is crucial for guiding the design of new ligands with enhanced separation performance.

Zhou, Muchu [ORNL] (ORCID:0000000182650215)↗
DOE OSTI2026

Improved Protein Semi-Synthesis Enables Biophysical Studies of Thioamide Destabilization of β-Sheet Interactions

Abstract Thioamides are natural post-translational modifications of the peptide backbone and can be introduced synthetically to probe protein folding or functionalize peptides for translational applications. In this work, we demonstrate that thioamide-containing peptides with C-terminal thioesters can be efficiently generated using Knorr pyrazole activation and used in subsequent native chemical ligation reactions to generate thioamide-containing proteins. We compare this method to acyl azide activation and find that both routes provide similar yields. We also investigate ultrasound-mediated desulfurization of the ligation site cysteine for potential advantages over chemical radical initiators. Scaling up our syntheses allows us to study thioamide perturbations to the β-sheet region of the B1 domain of protein G (GB1) as well as β-strand interactions in amyloid fibrils of the Parkinson’s disease protein α-synuclein. In both contexts, we observe dramatic destabilization of the β-sheet networks, manifested in decreased GB1 thermal stability and altered folding and slowed aggregation of α-synuclein. These findings illustrate the impact that a single atom substitution can have on cooperative hydrogen-bonding networks and prompt future study of both systems.

Yanagawa, Evan S. K. [University of Pennsylvania ,↗
DOE OSTI2026

Spectrograph stabilization using a single-delay interferometer on the Hale Telescope

We describe a technique for spectrograph stabilization useful when conventional mitigation techniques of vacuum tanks, thermal insulation, and laser frequency comb may be impractical, expensive, heavy, or bulky. This includes spectrographs on airborne platforms or mounted on telescopes where they suffer a changing gravity vector or other drifts. Placing a fixed-delay interferometer in series with a spectrograph forms an externally dispersed interferometer (EDI). This produces a uniform sinusoidal comb multiplying input spectrum, creating (through heterodyning) beats (moiré patterns). In Fourier space for low frequencies up to the comb frequency, the moiré generated signal counter-rotates to ordinary spectra under an unknown disperser wavenumber drift Δx. This generates a large negative feedback signal useful in a conceptual control loop, to converge rapidly to a stable spectrum and yield Δx. A modified EDI data analysis algorithm (“crossfading”) combines frequency-weighted moiré with conventional spectrum to cancel net output spectrum reaction to Δx. Needing only a single-delay, this is a practical improvement over prior crossfading analyses requiring multiple delays. We test crossfading on ThAr data near 4850 cm−1 taken on Hale telescope in an earlier project. In a single pass, we reduce drift 20 times. Using seven iterations, we reduce 0.5 cm−1 (31 km/s Doppler equivalent) drift to 4×10−7 cm−1 (2.5 cm/s). The interferometer delay can wander, because linearity of phase versus wavenumber interpolates science features between bracketing calibrating spectral references. Second, mathematically reversing the heterodyning effect doubles effective spectral resolution without changing disperser slit.

Erskine, David J [Lawrence Livermore National Labo↗