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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Structural characterization of an intrinsically disordered protein complex using integrated small-angle neutron scattering and computing

Characterizing structural ensembles of intrinsically disordered proteins (IDPs) and intrinsically disordered regions (IDRs) of proteins is essential for studying structure–function relationships. Due to the different neutron scattering lengths of hydrogen and deuterium, selective labeling and contrast matching in small-angle neutron scattering (SANS) becomes an effective tool to study dynamic structures of disordered systems. However, experimental timescales typically capture measurements averaged over multiple conformations, leaving complex SANS data for disentanglement. We hereby demonstrate an integrated method to elucidate the structural ensemble of a complex formed by two IDRs. We use data from both full contrast and contrast matching with residue-specific deuterium labeling SANS experiments, microsecond all-atom molecular dynamics (MD) simulations with four molecular mechanics force fields, and an autoencoder-based deep learning (DL) algorithm. From our combined approach, we show that selective deuteration provides additional information that helps characterize structural ensembles. We find that among the four force fields, a99SB-disp and CHARMM36m show the strongest agreement with SANS and NMR experiments. In addition, our DL algorithm not only complements conventional structural analysis methods but also successfully differentiates NMR and MD structures which are indistinguishable on the free energy surface. Finally, we present an ensemble that describes experimental SANS and NMR data better than MD ensembles generated by one single force field and reveal three clusters of distinct conformations. Our results demonstrate a new integrated approach for characterizing structural ensembles of IDPs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Zero-point motion of liquid and solid hydrogen

We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical estimates of the molecular mean-squared displacement and average translational kinetic energy. Here we find that the former quantity increases with temperature, indicating that a combination of thermal and quantum effects is important near the liquid-solid phase transition, contrary to previous measurements. We also find that the kinetic energy drops dramatically on melting of the crystals, a consequence of the large increase in molar volume together with the Heisenberg indeterminacy principle. Our results are compared with quantum Monte Carlo simulations based on different model potentials. In general, there is good agreement between our findings and theoretical predictions based on the Silvera-Goldman and Buck potentials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1988

Concentration, temperature, and density in a hydrogen-air flame by excimer-induced Raman scattering

Single-pulse, vibrational Raman scattering (VRS) is an attractive laser diagnostic for the study of supersonic hydrogen-air combustion. The VRS technique gives a complete thermodynamic description of the gas mixture at a point in the reacting flow. Single-pulse, vibrational Raman scattering can simultaneously provide independent measurements of density, temperature, and concentration of each major species (H2, H2O, O2 and N2) in a hydrogen/air turbulent combustor. Also the pressure can be calculated using the ideal gas law. However, single-pulse VRS systems in current use for measurement of turbulent combustion have a number of shortcomings when applied to supersonic flows: (1) slow repetition rate (1 to 5 Hz), (2) poor spatial resolution (0.5x0.3x0.3 cu mm), and (3) marginal time resolution. Most of these shortcomings are due to the use of visible wavelength flash-lamp pumped dye lasers. The advent of UV excimer laser allows the possibility of dramatic improvements in the single-pulse, vibrational Raman scattering. The excimer based VRS probe will greatly improve repetition rate (100 to 500 Hz), spatial resolution (0.1x0.1x0.1 cu mm) and time resolution (30ns). These improvements result from the lower divergence of the UV excimer, higher repetition rate, and the increased Raman cross-sections (15 to 20 times higher) at ultra-violet (UV) wavelengths. With this increased capability, single-pulse vibrational Raman scattering promises to be an ideal non-intrusive probe for the study of hypersonic propulsion flows.

