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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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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

3-O-Methyltolcapone and Its Lipophilic Analogues Are Potent Inhibitors of Transthyretin Amyloidogenesis with High Permeability and Low Toxicity

Transthyretin (TTR) is an amyloidogenic homotetramer involved in the transport of thyroxine in blood and cerebrospinal fluid. To date, more than 130 TTR point mutations are known to destabilise the TTR tetramer, leading to its extracellular pathological aggregation accumulating in several organs, such as heart, peripheral and autonomic nerves, and leptomeninges. Tolcapone is an FDA-approved drug for Parkinson’s disease that has been repurposed as a TTR stabiliser. We characterised 3-O-methyltolcapone and two newly synthesized lipophilic analogues, which are expected to be protected from the metabolic glucuronidation that is responsible for the lability of tolcapone in the organism. Immunoblotting assays indicated the high degree of TTR stabilisation, coupled with binding selectivity towards TTR in diluted plasma of 3-O-methyltolcapone and its lipophilic analogues. Furthermore, in vitro toxicity data showed their several-fold improved neuronal and hepatic safety compared to tolcapone. Calorimetric and structural data showed that both T4 binding sites of TTR are occupied by 3-O-methyltolcapone and its lipophilic analogs, consistent with an effective TTR tetramer stabilisation. Moreover, in vitro permeability studies showed that the three compounds can effectively cross the blood-brain barrier, which is a prerequisite for the inhibition of TTR amyloidogenesis in the cerebrospinal fluid. Our data demonstrate the relevance of 3-O-methyltolcapone and its lipophilic analogs as potent inhibitors of TTR amyloidogenesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Theoretical Prediction of Thermal Expansion Anisotropy for Y 2 Si 2 O 7 Environmental Barrier Coatings Using a Deep Neural Network Potential and Comparison to Experiment

Environmental barrier coatings (EBCs) are an enabling technology for silicon carbide (SiC)-based ceramic matrix composites (CMCs) in extreme environments such as gas turbine engines. However, the development of new coating systems is hindered by the large design space and difficulty in predicting the properties for these materials. Density Functional Theory (DFT) has successfully been used to model and predict some thermodynamic and thermo-mechanical properties of high-temperature ceramics for EBCs, although these calculations are challenging due to their high computational costs. In this work, we use machine learning to train a deep neural network potential (DNP) for Y 2 Si 2 O 7 , which is then applied to calculate the thermodynamic and thermo-mechanical properties at near-DFT accuracy much faster and using less computational resources than DFT. We use this DNP to predict the phonon-based thermodynamic properties of Y 2 Si 2 O 7 with good agreement to DFT and experiments. We also utilize the DNP to calculate the anisotropic, lattice direction-dependent coefficients of thermal expansion (CTEs) for Y 2 Si 2 O 7 . Molecular dynamics trajectories using the DNP correctly demonstrate the accurate prediction of the anisotropy of the CTE in good agreement with the diffraction experiments. In the future, this DNP could be applied to accelerate additional property calculations for Y 2 Si 2 O 7 compared to DFT or experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magnetic and Impedance Analysis of Fe 2 O 3 Nanoparticles for Chemical Warfare Agent Sensing Applications

A dire need for real-time detection of toxic chemical compounds exists in both civilian and military spheres. In this paper, we demonstrate that inexpensive, commercially available Fe 2 O 3 nanoparticles are capable of selective sensing of chemical warfare agents (CWAs) using frequency-dependent impedance spectroscopy, with additional potential as an orthogonal magnetic sensor. X-ray magnetic circular dichroism analysis shows that Fe 2 O 3 nanoparticles possess moderately lowered moment upon exposure to 2-chloroethyl ethyl sulfide (2-CEES) and diisopropyl methylphosphonate (DIMP) and significantly lowered moment upon exposure to dimethyl methylphosphonate (DMMP) and dimethyl chlorophosphate (DMCP). Associated X-ray absorption spectra confirm a redox reaction in the Fe 2 O 3 nanoparticles due to CWA structural analog exposure, with differentiable energy-dependent features that suggest selective sensing is possible, given the correct method. Impedance spectroscopy performed on samples dosed with DMMP, DMCP, and tabun (GA, chemical warfare nerve agent) showed strong, differentiable, frequency-dependent responses. The frequency profiles provide unique “shift fingerprints” with which high specificity can be determined, even amongst similar analytes. The results suggest that frequency-dependent impedance fingerprinting using commercially available Fe 2 O 3 nanoparticles as a sensor material is a feasible route to selective detection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

