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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Acid-base bifunctional porous liquids

Basic solutions are essential for gas-involved catalytic transformations, yet their ultralow free volume limits gas solubility and diffusivity. Engineering permanent porosity in such reactive liquids has remained a longstanding challenge. Here, we introduce a surface-sacrifice strategy that incorporates Brønsted-acidic zeolite nanocrystals into strong organic bases to create permanently porous reactive liquids. Stereochemically controlled acid–base neutralization at the external zeolite surface forms a thin ionic solvation shell that stabilizes the dispersion while fully preserving the internal microporosity and crystallinity of the zeolite framework. The resulting basic media exhibit persistent microporosity, confirmed by inert-gas sorption, 129Xe nuclear magnetic resonance, neutron scattering, and theoretical simulations. These porous liquids show significantly enhanced catalytic performance in CO2 conversion and hydrogenation reactions. The coexisting acidic and basic sites further enable antagonistic cascade catalysis within a single liquid phase. This surface-sacrifice approach provides a general route to introduce permanent porosity into reactive media, enabling boosted gas transformations.

Qiu, Liqi [University of Tennessee, Knoxville (UTK↗
NASA NTRS1981

Voyager U.V. spectrometer observations of He 584 A dayglow at Jupiter

The intensity of Jupiter's He 584 A airglow has been measured by the Voyager UV spectrometers. The disk-averaged brightness is about 4 Rs and limb darkening is present. The intensity probably varies with longitude, the variation being out of phase with the H Lyman-alpha intensity bulge. Modelling of resonance scattering of the solar He 584 A line by Jupiter's atmosphere has shown that the hydrogen and helium emissions can be explained about equally well by at least two self-consistent scenarios involving the structure (temperature and eddy diffusion coefficient) and excitation of the atmosphere. All evidence points to a dramatic change of conditions in the Jovian atmosphere in the time between Pioneer and Voyager encounters.

Mcconnell, J. C.↗
NASA NTRS1986

The Berkeley EUV/FUV Shuttle Telescope - Observations of dust reflection in the FUV

Observations by the Berkeley EUV/FUV Shuttle Telescope of the FUV reflection from dust clouds are reported. Spectra of the diffuse UV background from regions of low and high hydrogen column density have been taken. The intensity of the continuum correlates well with the column density of neutral hydrogen, and the slope of this correlation is interpreted with a simple model of optically thin scattering to obtain a measurement of a combination of the albedo and asymmetry parameter in the FUV.

Hurwitz, Mark↗
NASA NTRS1992

Galileo Ultraviolet Spectrometer experiment

The Galileo ultraviolet spectrometer experiment uses data obtained by the Ultraviolet Spectrometer (UVS) mounted on the pointed orbiter scan platform and from the Extreme Ultraviolet Spectrometer (EUVS) mounted on the spinning part of the orbiter with the field of view perpendicular to the spin axis. The UVS is a Ebert-Fastie design that covers the range 113-432 nm with a wavelength resolution of 0.7 nm below 190 and 1.3 nm at longer wavelengths. The UVS spatial resolution is 0.4 deg x 0.1 deg for illuminated disk observations and 1 deg x 0.1 deg for limb geometries. The EUVS is a Voyager design objective grating spectrometer, modified to cover the wavelength range from 54 to 128 nm with wavelength resolution 3.5 nm for extended sources and 1.5 nm for point sources and spatial resolution of 0.87 deg x 0.17 deg. The EUVS instrument will follow up on the many Voyager UVS discoveries, particularly the sulfur and oxygen ion emissions in the Io torus and molecular and atomic hydrogen auroral and airglow emissions from Jupiter. The UVS will obtain spectra of emission, absorption, and scattering features in the unexplored, by spacecraft, 170-432 nm wavelength region. The UVS and EUVS instruments will provide a powerful instrument complement to investigate volatile escape and surface composition of the Galilean satellites, the Io plasma torus, micro- and macro-properties of the Jupiter clouds, and the composition structure and evolution of the Jupiter upper atmosphere.