Wehrmeyer, Joseph A.↗
DOE OSTI2021

Deuteration and Polymers: Rich History with Great Potential

Deuterium, a stable hydrogen isotope, has been playing important roles in many scientific areas, including polymer science. The developments of deuteration science and polymer science have been interwoven for the past 60 years. The unique characteristics of the scattering lengths for hydrogen isotopes (protium and deuterium) result in the dramatic differences of scattering length densities for protiated and deuterated compounds omnipresent in polymers, rendering neutron scattering a powerful tool for the investigation of polymeric structures and dynamics that are inaccessible to other tools. While the role of deuteration in neutron scattering of polymeric materials can hardly be overstated, it has also enabled the addressing of many questions using other approaches, such as NMR and vibrational spectra. In this Perspective, we provide a brief account of deuterium in the synthesis, properties, and application of various polymers. We also offer an outlook of the potentials in this ever-evolving and exciting area.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Heliospheric hydrogen beyond 15 AU - Evidence for a termination shock

The Voyager and Pioneer 10 spacecraft are moving upstream and downstream into the local interstellar flow, monitoring H Lyman alpha radiation resonantly scattered from heliospheric hydrogen. Voyager Cruise Maneuver observations obtained between 15 and 35 AU reveal that H Lyman alpha intensities in the upstream direction fall as r exp -0.75+/-0.05. Beyond 15 AU downstream, Pioneer 10 intensities fall as r exp -1.07+/-0.1. These trends cannot be simultaneously reproduced using a hot H distribution model that does not include termination shock structure. The Voyager H Lyman alpha intensities also show a distinctive trend to decrease less rapidly with increasing heliocentric distance. Between 15 and 20 AU, Voyager intensities fall as r exp -1, whereas between 30 and 35 AU they fall as r exp -0.35. This flattening trend implies that the upstream H density is increasing rapidly with heliocentric distance beyond about 25 AU. This steepening trend is significant because similar H density gradients are predicted in models which include the effects of the termination shock. Taken together, the Voyager and Pioneer 10 H Lyman alpha observations beyond 15 AU imply the existence of a solar wind termination shock, suggesting that it lies between 70 and 105 AU in the upstream direction.

Hall, D. T.↗
NASA NTRS1994

Neutral hydrogen in the solar wind acceleration region

Observation of solar Ly alpha radiation scattered by coronal neutral hydrogen atoms can be used to investigate the acceleration region of the solar wind. In this paper we focus on the use of these observations to study Alfven waves, which can accelerate the solar wind plasma to flow speeds observed in high-speed streams if their amplitude at the coronal base is 20 km/s or larger. The wave amplitude is then larger than the proton thermal speed in the outer corona, so that the mean proton speed (averaged over a wave period) is significantly larger than the proton thermal speed. For low-frequency wave the hydrogen atoms follow the proton motion in the waves, while for higher frequencies the protons move relative to the neutrals. Nevertheless, in the higher frequency case, the rates for charge exchange and recombination are high enough to broaden the velocity distribution function of neutral hydrogen. Both the wave motion of the hydrogen atoms in low-frequency Alfven waves and the 'heating' by higher frequency waves lead to a broadening of the scattered solar Ly alpha line. For coronal base amplitues of 20 km/s, the line broadening increases with heliocentric distance beyond 4-5 solar radii.

Olsen, Espen Lyngdal↗
NASA NTRS1979

Extreme ultraviolet observations from Voyager 1 encounter with Jupiter

Observations of the optical extreme ultraviolet spectrum of the Jupiter planetary system during the Voyager 1 encounter have revealed previously undetected physical processes of significant proportions. Bright emission lines of S(+2), S(+3), O(+2) indicating an electron temperature of 100,000 K have been identified in preliminary analyses of the Io plasma torus spectrum. Strong auroral atomic and molecular hydrogen emissions have been observed in the polar regions of Jupiter near magnetic field lines that map the torus into the atmosphere of Jupiter. The observed resonance scattering of solar hydrogen Lyman alpha by the atmosphere of Jupiter and the solar occultation experiment suggest a hot thermosphere (greater than or equal to 1000 K) with a large atomic hydrogen abundance. A stellar occultation by Ganymede indicates that its atmosphere is at most an exosphere.