ACCESS: A Visual to Near-infrared Spectrum of the Hot Jupiter WASP-43b with Evidence of H{sub 2}O, but No Evidence of Na or K

We present a new ground-based visual transmission spectrum of the hot Jupiter WASP-43b, obtained as part of the ACCESS Survey. The spectrum was derived from four transits observed between 2015 and 2018, with combined wavelength coverage between 5300 and 9000 Å and an average photometric precision of 708 ppm in 230 Å bins. We perform an atmospheric retrieval of our transmission spectrum combined with literature Hubble Space Telescope/WFC3 observations to search for the presence of clouds/hazes as well as Na, K, Hα, and H{sub 2}O planetary absorption and stellar spot contamination over a combined spectral range of 5318–16420 Å. We do not detect a statistically significant presence of Na i or K i alkali lines, or Hα in the atmosphere of WASP-43b. We find that the observed transmission spectrum can be best explained by a combination of heterogeneities on the photosphere of the host star and a clear planetary atmosphere with H{sub 2}O. This model yields a log evidence of 8.26 ± 0.42 higher than a flat (featureless) spectrum. In particular, the observations marginally favor the presence of large, low-contrast spots over the four ACCESS transit epochs with an average covering fraction f{sub het}=0.27{sub −0.16}{sup +0.42} and temperature contrast ΔT = 132 K ± 132 K. Within the planet’s atmosphere, we recover a log H{sub 2}O volume mixing ratio of −2.78{sub −1.47}{sup +1.38}, which is consistent with previous H{sub 2}O abundance determinations for this planet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Bioverse: A Comprehensive Assessment of the Capabilities of Extremely Large Telescopes to Probe Earth-like O 2 Levels in Nearby Transiting Habitable-zone Exoplanets

Molecular oxygen is a strong indicator of life on Earth and may indicate biological processes on exoplanets too. Recent studies proposed that Earth-like O 2 levels might be detectable on nearby exoplanets using high-resolution spectrographs on future extremely large telescopes (ELTs). However, these studies did not consider constraints like relative velocities, planet occurrence rates, and target observability. We expanded on past studies by creating a homogeneous catalog of 286,391 main-sequence stars within 120 pc using Gaia DR3 and used the Bioverse framework to simulate the likelihood of finding nearby transiting Earth analogs. We also simulated a survey of M dwarfs within 20 pc accounting for η ⊕ estimates, transit probabilities, relative velocities, and target observability to determine how long ELTs and theoretical 50–100 m ground-based telescopes need to observe to probe for Earth-like O 2 levels with an R = 100,000 spectrograph. This would only be possible within 50 yr for up to ~21% of nearby M-dwarf systems if a suitable transiting habitable-zone Earth analog was discovered, assuming signals from every observable partial transit from each ELT can be combined. If so, Earth-like O 2 levels could be detectable on TRAPPIST-1 d–g within 16–55 yr, respectively, and about half that time with an R = 500,000 spectrograph. These results have important implications for whether ELTs can survey nearby habitable-zone Earth analogs for O 2 via transmission spectroscopy. Our work provides the most comprehensive assessment to date of the ground-based capabilities to search for life beyond the solar system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Magnetite (Fe 3 O 4 )—multiwalled carbon nanotube composite structures with performance as high rate electrode materials for Li-ion batteries

A method of synthesizing an electrode material for lithium ion batteries from Fe 3 O 4 nanoparticles and multiwalled carbon nanotubes (MWNTs) to yield (Fe 3 O 4 -NWNTs) composite heterostructures. The method includes linking the Fe 3 O 4 nanoparticles and multiwalled carbon nanotubes using a π-π interaction synthesis process to yield the composite heterostructure electrode material. Since Fe 3 O 4 has an intermediate voltage, it can be considered an anode (when paired with a higher voltage material) or a cathode (when paired with a lower voltage material).

