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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Biomembrane Structure and Material Properties Studied With Neutron Scattering

Cell membranes and their associated structures are dynamical supramolecular structures where different physiological processes take place. Detailed knowledge of their static and dynamic structures is therefore needed, to better understand membrane biology. The structure–function relationship is a basic tenet in biology and has been pursued using a range of different experimental approaches. In this review, we will discuss one approach, namely the use of neutron scattering techniques as applied, primarily, to model membrane systems composed of lipid bilayers. An advantage of neutron scattering, compared to other scattering techniques, is the differential sensitivity of neutrons to isotopes of hydrogen and, as a result, the relative ease of altering sample contrast by substituting protium for deuterium. This property makes neutrons an ideal probe for the study of hydrogen-rich materials, such as biomembranes. In this review article, we describe isotopic labeling studies of model and viable membranes, and discuss novel applications of neutron contrast variation in order to gain unique insights into the structure, dynamics, and molecular interactions of biological membranes. We specifically focus on how small-angle neutron scattering data is modeled using different contrast data and molecular dynamics simulations. We also briefly discuss neutron reflectometry and present a few recent advances that have taken place in neutron spin echo spectroscopy studies and the unique membrane mechanical data that can be derived from them, primarily due to new models used to fit the data.

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

Neutron scattering study of tantalum dihydride

A single-phase sample of Ta H 2.2 ( 1 ) with a hexagonal close-packed metal lattice (hcp; space group P 6 3 / m m c ) was synthesized under a hydrogen pressure of 9 GPa and a temperature of 100 °C; quenched to the liquid nitrogen temperature; recovered to ambient pressure and studied by neutron diffraction (ND) and inelastic neutron scattering (INS). The ND study showed that hydrogen atoms occupied one half of the tetrahedral (T) and all octahedral (O) interstitial sites in the hcp lattice of Ta atoms. The arrangement of the H atoms over the T sites was proven to be ordered, which lowered the symmetry of the full crystal structure of the dihydride to P 6 3 m c . Due to the resulting asymmetry in the local environment of the O sites, the H atoms were considerably displaced from the centers of these sites along the z axis, away from the H atoms occupying the neighboring T sites. The INS study demonstrated that the potential wells for H atoms at both the T and O sites are highly anharmonic and anisotropic. Thus it is shown that the potential wells at the O sites are softer along the z axis than in the x , y plane, while the T sites show opposite anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Importance of nuclear quantum effects on the hydration of chloride ion

Path-integral ab initio molecular dynamics (PI-AIMD) calculations have been employed to probe the nature of chloride ion solvation in aqueous solution. Nuclear quantum effects (NQEs) are shown to weaken hydrogen bonding between the chloride anion and the solvation shell of water molecules. As a consequence, the disruptive effect of the anion on the solvent water structure is significantly reduced compared to what is found in the absence of NQEs. Additionally, the chloride hydration structure obtained from PI-AIMD agrees well with information extracted from neutron scattering data. In particular, the observed satellite peak in the hydrogen-chloride-hydrogen triple angular distribution serves as a clear signature of NQEs. The present results suggest that NQEs are likely to play a crucial role in determining the structure of saline solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydrogen reionization ends by z = 5.3: Lyman-α optical depth measured by the XQR-30 sample

ABSTRACT The presence of excess scatter in the Ly-α forest at z ∼ 5.5, together with the existence of sporadic extended opaque Gunn-Peterson troughs, has started to provide robust evidence for a late end of hydrogen reionization. However, low data quality and systematic uncertainties complicate the use of Ly-α transmission as a precision probe of reionization’s end stages. In this paper, we assemble a sample of 67 quasar sightlines at z > 5.5 with high signal-to-noise ratios of >10 per ≤15 km s−1 spectral pixel, relying largely on the new XQR-30 quasar sample. XQR-30 is a large program on VLT/X-Shooter which obtained deep (SNR > 20 per pixel) spectra of 30 quasars at z > 5.7. We carefully account for systematics in continuum reconstruction, instrumentation, and contamination by damped Ly-α systems. We present improved measurements of the mean Ly-α transmission over 4.9 < z < 6.1. Using all known systematics in a forward modelling analysis, we find excellent agreement between the observed Ly-α transmission distributions and the homogeneous-UVB simulations Sherwood and Nyx up to z ≤ 5.2 (<1σ), and mild tension (∼2.5σ) at z = 5.3. Homogeneous UVB models are ruled out by excess Ly-α transmission scatter at z ≥ 5.4 with high confidence (>3.5σ). Our results indicate that reionization-related fluctuations, whether in the UVB, residual neutral hydrogen fraction, and/or IGM temperature, persist in the intergalactic medium until at least z = 5.3 (t = 1.1 Gyr after the big bang). This is further evidence for a late end to reionization.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

Lyman-alpha measurements of neutral hydrogen in the outer geocorona and in interplanetary space.