Broadfoot, A. L.↗
DOE OSTI2026

Scatter Removal using Black Body Grids and Determining the Minimum Resolvable Hydrogen Concentration at MARS

This dataset was used to develop and validate a scatter-correction pipeline for neutron radiographs acquired at the MARS beamline, based on the methodology of Carminati et al. (2019). Scatter removal was performed using 36 gadolinium black bodies to characterize and remove the spatially varying neutron scatter field that cannot be eliminated by conventional open-beam normalization. The dataset comprises eight samples - four single-crystal nickel and four polycrystalline austenitic 316L stainless steel. Within each material system, samples were pre-charged with hydrogen gas at four charging pressures (1.5, 5, 12.5, and 20 kpsi). Following scatter correction, the pipeline was applied to all radiographs to recover quantitative attenuation maps. After subtracting the known attenuation contribution of the metal matrix, spatial maps of the hydrogen attenuation coefficient were obtained for each sample. This data was then used to construct a calibration curve relating hydrogen attenuation to hydrogen concentration and to determine the minimum resolvable hydrogen concentration at the MARS beamline. The resulting dataset provides a pressure-resolved calibration standard for quantitative hydrogen mapping using neutron radiography.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations

In this work, an investigation of supercritical water is presented combining inelastic and deep inelastic neutron scattering experiments and molecular dynamics simulations based on a machine-learned potential of ab initio quality. The local hydrogen dynamics is investigated at 250 bar and in the temperature range of 553–823 K, covering the evolution from subcritical liquid to supercritical gas-like water. The evolution of libration, bending, and stretching motions in the vibrational density of states is studied, analyzing the spectral features by a mode decomposition. Moreover, the hydrogen nuclear momentum distribution is measured, and its anisotropy is probed experimentally. It is shown that hydrogen bonds survive up to the higher temperatures investigated, and we discuss our results in the framework of the coupling between intramolecular modes and intermolecular librations. Results show that the local potential affecting hydrogen becomes less anisotropic within the molecular plane in the supercritical phase, and we attribute this result to the presence of more distorted hydrogen bonds.

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

Disorder and hydrogenation in graphene nanopowder revealed by complementary X-ray and neutron scattering

Functionalization of graphene's two-dimensional sheets can be used to modify the physical properties of graphene, such as changing its conductivity or inducing ferromagnetism, which is of broad interest for a myriad of applications. However, functionalized graphene can possess significant structural disorder that is often overlooked and is difficult to characterize quantitatively. Here we investigate hydrogenated graphene nanopowder (H-Gr) produced by Birch reduction of graphene oxide. By combining complementary x-ray and neutron diffraction, we show how to quantitatively characterize the H-Gr nanostructure, including the hydrogen content. Further, we show that the majority of the H-Gr consists of highly disordered molecular-scale carbon while a small portion of the sample contains few-layered graphene having an expanded interlayer spacing. Modeling the coherent diffuse scattering for both x-ray and neutron diffraction, and comparing it with the incoherent neutron scattering, the hydrogen to carbon ratio was measured and it was determined that most of the hydrogen resides within the disordered carbon rather than in the graphene. Evidence is presented for hydrogen clustering as well as for hydrogen bonded perpendicular to the plane of molecular-carbon bonds. Our quantitative approach to characterizing carbon nanopowders has broad relevance to understanding disorder and bonding of hydrogen in graphitic carbons and other nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Proton Conducting Neuromorphic Materials and Devices

Neuromorphic computing and artificial intelligence hardware generally aims to emulate features found in biological neural circuit components and to enable the development of energy-efficient machines. In the biological brain, ionic currents and temporal concentration gradients control information flow and storage. It is therefore of interest to examine materials and devices for neuromorphic computing wherein ionic and electronic currents can propagate. Protons being mobile under an external electric field offers a compelling avenue for facilitating biological functionalities in artificial synapses and neurons. In this review, we first highlight the interesting biological analog of protons as neurotransmitters in various animals. We then discuss the experimental approaches and mechanisms of proton doping in various classes of inorganic and organic proton-conducting materials for the advancement of neuromorphic architectures. Since hydrogen is among the lightest of elements, characterization in a solid matrix requires advanced techniques. We review powerful synchrotron-based spectroscopic techniques for characterizing hydrogen doping in various materials as well as complementary scattering techniques to detect hydrogen. First-principles calculations are then discussed as they help provide an understanding of proton migration and electronic structure modification. Outstanding scientific challenges to further our understanding of proton doping and its use in emerging neuromorphic electronics are pointed out.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Hybrid Simulations of Interstellar Pickup Ion Acceleration at the Solar Wind Termination Shock