Wong, Stanislaus↗
DOE OSTI2024

CROCUS High-Frequency Measurements of CO₂, H₂O, Wind, and Temperature at University of Illinois Chicago

As of April 9, 2026: this dataset is currently being versioned to include data up to March 31, 2026. Once the versioning process is complete, new data files will be available for access. The dataset metadata will also be updated to reflect the data availability of the new data being versioned. Raw atmospheric measurements collected at the University of Illinois Chicago (UIC) as part of the Community Research on Climate and Urban Science (CROCUS) project. The data includes high-frequency measurements of carbon dioxide (CO₂) concentration, water vapor (H₂O) concentration, wind speed (U, V, W components), temperature, and atmospheric pressure. These raw data are recorded by the LI-7500DS Open Path CO₂/H₂O Analyzer and a sonic anemometer at a 10 Hz acquisition frequency, providing the necessary inputs for calculating fluxes of CO₂, H₂O, heat, and momentum. In addition to gas concentration measurements, the dataset includes diagnostic information from the instruments, including absorptance, sample and reference signals, and diagnostic values. The data were collected to study urban atmospheric conditions and contribute to flux calculations for urban climate research. These measurements form the basis for calculating 30-minute average fluxes of key atmospheric variables using the eddy covariance method. This dataset provides critical raw input data for researchers interested in atmospheric fluxes, urban air quality, and the interaction between the urban environment and atmospheric processes. The data is part of the U.S. Department of Energy’s Biological and Environmental Research (BER) program, under the CROCUS Urban Integrated Field Laboratory (UIFL) project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Chemical and Electronic Structure at the Interface between a Sputter-Deposited Zn(O,S) Buffer and a Cu(In,Ga)(S,Se) 2 Solar Cell Absorber

The chemical and electronic structure of the interface between a sputter-deposited Zn(O,S) buffer layer and an industrial Cu(In,Ga)(S,Se) 2 (CIGSSe) absorber for thin-film solar cells is investigated with X-ray and UV photoelectron spectroscopy, inverse photoemission spectroscopy, and X-ray emission spectroscopy. We find a CIGSSe absorber surface band gap of 1.61 (±0.14) eV, which is significantly increased as compared to the minimal value derived with bulk-sensitive methods (≈1.1 eV). We find no indication for diffusion of absorber elements into the buffer layer. Surface- and bulk-sensitive measurements of the buffer layer suggest the presence of S-Zn and S-O bonds in the Zn(O,S) layer. We find that the naturally existing downward band bending toward the CIGSSe absorber surface is increased by the formation of the interface, likely enhancing carrier separation under illumination. We also derive a flat conduction band alignment, in line with the reported high conversion efficiencies of corresponding large-area solar cells.

14 SOLAR ENERGY↗
DOE OSTI2021

Local ordering in disordered Nd x Zr 1-x O 2-0.5x pyrochlore as observed using neutron total scattering

Pyrochlore complex oxides (A 2 B 2 O 7 ) are an important class of fluorite-derivative ceramics with exceptional chemical and structural versatility which make them ideal model systems for studying disordering mechanisms over a range of spatial scales. Here, neutron total scattering methods were used to analyze the structural behavior in the non-stoichiometric series Nd x Zr 1-x O 2-0.5x (0.5 ≤ x ≤ 0.23) as a function of Nd content, x. Characterization of the structure functions using Rietveld refinement and the pair distribution functions with small-box refinement reveal complex disordering pathways; the average, long-range phase changes over a very narrow compositional range from pyrochlore ($Fd\bar{3}m$) to defect fluorite ($Fm\bar{3}m$) through full randomization of the cation and anion sublattices at x ~ 0.31, while the local, short-range structure continuously adopts a weberite-type atomic arrangement (C222 1 ). Comparison to a previously studied Ho 2 Ti 2-x Zr x O 7 solid solution series reveals how changes in chemical composition and stoichiometry modify defect formation and determine how disordering progresses across different length scales in pyrochlore oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Engineering an aldoxime dehydratase with high activity and isomer tolerance for biosynthesis of an O -protected primary cyanohydrin

O-protected primary cyanohydrins (glycolonitriles) are important building blocks for many difunctionalized compounds and precursors to known bioactive molecules. Their synthesis, however, utilizes toxic cyanide, which raises significant safety concerns for industrial synthesis. Here, in this study, we present a cyanide-free enzymatic synthesis of an o-benzyl protected primary cyanohydrin from an (E)- or (Z)-α-oxygen protected aldoxime using an engineered aldoxime dehydratase enzyme from Bacillus sp. OxB-1 (OxdB). In contrast to many evolved enzymes that tend to “specialize” as their activity increases, we used directed evolution to engineer OxdB for efficient dehydration of both isomers in a mixture of (E)- or (Z)-α-oxygen aldoximes with high activity and substrate loading to achieve near quantitative yield. Using this enzyme, we further demonstrate a cyanide-free chemoenzymatic pathway to an o-protected primary cyanohydrin starting from a readily available aldehyde, where the aldehyde is first condensed with hydroxylamine, followed by dehydration using our evolved enzyme. This pathway was readily scaled up to 1 g scale with high substrate loading, demonstrating its utility in industrial synthesis of these important building block functional groups.

