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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

A search for interstellar NaH in diffuse clouds

The paper reports on a search for the (8, 0) R(0) line of the A-X transition of NaH at 3990.88 A toward Zeta Oph and Sigma Sco, which was performed using a spectroscopic photoelectric imaging Fabry-Perot interferometer at the coude focus of a 2.2-m telescope. One-sigma upper limits on the NaH equivalent width are derived (0.26 mA for Zeta Oph and 0.69 mA for Sigma Sco), and two-sigma upper limits on the NaH column densities are obtained which imply that the formation rate for NaH cannot be large. It is noted that the latter upper limits are only about one order of magnitude higher than the most optimistic expectation of the NaH column density for formation of this molecule on grains.

Snow, T. P., Jr.↗
NASA NTRS1986

Theoretical study of the X1Sigma(+) states of the alkali hydrides NaH-CsH

By means of near Hartree-Fock quality Slater basis sets, and the incorporation of electron correlation through the coupled-pair formalism, theoretical potentials are obtained for the X1Sigma(+) states of NaH, KH, and RbH. Electric dipole moment functions are given for NaH-RbH, as well as vibrationally averaged dipole moments, Einstein coefficients, and radiative lifetimes for the first 10 vibrational levels; an extensive study is made of the computational requirements for an accurate permanent dipole moment of KH.

Langhoff, Stephen R.↗
DOE OSTI2020

Materials Data on NaH by Materials Project

NaH is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent H1- atoms to form a mixture of edge and corner-sharing NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.41 Å. H1- is bonded to six equivalent Na1+ atoms to form a mixture of edge and corner-sharing HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHS by Materials Project

NaHS crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to three equivalent H1+ and three equivalent S2- atoms. All Na–H bond lengths are 2.60 Å. All Na–S bond lengths are 2.96 Å. H1+ is bonded in a distorted single-bond geometry to three equivalent Na1+ and one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHS by Materials Project

NaHS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to three equivalent H1+ and six equivalent S2- atoms. There are two shorter (2.68 Å) and one longer (2.75 Å) Na–H bond lengths. There are a spread of Na–S bond distances ranging from 2.89–3.14 Å. H1+ is bonded in a single-bond geometry to three equivalent Na1+ and one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded in a distorted single-bond geometry to six equivalent Na1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH by Materials Project

NaH is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Na–H bond lengths are 2.56 Å. H1- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Nearfield acoustic holography. I - Theory of generalized holography and the development of NAH

Because its underlying principles are so fundamental, holography has been studied and applied in many areas of science. Recently, a technique has been developed which takes the maximum advantage of the fundamental principles and extracts much more information from a hologram than is customarily associated with such a measurement. In this paper the fundamental principles of holography are reviewed, and a sound radiation measurement system, called nearfield acoustic holography (NAH), which fully exploits the fundamental principles, is described.

Maynard, J. D.↗
NASA NTRS1992

A new diabatic representation of the coupled potential energy surfaces for Na(3p P-2) + H2 yields Na(3s S-2) + H2 or NaH + H

A diabatic representation is presented of the coupled potential-energy surfaces for Na(3p P-2) + H2 yields Na (3s S-2) + H2 or NaH + H. The representation is designed to yield, upon diagonalization, realistic values for the two lowest energy adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.

Halvick, Philippe↗
DOE OSTI2025

Single-Walled Zeolitic Nanotube–Poly(oxazoline) Nanocomposites as Heterogeneous Catalysts for Acid–Base Cascade Reactions

Zeolites with a unique, 1-dimensional form factor were recently discovered − zeolite nanotubes (ZNTs). Here we describe the synthesis and characterization of NaH-ZNTpoly( oxazoline) composites targeting liquid-phase acid−base cascade catalysis. NaH-ZNT, a one-dimensional zeolite analogue with mesoporosity (3−4 nm) associated with nanotubes and inherent Brønsted acid sites associated with the microporous zeolite domains, is functionalized with poly(oxazoline)-based triblock copolymers with varying molecular weights (3−17 kDa). The composites are characterized using N2 sorption, STEM, FTIR, and elemental analysis, confirming successful grafting and preservation of the zeolite nanotube structure. The composites’ catalytic performance is evaluated through separate acid and base reactions, followed by a combined cascade of a deacetalization−Knoevenagel condensation for the synthesis of chalcone compounds. High initial reaction rates are demonstrated, but modest overall cascade product formation rates are observed, attributed to interactions between Brønsted acid sites and base amine groups that occur in the polymer-grafted systems. Physical mixtures of NaH-ZNT-SH and poly(oxazoline)s, lacking covalent linkages between ZNT and the polymer, support this supposition. This work demonstrates the potential of NaH-ZNT-poly(oxazoline) composites for liquid-phase cascade catalysis for synthesizing compounds of potential medicinal interest, highlighting the benefits of the grafting-to approach as well as the need for further optimization of the catalytic performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states in the adiabatic representation