Results of hydrogen Lyman-alpha (1216 A) measurements made on a continuous basis by a two-channel photometer on Ogo 5 from March 1968 to June 1971. The highly elliptical orbit provided measurements of both the outer geocorona and of the 1216-A sky background emission, since geocoronal scattering is minimal at the apogee distance of 150,000 km. Selected data (through 1970) are presented, as well as an interpretation of the three principal discoveries to date - namely, (1) a pronounced antisolar enhancement of the geocoronal scattering beyond 70,000 km, which is regarded as evidence for a hydrogen 'geotail' produced by solar Lyman-alpha radiation pressure; (2) a clear correlation of periodic variations in the sky background emission with solar activity associated with solar rotation; and (3) an annual variation of the 1216-A sky background emission, caused by the earth's orbital motion within the cavity created by the solar wind in the nearby interstellar hydrogen.

Thomas, G. E.↗
DOE OSTI2026

From Serendipity to Exploration: Synthesis and Properties of PtSiSb

PtSiSb is a compound with covalent Si–Sb bonds, which are relatively rare instances in solid-state materials. The original report on PtSiSb indicates synthetic challenges for the isolation of single-phase samples, as well as potential discrepancies in the predicted electronic structure and experimental transport properties. In this work, we considered PtSiSb as a case study with the objective of demonstrating the importance of synthesis as a bridge between theoretical predictions and experimental properties. Using guidance from in situ powder X-ray diffraction, the synthesis of single-phase polycrystalline samples was developed, allowing further experimental characterization of transport and catalytic properties. Thermal conductivity and heat capacity demonstrated anomalous behavior, indicating an unconventional phonon scattering mechanism in PtSiSb. Charge transport measurements indicated semimetallic behavior. Hydrogen evolution reaction (HER) tests in acidic electrolyte revealed that the PtSiSb cathode needs an overpotential η 10 = 120 mV to achieve a current density j = −10 mA/cm 2 . This is lower activity than elemental Pt but comparable to known and active transition-metal phosphide HER catalysts, such as CoP, with η 10 = 93 mV when measured at identical conditions.

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

Room-temperature superconductivity in a carbonaceous sulfur hydride

One of the long-standing challenges in experimental physics is the observation of room-temperature superconductivity (RTSC). Recently, high temperature conventional superconductivity in hydrogen-rich materials has been reported in several systems under high pressure. The most significant discovery in reaching RTSC is the pressure-driven disproportionation of hydrogen sulfide (H 2 S) to H 3 S with a confirmed Tc of 203 kelvin at 155 gigapascals. As H 2 S readily mixes with hydrogen to form guest-host structures at lower pressures, the comparable size of methane to H 2 S should allow molecular exchange within a large assemblage of van der Waals solids that are (highly) hydrogen-rich with H 2 inclusions that are then the building blocks for novel superconducting compounds at extreme conditions. Here, we report superconductivity in a photochemically transformed carbonaceous sulfur hydride system with a maximum superconducting transition temperature of 287.7 ± 1.2 kelvin (~15° celsius) achieved at 267 ± 10 gigapascals. The superconducting state is observed over a broad pressure range from 140 to 275 gigapascals, with a dramatic upturn in Tc above 220 gigapascals. Superconductivity is established by the observation of zero resistance, magnetic susceptibility up to 190 gigapascals, and reduction of Tc under an external magnetic field up to 9 tesla, with an upper critical magnetic field of ~62 tesla based on Ginzburg–Landau (GL) model at zero temperature. The light, quantum nature of hydrogen limits structural and stoichiometric determination using x-ray scattering techniques. Raman spectroscopy is used to probe the chemical and structural transformations pre-metallization. In conclusion, the introduction of chemical tuning within our reported ternary system could be the path forward to lowering the pressure while preserving the RTSC properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

High-Pressure Hydrofullerites

This paper is a brief summary of the results of long-term experimental studies of C 60 H x hydrofullerites with a hydrogen content of up to x ~ 60 or more, obtained by loading C 60 fullerites with hydrogen at pressures up to 9 GPa and temperatures up to 500°C. Basically, this is an overview of already published data. Some results for hydrofullerites with compositions of x ~ 60 and x ~ 90 are presented for the first time.