Hord, C. W.↗
NASA NTRS2006

Description of Light Ion Production Cross Sections and Fluxes on the Mars Surface using the QMSFRG Model

The atmosphere of Mars significantly attenuates the heavy ion component of the primary galactic cosmic rays (GCR), however increases the fluence of secondary light ions (neutrons, and hydrogen and helium isotopes) because of particle production processes. We describe results of the quantum multiple scattering fragmentation (QMSFRG) model for the production of light nuclei through the distinct mechanisms of nuclear abrasion and ablation, coalescence, and cluster knockout. The QMSFRG model is shown to be in excellent agreement with available experimental data for nuclear fragmentation cross sections. We use the QMSFRG model and the space radiation transport code, HZETRN to make predictions of the light particle environment on the Martian surface at solar minimum and maximum. The radiation assessment detector (RAD) experiment will be launched in 2009 as part of the Mars Science Laboratory (MSL). We make predictions of the expected results for time dependent count-rates to be observed by RAD experiment. Finally, we consider sensitivity assessments of the impact of the Martian atmospheric composition on particle fluxes at the surface.

Cucinotta, Francis A.↗
NASA NTRS1986

Uranian H Ly-alpha emission - The interstellar wind source

IUE observation of Uranian emissions in hydrogen Lyman alpha (H Ly-alpha) over the past four years have recently been summarized by Clarke et al. (1985). Over this time period they find an average H Ly-alpha brightness of 1260 R which they estimate is composed of 200 R of solar scattered radiation and 1060 R from a collisional source. A third component, not considered by previous authors, is the reflection of H Ly-alpha emissions from the interstellar wind. Hydrogen in the interstellar wind forms an extended source of H Ly-alpha whose importance relative to the solar flux increases with distance from the sun. The present paper demonstrates that scattering of interstellar H Ly-alpha is more important than scattering of solar H Ly-alpha for reasonable values of H column abundance and, in fact, may make up 10-40 percent of the observed signal. Large H column abundances are still required to explain the H Ly-alpha brightness solely on the basis of resonant scattering; therefore it is likely that the emissions are due in part to collisional sources and in part to the scattering of interstellar H Ly-alpha with solar scattering playing a minor role.

Yelle, R. V.↗
NASA NTRS2021

Are Compton-thin AGNs Globally Compton Thin?

We select eight nearby active galactic nuclei (AGNs) which, based on previous work, appear to be Compton-thin in the line of sight. We model with MYTORUS their broadband X-ray spectra from 20 individual observations with Suzaku, accounting self-consistently for Fe Kα line emission, as well as direct and scattered continuum from matter with finite column density and solar Fe abundance. Our model configuration allows us to measure the global, out of the line of sight, equivalent hydrogen column density separately from that in the line of sight. For 5 out of 20 observations (in 3 AGNs) we find that the global column density is in fact ≳1.5 × 1024 per sq.cm, consistent with the distant scattering matter being Compton-thick. For a fourth AGN, two out of five observations are also consistent with being Compton-thick, although with large errors. Some of these AGNs have been reported to host relativistically broadened Fe Kα emission. Based on our modeling, the Fe Kα emission line is not resolved in all but two Suzaku observations, and the data can be fitted well with models that only include a narrow Fe Kα emission line.

P. Tzanavaris↗
DOE OSTI2020

Coupling of organic cation and inorganic lattice in methylammonium lead halide perovskites: Insights into a pressure-induced isostructural phase transition

Organic-inorganic hybrid metal-halide perovskite (OIHP) materials provide a tunable platform for engineering their optoelectronic properties. Although several high-pressure studies have been conducted from the OIHP family of single crystals and films, the exact nature of the dynamic coupling of the CH 3 NH 3 (MA) cation with the octahedral lattice framework and the mechanisms responsible for the structural phase transformation under pressure are not well captured. By combined photoluminescence (PL), synchrotron-based x-ray diffraction, and Raman-scattering studies as a function of pressure from methylammonium lead bromide (MAPbBr 3 ), we shed light on an isostructural phase transition due to the coupling of the MA cation and the PbBr 6 lattice through hydrogen bonding. The sharp discontinuities at ~ 1 GPa and ~ 3 GPa in the PL peak positions correlate with the structural changes observed in high-pressure XRD and Raman-scattering studies. The electronic band edge as a function of pressure is calculated within density-functional theory. The PL peak position, intensity and width of the excitonic peak show significant changes at 2 GPa, which corroborate the changes observed in high-pressure Raman-scattering studies. The frequencies of the lattice modes and the C-H/N-H bending and stretching modes of the MA cation show anomalous changes and other nuances at 2 GPa. The suppression of rotational and orientational disorder of the organic moiety is initiated at 2 GPa and the ordering is completed by 3.0 GPa, leading to an order-disorder type cubic II (Im$\overline{3}$) to orthorhombic ( Pnma ) phase transition. Along with the revelation of an isostructural transformation at 2 GPa, this paper highlights the impact of molecular vibrations on the electronic properties of MAPbBr 3 under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mesoscale fractal whey protein particles derived from microscale linear-shaped protein assemblies (Part 1): Manufacturing method and particle characteristics