Sodium hydride (NaH) in the gas phase presents a seemingly simple electronic structure making it a potentially tractable system for the detailed investigation of nonadiabatic molecular dynamics from both computational and experimental standpoints. The single vibrational degree of freedom, as well as the strong nonadiabatic coupling that arises from the excited electronic states taking on considerable ionic character, provides a realistic chemical system to test the accuracy of quasi-classical methods to model population dynamics where the results are directly comparable against quantum mechanical benchmarks. Here, using a simulated pump–probe type experiment, this work presents computational predictions of population transfer through the avoided crossings of NaH via symmetric quasi-classical Meyer–Miller (SQC/MM), Ehrenfest, and exact quantum dynamics on realistic, ab initio potential energy surfaces. The main driving force for population transfer arises from the ground vibrational level of the D 1 Σ + adiabatic state that is embedded in the manifold of near-dissociation C 1 Σ + vibrational states. When coupled through a sharply localized first-order derivative coupling most of the population transfers between t = 15 and t = 30 fs depending on the initially excited vibronic wavepacket. While quantum mechanical effects are expected due to the reduced mass of NaH, predictions of the population dynamics from both the SQC/MM and Ehrenfest models perform remarkably well against the quantum dynamics benchmark. Additionally, an analysis of the vibronic structure in the nonadiabatically coupled regime is presented using a variational eigensolver methodology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Near-field acoustical holography and acoustic power analysis of a simulated, highly heated supersonic jet

Although near-field acoustical holography (NAH) and acoustic intensity analysis have previously been used to investigate the apparent jet noise sources produced by military aircraft, explicit connections to supersonic jet characteristics cannot be made due to a lack of information about the exhaust plume. Here, to begin to bridge this gap and better understand the source information yielded by NAH, the current study instead applies NAH to a virtual measurement of the near-field pressures of a highly heated laboratory-scale supersonic jet generated by large-eddy simulation (LES). The holographic reconstructions of the pressure, particle velocity, and acoustic intensity are found to match the LES-generated acoustic field well and are used to calculate the acoustic power of the jet. The jet's calculated overall acoustic power is compared to the free-stream mechanical power, resulting in an acoustic efficiency of 1.5%. Ray-tracing of the acoustic intensity to the jet centerline generates an axial distribution of the acoustic power origin, showing that almost all the power originates from the supersonic portion of the flow and with the distribution peak upstream of the potential core tip. Holographic reconstruction of the pressures along the nozzle lipline captures the general spectral shape of the LES-generated pressures, though it underestimates the amplitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2006

Reconstruction of the Acoustic Field Using a Conformal Array

Near-field acoustical holography (NAH) requires the measurement of the near-field pressure field over a conformal and closed surface in order to recover the acoustic field on a nearby surface. We are interested in the reconstruction of the acoustic field over the fuselage of a Boeing 757 airplane when pressure data is available over an array of microphones that are conformal to the fuselage surface. In this case the strict NAH theory does not hold, but still there are techniques used to overcome this difficulty. The best known is patch NAH, which has been used for planar surfaces. In this work we will discuss two new techniques used for surfaces with an arbitrarily shape: patch inverse boundary element methods (IBEM) and patch equivalent sources method (ESM). We will discuss the theoretical justification of the method and show reconstructions for in-flight data taken inside a Boeing 757 airplane.

Valdivia, Nichlas P.↗
NASA NTRS1979

Spectral evidence for sublimates and adsorbates on Io

The results of laboratory studies of sulfur adsorbates and sublimates are presented to explain the observed spectral reflectance of Io. The hemispherical and bidirectional spectral reflectances of typical sublimate phases of Na2S, NaHS, K2S and mixtures thereof with free sulfur were measured under varied temperature and particle-irradiation conditions. It is found that Na2S, K2S and NaHS have absorption bands at all the key wavelengths of Io's spectrum in the UV and visible ranges, and as a group can account for much of Io's spectral reflectance in the 0.25- to 5.0-micron range. It is also concluded that adsorbed gases, possibly H2S and SO2, believed to be formed by reactions in the sublimate phase, also contribute to the IR spectrum of Io's surface.