Aldoxime dehydratase↗
DOE OSTI2023

Glassy correlated state induced by disorder in the frustrated antiferromagnet Tb 2 Zr 2 O 7

Here, we study the low-temperature thermomagnetic properties of the polycrystalline material Tb 2 Zr 2 O 7 through ac susceptibility and specific heat measurements. This zirconate displays a defect-fluorite structure in which the magnetic Tb 3+ and nonmagnetic Zr 4+ cations sit randomly on the same metal sublattice. No long-range magnetic order is found down to 100 mK, although dominant antiferromagnetic interactions are observed and the spins remain dynamic down to the lowest temperatures investigated. We observed a frequency-dependent peak around 2.5 K which is well described by many models of a canonical spin-glass transition. In-field specific heat measurements and the recovered entropy of the system R ln(4) suggest a two doublets ground state separated by 7 K. Comparisons to the pyrochlores Tb 2 Ti 2 O 7 and Tb 2 Hf 2 O 7 reinforce the collective spin-glass-type behavior and the opening for discussions of an exotic Coulomb phase in this material.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spectroscopic study and lifetime measurement of the 6d7p 3 F 2 o state of radium

We report a method for the precision measurement of the oscillator strengths and the branching fractions of the decay channels of the 6d7p 3 F 2 o state in 226 Ra. Here, this method exploits a set of metastable states present in Ra, allowing a measurement of the oscillator strengths that does not require knowledge of the number of atoms in the atomic beam. We measure the oscillator strengths and the branching fractions for decays from the 6d7p 3 F 2 o state to the 7s6d 3 D 1 , 7s6d 3 D 2 , and 7s6d 1 D 2 states and constrain the branching fraction to the 7s6d 3 D 3 state to be less than 0.4% (68% confidence limit). The lifetime of the 3 F 2 o state is determined to be 15 ± 4 ns.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

High-Field Magnetoelectric and Spin-Phonon Coupling in Multiferroic (NH 4 ) 2 [FeCl 5 ·(H 2 O)]

We combine high field polarization, magneto-infrared spectroscopy, and lattice dynamics calculations with prior magnetization to explore the properties of (NH 4 ) 2 [FeCl 5 ·(H 2 O)]-a type II molecular multiferroic in which the mixing between charge, structure, and magnetism is controlled by intermolecular hydrogen and halogen bonds. Electric polarization is sensitive to the series of field-induced spin reorientations, increasing linearly with the field and reaching a maximum before collapsing to zero across the quasi-collinear to collinear-sinusoidal reorientation due to the restoration of inversion symmetry. Magnetoelectric coupling is on the order of 1.2 ps/m for the P∥c, H∥c configuration between 5 and 25 T at 1.5 K. In this range, the coupling takes place via an orbital hybridization mechanism. Other forms of mixing are active in (NH 4 ) 2 [FeCl 5 ·(H 2 O)] as well. Magneto-infrared spectroscopy reveals that all of the vibrational modes below 600 cm –1 are sensitive to the field-induced transition to the fully saturated magnetic state at 30 T. We analyze these local lattice distortions and use frequency shifts to extract spin-phonon coupling constants for the Fe–O stretch, Fe–OH 2 rock, and NH 4 + libration. Inspection also reveals subtle symmetry breaking of the ammonium counterions across the ferroelectric transition. Here, the coexistence of such varied mixing processes in a platform with intermolecular hydrogen- and halogen-bonding opens the door to greater understanding of multiferroics and magnetoelectrics governed by through-space interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Magnetic La 0.7 Sr 0.3 MnO 3 Membranes Synthesized by Etching a Sr 3 Al 2 O 6 Sacrificial Layer Using an Intermediary Manganite Protection Layer

The integration of perovskite oxides onto flexible substrates has witnessed significant advancements owing to the development of an epitaxial lift-off technique utilizing a Sr 3 Al 2 O 6 sacrificial layer. However, Sr 3 Al 2 O 6 is susceptible to instability in both air and high-temperature oxygen atmospheres, potentially leading to degradation during the growth of the functional oxide layer. In this study, we investigate the use of an oxygen-deficient La 0.7 Sr 0.3 MnO 3 as capping layer, and demonstrate its ability to stabilize Sr 3 Al 2 O 6 films in ambient air. We successfully synthesized freestanding La 0.7 Sr 0.3 MnO 3 membranes by etching this sacrificial layer and transferring them onto flexible polymer substrates. Importantly, the magnetic properties of the La 0.7 Sr 0.3 MnO 3 films are preserved in these membranes. Furthermore, our results underline that employing a thin manganite capping layer ensures both high structural quality and the preservation of functional properties in the resulting membranes.