Whey protein isolates (WPI) are widely used in processed foods for their versatile functional properties. Modifying the structural properties of proteins by assembling them into mesoscale or microscale particles may improve their functionality and broaden their applications. This study aims to manufacture and characterize mesoscale whey protein particles (WPP) derived from WPI. Two types of WPP, WPP1 (0.05 mL/min) and WPP2 (0.25 mL/min), were prepared through a multistep approach involving liquid antisolvent (LAS) precipitation, heat treatment, and microfluidization. Liquid antisolvent precipitation was performed by injecting a 20% (wt/vol) WPI dispersion (pH 7) into an ethanol-glycerol mixture (75:25, vol/vol) under laminar flow, followed by heat treatment at 80°C for 20 min as a particle hardening step. This process produced stable fiber- and ribbon-shaped whey protein assemblies (WPA), which served as precursors to WPP. Subsequent microfluidization (150 MPa, 6 passages) reduced the size of WPA, yielding mesoscale WPP with irregular morphologies and a more uniform size distribution, as revealed by microscopy and dynamic light scattering. ζ-Potential and fluorescence labeling indicated higher surface charge and surface hydrophobicity of WPP compared with untreated WPI. The WPP showed internal mass fractal and surface fractal structures at larger length scales, analyzed using small-angle X-ray scattering. Fourier transform infrared spectroscopy demonstrated an increased fraction of intermolecular β-sheets in WPP, suggesting that hydrogen bonding contributed to their formation. Gel electrophoresis confirmed that disulfide bonds served as the primary cross-links stabilizing the WPP structure. Furthermore, turbidity measurements showed that WPP exhibited superior colloidal phase stability compared with untreated WPI and maintained high colloidal stability under both acidic and neutral pH conditions.

Antisolvent precipitation↗
DOE OSTI2020

Activation and surface reactions of CO and H 2 on ZnO powders and nanoplates under CO hydrogenation reaction conditions

Here, activation and surface reactions of CO and H 2 on ZnO powders and nanoplates under CO hydrogenation reaction conditions were (quasi) in situ studied using temperature programmed surface reaction spectra, diffuse reflectance Fourier transform infrared spectroscopy, inelastic neutron scattering spectroscopy and electron paramagnetic resonance. CO undergoes disproportion reaction to produce gaseous CO 2 and surface carbon adatoms, and adsorbs to form surface formate species. H 2 adsorption forms dominant irreversibly-adsorbed surface hydroxyl groups and interstitial H species and very minor surface Zn-H species. Surface formate species and hydroxyl groups react to produce CO 2 and H 2 , while surface carbon adatoms are hydrogenated by surface Zn-H species sequentially to produce CH(a), CH 2 (a), CH 3 (a) and eventually gaseous CH 4 . The ZnO nanoplates, exposing a higher fraction of Zn-ZnO(0001) and O-ZnO(000–1) polar facets, are more active than the ZnO powders to catalyze CO hydrogenation to CH 4 . These results provide fundamental understanding of the reaction mechanisms and structural effects of CO hydrogenation reaction catalyzed by ZnO-based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

A global thermospheric model based on mass spectrometer and incoherent scatter data MSIS. II - Composition

Measurements of O, He, and Ar from neutral gas mass spectrometers on four satellites (Ogo 6, San Marco 3, Aeros A, and AEC-C) and inferred oxygen and hydrogen densities from an ion mass spectrometer on AE-C have been combined with a neutral temperature and nitrogen density model to produce a global model of thermospheric composition in terms of inferred variations at 120 km. The data set covers the time period from mid-1969 to mid-1975. The MSIS (mass spectrometer and incoherent scatter data) model is compared with the Ogo 6 model (Hedin et al., 1974). Ar variations at 120 km tend to be in phase with temperature variations and inverse to the He, O, and H variations.