36 MATERIALS SCIENCE↗
NASA NTRS1986

The hydrogen coma of Comet Halley before perihelion: Preliminary observations with dynamics Explorer 1

The hydrogen coma of Comet Halley has been observed in resonantly scattered solar Lyman-alpha radiation during the period 1-29 January 1986 as the comet approached perihelion. These observations were obtained with the imaging photometer for vacuum-ultraviolet wavelengths on the spacecraft Dynamics Explorer 1. For the initial analysis of observations available in 17 orbits distributed throughout the period, least-squares fits are computed for the observed exponential decrease in brightness with radial distance from the nucleus. Brightness at the nucleus increased from approx. 3 to 17 kR during the observing period. Preliminary analysis yields water production rates of approx. 3.6 x 10 to the 29th power and 1.9 x 10 to the 30th power molecules/sec on 1 and 29 January, respectively.

Craven, J. D.↗
NASA NTRS1986

The hydrogen coma of Comet Halley before perihelion Preliminary observations with Dynamics Explorer 1

The hydrogen coma of Comet Halley has been observed in resonantly scattered solar Lyman-alpha radiation during the period 4-29 January 1986 as the comet approached perihelion. These observations were obtained with the imaging photometer for vacuum-ultraviolet wavelengths on the spacecraft Dynamics Explorer 4. For the initial analysis of observations available in 17 orbits distributed throughout the period, least-squares fits are computed for the observed exponential decrease in brightness with radial distance from the nucleus. Brightness at the nucleus increased from approx. 3 to 17 kR during the observing period. Preliminary analysis yields water production rates of approx. 3.6 x 10 to the 29th power and 1.9 x 10 to the 30th power molecules/sec on 1 and 29 January, respectively.

Craven, J. D.↗
NASA NTRS1998

Injector Mixing Efficiency Experiments

Various optical diagnostic techniques such as laser induce fluorescence, Raman spectroscopy, laser Doppler velocimetry, and laser light scattering have been employed to study the flowfield downstream of a single injector element in a optically accessible rocket chamber at Penn State for a number o years. These techniques have been used with both liquid and gaseous oxygen at pressures up to 1000 psia which is the limit of the facility. The purpose of the test programs at Penn State were to develop the techniques and to study the flow field from various injector designs. To extend these studies to higher pressure and ultimately to multiple injectors require the capabilities of the Marshall Space Flight Center. These studies will extend the data base available for the various injector designs to higher pressure as well as to determine the interaction between multiple injectors. During this effort the Princeton Instruments ICCD camera was set up and checked out. The functionality of the system has been thoroughly checked and the shutter compensation time was found to be not working. The controller was returned to the manufacturer for warranty repair. The sensitivity has been measured and found to be approximately 60 counts per photon at maximum gain which agrees with the test data supplied by the manufacturer. The actual value depends on wavelength. The Princeton Instruments camera was been installed in a explosion proof tube for use with the rocket combustor. A 35 mm camera was also made ready for taking still photos inside the combustor. A fiber optic was used to transmit the laser light from an argon-ion laser to the rocket combustor for the light scattering images. This images were obtained for a LOX-hydrogen swirl coax injector. Several still photos were also obtained with the 35 mm camera for these firings.

Moser, Marlow D.↗
DOE OSTI2020

Methodology for Generating Covariance Data of Thermal Neutron Scattering Cross Sections

This paper details and implements a framework for evaluating thermal neutron scattering cross sections that provide S(α,β) data and covariance data for hydrogen in light water. This methodology involves perturbing model parameters of molecular dynamics potentials and fitting the simulation results to experimental data. The framework is general and can be applied to any material or simulation method. The fit is made using the Unified Monte Carlo method to experimentally measure double-differential scattering cross sections of light water at the Spallation Neutron Source at Oak Ridge National Laboratory. Mean values and covariance data were generated for model parameters, phonon density of states, double-differential cross sections, and total scattering cross sections. These posterior parameter values were very similar to their prior values with a maximum relative error of 0.54%. This falls within in the Unified Monte Carlo–calculated uncertainties on the order of 2.7%. Additionally, posterior double-differential cross sections agree favorably with ENDF/B-VIII.0 cross sections. The new thermal scattering law was tested by comparing it against benchmarks from the International Criticality Safety Benchmark Evaluation Project Handbook, which showed a slight improvement over the ENDF/B-VIII.0 library. Additionally, the covariance matrix of the phonon density of states was validated to confirm that the spread of k eff from the density of states used to generate the covariance matrix was similar to the spread of k eff from the density of states of the sampled covariance matrix.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1979

Atomic to molecular hydrogen transition in interstellar clouds

The photodestruction of molecular hydrogen is reexamined in the context of recent observational data. Improvements in the theory of radiation transfer are made by using a more accurate self-shielding integral, treating anisotropic scattering by dust grains, and including photodissociation from excited rotational states. The total column density of hydrogen required to obtain 10% conversion decreases with a parameter, epsilon, the ratio of the formation rate to the destruction rate, as epsilon to the -m power, with m in the range 1.4-1.6. Satisfactory agreement with the data for thicker diffuse clouds is obtained for epsilon of about 0.00006.