Nash, D. B.↗
NASA NTRS1983

Experimental study using Nearfield Acoustical Holography of sound transmission fuselage sidewall structures

This project involves the development of the Nearfield Acoustic Holography (NAH) technique (in particular its extension from single frequency to wideband noise measurement) and its application in a detailed study of the noise radiation characteristics of several samples of aircraft sidewall panels. With the extensive amount of information provided by the NAH technique, the properties of the sound field radiated by the panels may be correlated with their structure, mounting, and excitation (single frequency or wideband, spatially correlated or uncorrelated, structure-borne). The work accomplished at the beginning of this grant period included: (1) Calibration of the 256 microphone array and test of its accuracy. (2) extension of the facility to permit measurements on wideband noise sources. The extensions incuded the addition of high-speed data acquisition hardware and an array processor, and the development of new software. (3) Installation of motion picture graphics for correlating panel motion with structure, mounting, radiation, etc. (4) Development of new holographic data processing techniques.

Maynard, J. D.↗
NASA NTRS1986

Experimental study using nearfield acoustic holography of sound transmission through fuselage sidewall structures

The reduction of cabin noise in lightweight, propeller-driven aircraft is an especially difficult problem in noise control. Nearfield Acoustic Holography (NAH) was used to determine the mode of vibration and acoustic intensity for panels which differed in: construction (number of stiffening ribs, size of stifening ribs, construction material, and panel surface curvature); boundary support condition (free edge condition or clamped edge condition); and mode of excitation (structural-borne forces or airborne forces). The different samples of aircraft panels are described and the measurement of the natural response frequencies was discussed under various boundary support and excitation conditions. The results of the NAH measurements are presented.

Maynard, J. D.↗
DOE OSTI2025

Topochemical Synthesis and Electronic Structure of High-Crystallinity Infinite-Layer Nickelates on an Orthorhombic Substrate

Superconductivity in infinite-layer nickelates has stirred much research interest, to which questions regarding the nature of superconductivity remain elusive. A critical leap forward to address these intricate questions is through the growth of high-crystallinity infinite-layer nickelates, including the “parent” phase. Here, we report the synthesis of a high-quality thin-film nickelate, NdNiO 2 . This is achieved through the growth of a perovskite precursor phase (NdNiO 3 ) of superior crystallinity on the NdGaO 3 substrate by off-axis RF magnetron sputtering and a low-temperature topochemical reduction using NaH. We observe a nonlinear Hall effect at low temperatures in this “non-doped” phase. We further study the electronic properties using advanced X-ray scattering and first-principles calculations. We observe spectroscopic indications of the enhanced two-dimensionality and a reduced hybridization of Nd 5d and Ni 3d orbitals. These findings unlock new pathways for preparing high-quality infinite-layer nickelates and provide new insights into the intrinsic features of these compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Interdependence of Support Wettability ‐ Electrodeposition Rate‐ Sodium Metal Anode and SEI Microstructure

Abstract This study examines how current collector support chemistry (sodiophilic intermetallic Na 2 Te vs. sodiophobic baseline Cu) and electrodeposition rate affect microstructure of sodium metal and its solid electrolyte interphase (SEI). Capacity and current (6 mAh cm −2 , 0.5–3 mA cm −2 ) representative of commercially relevant mass loading in anode‐free sodium metal battery (AF‐SMBs) are analyzed. Synchrotron X‐ray nanotomography and grazing‐incidence wide‐angle X‐ray scattering (GIWAXS) are combined with cryogenic ion beam (cryo‐FIB) microscopy. Highlighted are major differences in film morphology, internal porosity, and crystallographic preferred orientation e.g. (110) vs. (100) and (211) with support and deposition rate. Within the SEI, sodium fluoride (NaF) is more prevalent with Te−Cu versus sodium hydride (NaH) and sodium hydroxide (NaOH) with baseline Cu. Due to competitive grain growth the preferred orientation of sodium crystallites depends on film thickness. Mesoscale modeling delineates the role of SEI (ionic conductivity, morphology) on electrodeposit growth and onset of electrochemical instability.

Lo, Chang‐An↗