Hedin, A. E.↗
DOE OSTI2025

Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering

Enhancing proton transport in polymer electrolytes is crucial for advancing next-generation solid-state batteries, yet our understanding of proton conductivity in nonaqueous environments remains limited due to a lack of atomic-scale insights. Here, in this study, we investigated the atomic-scale dynamics of 1,2,3-triazole, a small molecule capable of dynamic hydrogen bonding, as a model system for proton hopping in nonaqueous environments. Using the real-space correlation function determined by the double Fourier transformation of inelastic neutron scattering spectra, we identified that the self-motion of protons and intermolecular dynamics occur on comparable time scales. Furthermore, we observed that the activation energy associated with the intermolecular dynamics matches the energy barrier for molecular rotations determined through Density Functional Theory calculations. These findings underscore the importance of controlling molecular dynamics at the atomic scale to control proton transport. Additionally, we demonstrated that intermolecular dynamics in systems involving protons can be studied using inelastic neutron scattering even without deuteration, thereby providing a broader avenue for studying atomic-scale dynamics in soft matter systems.

Shinohara, Yuya [Oak Ridge National Laboratory (OR↗
DOE OSTI2021

Direct Structural Evidence for Interfacial Gradients in Asymmetric Polymer Nanocomposite Blends

Understanding the complex structure of polymer blends filled with nanoparticles (NPs) is key to design their macroscopic properties. In this work, the spatial distribution of hydrogenated (H) and deuterated (D) polymer chains asymmetric in mass is studied by small-angle neutron scattering. Depending on the chain mass, a qualitatively new large-scale organization of poly(vinyl acetate) chains beyond the random-phase approximation is evidenced in nanocomposites with attractive polymer–silica interactions. The silica is found to systematically induce bulk segregation. Only with long H-chains, a strong scattering signature is observed in the q range of the NP size: it is the sign of interfacial isotopic enrichment, that is, of contrasted polymer shells close to the NP surface. A quantitative model describing both the bulk segregation and the interfacial gradient (over ca. 10–20 nm depending on the NP size) is developed, showing that both are of comparable strength. In all cases, NP surfaces trap the polymer blend in a non-equilibrium state, with preferential adsorption around NPs only if the chain length and isotopic preference toward the surface combine their entropic and enthalpic driving forces. This structural evidence for interfacial polymer gradients will open the road for quantitative understanding of the dynamics of many-chain nanocomposite systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Synthetic Access to a Framework-Stabilized and Fully Sulfided Analogue of an Anderson Polyoxometalate that is Catalytically Competent for Reduction Reactions

Polyoxometalates (POMs) featuring 7, 12, 18, or more redox-accessible transition metal ions are ubiquitous as selective catalysts, especially for oxidation reactions. The corresponding synthetic and catalytic chemistry of stable, discrete, capping-ligand-free polythiometalates (PTMs), which could be especially attractive for reduction reactions, is much less well developed. Among the challenges are the propensity of PTMs to agglomerate and the tendency for agglomeration to block reactant access of catalyst active sites. Nevertheless, the pervasive presence of transition metal sulfur clusters metalloenzymes or cofactors that catalyze reduction reactions and the justifiable proliferation of studies of two-dimensional (2D) metal-chalcogenides as reduction catalysts point to the promise of well-defined and controllable PTMs as reduction catalysts. Here, we report the fabrication of agglomeration-immune, reactant-accessible, capping-ligand-free Co II Mo 6 IV S 24 n– clusters as periodic arrays in a water-stable, hierarchically porous Zr-metal–organic framework (MOF; NU1K) by first installing a disk-like Anderson polyoxometalate, Co III Mo 6 VI O 24 m– , in size-matched micropores where the siting is established via difference electron density (DED) X-ray diffraction (XRD) experiments. Flowing H 2 S, while heating, reduces molybdenum(VI) ions to Mo(IV) and quantitatively replaces oxygen anions with sulfur anions (S 2– , HS – , S 2 2– ). DED maps show that MOF-templated POM-to-PTM conversion leaves clusters individually isolated in open-channel-connected micropores. Importantly, the structure of the immobilized cluster as determined, in part, by X-ray photoelectron spectroscopy (XPS), X-ray absorption fine structure (XAFS) analysis, and pair distribution function (PDF) analysis of total X-ray scattering agrees well with the theoretically simulated structure. PTM@MOF displays both electrocatalytic and photocatalytic competency for hydrogen evolution. Nevertheless, the initially installed PTM appears to be a precatalyst, gaining competency only after the loss of ~3 to 6 sulfurs and exposure to hydride-forming metal ions.