Deposition↗
DOE OSTI2024

Phonon-mediated temperature dependence of Er 3+ optical transitions in Er 2 O 3

Characterization of the atomic level processes that determine optical transitions in emerging materials is critical to the development of new platforms for classical and quantum networking. Such understanding often emerges from studies of the temperature dependence of the transitions. We report measurements of the temperature dependent Er 3+ photoluminescence in single crystal Er 2 O 3 thin films epitaxially grown on Si(111) focused on transitions that involve the closely spaced Stark-split levels. Radiative intensities are compared to a model that includes relevant Stark-split states, single phonon-assisted excitations, and the well-established level population redistribution due to thermalization. This approach, applied to the individual Stark-split states and employing Er 2 O 3 specific single-phonon-assisted excitations, gives good agreement with experiment. This model allows us to demonstrate the difference in the electron-phonon coupling of the 4 S 3/2 and 2 H 11/2 states of Er 3+ in E 2 O 3 and suggests that the temperature dependence of Er 3+ emission intensity may vary significantly with small shifts in the wavelength (~0.1 nm) of the excitation source.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Unravelling chemical pathways of H 2 on Ga 2 O 3 surfaces with spectro-electrochemistry

This work highlights the capability of coupled spectroscopic and electrochemical techniques to probe dynamic surface processes under realistic operating conditions. By simultaneously employing in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and electrochemical impedance spectroscopy (EIS), we elucidate the mechanistic interaction between Ga 2 O 3 and hydrogen under elevated temperatures in a low-oxygen environment. This novel spectro-electrochemical approach allows chemistry to be correlated with the surface charge density of Ga 2 O 3 . Our results reveal a concentration-dependent transition in reaction pathway. At low concentrations, hydrogen reacts with ambient oxygen to form surface hydroxyls. At intermediate concentrations, hydrogen interacts with surface adsorbed oxygen to generate hydroxyl groups along with reducing the surface. Finally, at high H 2 concentrations, hydrogen reduces both hydroxyls and surface oxygen, leading to a highly conductive grain surface. As a result, hydrides form on the reduced Ga 2 O 3 surface. The gained insights are relevant for heterogeneous catalysis and gas sensing.

08 HYDROGEN↗
DOE OSTI2021

Magnetic excitations of the hybrid multiferroic (ND 4 ) 2 FeCl 5 ·D 2 O

We report a comprehensive inelastic neutron scattering study of the hybrid molecule-based multiferroic compound ( ND 4 ) 2 FeCl 5 · D 2 O in the zero-field incommensurate cycloidal phase and the high-field quasicollinear phase. The spontaneous electric polarization changes its direction concurrently with the field-induced magnetic transition, from mostly aligned with the crystallographic a axis to the c axis. To account for such a change in polarization direction, the underlying multiferroic mechanism was proposed to switch from the spin-current model induced via the inverse Dzyaloshinskii-Moriya interaction to the p - d hybridization model. We perform a detailed analysis of the inelastic neutron data of ( ND 4 ) 2 FeCl 5 · D 2 O using linear spin-wave theory to quantify magnetic interaction strengths and investigate the possible impact of different multiferroic mechanisms on the magnetic couplings. Overall our result reveals that the spin dynamics of both multiferroic phases can be well described by a Heisenberg Hamiltonian with easy-plane anisotropy. We do not find notable differences between the optimal model parameters of the two phases. The hierarchy of exchange couplings and the balance among frustrated interactions remain the same between two phases, suggesting that magnetic interactions in ( ND 4 ) 2 FeCl 5 · D 2 O are much more robust than the electric polarization in response to delicate reorganizations of the electronic degrees of freedom in an applied magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantifying resonance behavior in the fusion of O 17 with C 12 at above-barrier energies

Recent measurement of the fusion excitation function for 17 O + 12 C reported the significant suppression of the fusion cross section at E c.m. ≈ 14 MeV. This suppression was hypothesized to signal the existence of a 16 O + n + 12 C molecular configuration. Using the active-target detector MuSIC@Indiana provided an effective means of reexamining the fusion excitation function for 17 O + 12 C.The accuracy of this thick-target measurement is strengthened through comparison with the thin-target measurement of the excitation function for 17 F + 12 C. Furthermore, the result provides important information about the dependence of the average fusion cross section for the oxygen isotopic chain on neutron excess.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