Federman, S. R.↗
NASA NTRS1978

On the abundance of deuterium in Jupiter's atmosphere

The ratio of deuterium to hydrogen in the Jovian atmosphere has been calculated using a new approach. D/C is obtained from weak lines of HD and CH4 in the visible region of the spectrum while C/H is derived from stronger methane and hydrogen absorptions near 1 micron. This technique permits minimization of the varying effects on line formation caused by scattering in the Jovian atmosphere while relying on absorption bands whose strengths have been measured in the laboratory. The result is a deuterium-to-hydrogen ratio of 2.3 + or - 1.1 times 10 to the -5th power, within the range of local interstellar values

Combes, M.↗
NASA NTRS1989

On the stability of proton beams against resonant scattering by Alfven waves in solar flare loops

The growth of Alfven waves in magnetized hydrogen plasma at flare-loop densities and magnetic field strengths driven by a dilute population of streaming protons in the energy range 10-1000 keV is investigated. The streaming distribution induces wave growth principally through resonant interactions between forward-moving protons and forward-propagating waves. All other factors constant, the maximum growth rate increases with mean beam energy and with increased narrowness of the beam distribution. The frequency of the most rapidly growing waves is inversely related to the mean beam energy. Under typical flare conditions, thermal damping when mean energy equals the Alfven speed effectively stabilizes proton beams of moderate collimation. At beam energies only one order of magnitude larger, thermal damping under flare loop conditions is insufficient to prevent highly restrictive upper limits on the beam-to-background proton density ratio for even mildly collimated proton beams.

Tamres, David H.↗
NASA NTRS1994

Energy-dependent effects of scattering atmospheres on X-ray pulsar pulse profiles

We propose that radiation-supported scattering atmospheres near accreting X-ray pulsars (XRPs) can explain energy-dependent features observed in the pulse profiles of 4U 1626-67, 4U 1538-52, 4U 1907+09 and Vela X-1. These atmospheres provide a physical model for the phenomenological annular emitting regions employed by Leahy to fit X-ray pulsar pulse profiles. We examine the effects of the scattering atmospheres under the assumptions that stable, optically thick atmospheres exist in a region where the optically thin resonant radiation force exceeds the force of gravity on ionized hydrogen. We predict that less complex pulse profiles will be observed at higher photon energies because the scattering atmospheres, which are supported by resonant Compton radiation pressure, become transparent to photons with energies greater than the cyclotron energy at the neutron star surface.

Sturner, Steven J.↗
DOE OSTI2020

Melting of Magnesium Borohydride under High Hydrogen Pressure: Thermodynamic Stability and Effects of Nanoconfinement

The thermodynamic stability and melting point of magnesium borohydride were probed under hydrogen pressures up to 1000 bar (100 MPa) and temperatures up to 400 °C. At 400 °C, Mg(BH4)2 was found to be chemically stable between 700 and 1000 bar H2, whereas under 350 bar H2 or lower pressures, the bulk material partially decomposed into MgH2 and MgB12H12. The melting point of solvent-free Mg(BH4)2 was estimated to be 367-375 °C, which was above previously reported values by 40-90 °C. Our results indicated that a high hydrogen backpressure is needed to prevent the decomposition of Mg(BH4)2 before measuring the melting point and that molten Mg(BH4)2 can exist as a stable liquid phase between 367 and 400 °C under hydrogen overpressures of 700 bar or above. The occurrence of a pure molten Mg(BH4)2 phase enabled efficient melt-infiltration of Mg(BH4)2 into the pores of porous templated carbons (CMK-3 and CMK-8) and graphene aerogels. Both transmission electron microscopy and small-angle X-ray scattering confirmed efficient incorporation of the borohydride into the carbon pores. The Mg(BH4)2@carbon samples exhibited comparable hydrogen capacities to bulk Mg(BH4)2 upon desorption up to 390 °C based on the mass of the active component; the onset of hydrogen release was reduced by 15-25 °C compared to the bulk. Importantly, melt-infiltration under hydrogen pressure was shown to be an efficient way to introduce metal borohydrides into the pores of carbon-based materials, helping to prevent particle agglomeration and formation of stable closo-polyborate byproducts.

White, James L.↗