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

Functional Design of Peptide Materials Based on Supramolecular Cohesion

Peptide materials offer a broad platform to design biomimetic soft matter, and filamentous networks that emulate those in extracellular matrices and the cytoskeleton are among the important targets. Given the vast sequence space, a combination of computational approaches and readily accessible experimental techniques is required to design peptide materials efficiently. Here, we report here on a strategy that utilizes this combination to predict supramolecular cohesion within filaments of peptide amphiphiles, a property recently linked to supramolecular dynamics and consequently bioactivity. Using established coarse-grained simulations on 10,000 randomly generated peptide sequences, we identified 3500 likely to self-assemble in water into nanoscale filaments. Atomistic simulations of small clusters were used to further analyze this subset of sequences and identify mathematical descriptors that are predictive of intermolecular cohesion, which was the main purpose of this work. We arbitrarily selected a small cohort of these sequences for chemical synthesis and verified their fiber morphology. With further characterization, we were able to link the latent heat associated with fiber to micelle transitions, an indicator of cohesion and potential supramolecular dynamicity within the filaments, to calculated hydrogen bond densities in the simulation clusters. Based on validation from in situ synchrotron X-ray scattering and differential scanning calorimetry, we conclude that the phase transitions can be easily observed by very simple polarized light microscopy experiments. We are encouraged by the methodology explored here as a relatively low-cost and fast way to design potential functions of peptide materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Equation of State and Spin Crossover of (Al, Fe)–Phase H

The transport of hydrogen into Earth's deep interior may have an impact on lower mantle dynamics as well as on the seismic signature of subducted material. Due to the stability of the hydrous phases δ-AlOOH (delta phase), MgSiO 2 (OH) 2 (phase H), and ε-FeOOH at high temperatures and pressures, their solid solutions may transport significant amounts of hydrogen as deep as the core-mantle boundary. Here we have constrained the equation of state, including the effects of a spin crossover in the Fe 3+ atoms, of (Al, Fe)-phase H: Al 0.84 Fe 3+ 0.07 Mg 0.02 Si 0.06 OOH, using powder X-ray diffraction measurements to 125 GPa, supported by synchrotron Mössbauer spectroscopy measurements on (Al, Fe)-phase H and δ-(Al, Fe)OOH. The changes in spin state of Fe 3+ in (Al, Fe)-phase H results in a significant decrease in bulk sound velocity and occurs over a different pressure range (48–62 GPa) compared with δ-(Al, Fe)OOH (32–40 GPa). Changes in axial compressibilities indicate a decrease in the compressibility of hydrogen bonds in (Al, Fe)-phase H near 30 GPa, which may be associated with hydrogen bond symmetrization. The formation of (Al, Fe)-phase H in subducted oceanic crust may contribute to scattering of seismic waves in the mid-lower mantle (~1,100–1,550 km). Accumulation of 1–4 wt.% (Al, Fe)-phase H could reproduce some of the seismic signatures of large, low seismic-velocity provinces. Our results suggest that changes in the electronic structure of phases in the (δ-AlOOH)-(MgSiO 2 (OH) 2 )-(ε-FeOOH) solid solution are sensitive to composition and that the presence of these phases in subducted oceanic crust could be seismically detectable throughout the lower mantle.

58 GEOSCIENCES↗
NASA NTRS1990

Photospheres of hot stars. IV - Spectral type O4

The basic stellar parameters of a supergiant (Zeta Pup) and two main-sequence stars, 9 Sgr and HD 46223, at spectral class O4 are determined using line profile analysis. The stellar parameters are determined by comparing high signal-to-noise hydrogen and helium line profiles with those from stellar atmosphere models which include the effect of radiation scattered back onto the photosphere from an overlying stellar wind, an effect referred to as wind blanketing. At spectral class O4, the inclusion of wind-blanketing in the model atmosphere reduces the effective temperature by an average of 10 percent. This shift in effective temperature is also reflected by shifts in several other stellar parameters relative to previous O4 spectral-type calibrations. It is also shown through the analysis of the two O4 V stars that scatter in spectral type calibrations is introduced by assuming that the observed line profile reflects the photospheric stellar parameters.

Bohannan, Bruce↗