Hybrid (kinetic ion/fluid electron) simulations have been used to study self-consistently the injection and initial stages of acceleration of interstellar pickup ions at the solar wind termination shock. Results are presented from one-dimensional simulations of high Mach number oblique (40 deg-50 deg) shocks with a 10% population of interstellar pickup hydrogen. In these simulations, the pickup ions, the solar wind ions, the shock fields and the waves are all treated self-consistently. Pickup ions reflected by the shock excite large amplitude (DELTA.B / B approximately 0.3) upstream magnetosonic waves. These waves, in turn, scatter the pickup hydrogen, as expected in the diffusive shock acceleration process. The spectrum of excited waves broadens in time. We find that, for the parameters studied, the termination shock efficiently injects and accelerates the interstellar pickup hydrogen, and thus this work represents a microscopic verification of this anomalous cosmic ray injection mechanism. Comparison of injected fluxes from the simulations with Voyager fluxes extrapolated to the termination shock suggests that injection at the termination shock is probably greater than injection by interplanetary shocks. A study of accelerated pickup ion orbits shows that the energy gain comes predominantly from shock drift acceleration in the shock front, with the upstream waves aiding the acceleration by allowing multiple encounters with the shock.

Liewer, P. C.↗
NASA NTRS1991

UV Raman scattering measurements in a Mach 2 H2-air flame for assessment of CFD models

An UV narrowband tunable excimer laser is used for spontaneous Raman scattering measurements in hydrogen diffusion flames. The UV Raman system is characterized by a repetition rate of about 100 Hz, a temporal resolution of about 20 ns, and a spatial resolution of about 0.4 mm. It is concluded that a single KrF excimer laser based on spontaneous Raman scattering in conjunction with laser-induced predissociative fluorescence is capable of measuring instantaneously and simultaneously major species (H2, O2, N2, H2O), minor species (OH), and temperature.

Cheng, T. S.↗
DOE OSTI2024

Atomic binding corrections for high-energy fixed target experiments

High-energy beams incident on a fixed target may scatter against atomic electrons. To a first approximation, one can treat these electrons as free and at rest. For precision experiments, however, it is important to be able to estimate the size of, and when necessary calculate, subleading corrections. We discuss atomic binding corrections to relativistic lepton-electron scattering. We analyze hydrogen in detail, before generalizing our analysis to multi-electron atoms. Using the virial theorem, and many-body sum rules, we find that the corrections can be reduced to measured binding energies, and the expectation value of a single one-body operator. We comment on the phenomenological impact for neutrino flux normalization and an extraction of hadronic vacuum polarization from elastic muon electron scattering at MUonE.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1995

Solar wind observations by Lyman alpha

The interaction between the solar wind and the local interstellar matter takes place at two distinct regions. The plasma component of the interstellar matter meets the solar wind at the heliospheric interface region and it is excluded from entering into the heliosphere. The neutral component consisting mainly of the hydrogen atoms flows through the whole heliosphere. It gets, however, partly ionized by charge exchange collisions with solar wind protons and energetic photons from the Sun. The neutral atom trajectories are also affected by the radiation pressure from the Sun. While the properties of the interface region are still too sparsely known to be useful for solar wind studies the neutral H distribution near the Sun has been used successfully for this purpose. Measuring Lyman alpha light scattered by neutral hydrogen atoms can serve as a remote sensing measurement of the solar wind's three-dimensional and temporal distribution. In this work we will particularly focus on the solar cycle effects on the neutral hydrogen distribution and how it affects the solar wind monitoring.

Kyroelae, E.↗