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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electronic structure of α - RuCl 3 by fixed-node and fixed-phase diffusion Monte Carlo methods

Layered material α-RuCl 3 has caught wide attention due to its possible realization of Kitaev's spin liquid and its electronic structure that involves the interplay of electron-electron correlations and spin-orbit effects. Several DFT+U studies have suggested that both electron-electron correlations and spin-orbit effects are crucial for accurately describing the band gap. This work studies the importance of these two effects using fixed-node and fixed-phase diffusion Monte Carlo calculations both in spin-averaged and explicit spin-orbit formalisms. In the latter, the Slater-Jastrow trial function is constructed from two-component spin orbitals using our recent quantum Monte Carlo (QMC) developments and thoroughly tested effective core potentials. Our results show that the gap in the ideal crystal is already accurately described by the spin-averaged case, with the dominant role being played by the magnetic ground state with significant exchange and electron correlation effects. We find qualitative agreement between hybrid DFT, DFT+U, and QMC. In addition, QMC results agree very well with available experiments, and we identify the values of exact Fock exchange mixing that provide comparable gaps. Explicit spin-orbit QMC calculations reveal that the effect of spin-orbit coupling on the gap is minor, of the order of 0.2 eV, which corresponds to the strength of the spin orbit of the Ru atom.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Mammalian gravity receptors: Structure and metabolism

High performance liquid chromatography (HPLC) instrumentation was used for amino acid analysis of rat otoconial complexes. The amino acids of otoconial complexes pooled by origin from only 10 rats were analyzed. It is indicated that it should be possible to analyze complexes from only three rats, and perhaps fewer, which means that the method should be applicable to material from space flow rats. It is suggested that the organic otoconial phase is comparable in its complement of acidic amino acids to other calcium carbonate containing materials such as fish otoliths and certain mollusk shells. The organic material is high in acidic amino acids; and the relative proportions of aspirate, glutamate, threonine and serine appear to be similar to those found in neogastropod shells. Its significance to the evolution of biomineralization processes occurring in the animal kingdom is emphasized.

Ross, M.↗
NASA NTRS1994

Microphysical growth state of ice particles and large-scale electrical structure of clouds

Cloud temperature, liquid water content, and vertical air velocity are all considered in evaluating the microphysical growth state of ice phase precipitation particles in the atmosphere. The large-scale observations taken together with in situ measurements indicated that the most prevalent growth condition for large ice particles in active convection is sublimation during riming, whereas the most prevalent growth condition in stratiform precipitation is vapor deposition. The large-scale electrical observations lend further support to the idea that particles warmed by riming into sublimation charge negatively and particles in vapor deposition charge positively in collisions with small ice particles.

Williams, Earle↗
DOE OSTI2025

Investigation of CO2 Sorption Characteristics of Imidazolium Ionic Liquid Crystals

This work is focused on advancing of the understanding the carbon dioxide (CO2) sorption characteristics of imidazolium ionic liquid crystals based on the 1-alkyl-3-methylimidazolium (Cnmim) ionic liquid family. Specifically, the mechanism of sorption across the melting, liquid crystal, and isotropic liquid transitions is investigated for 1-tetradecyl-3-methylimidazolium tetrafluoroborate (BF4-) and hexafluorophosphate (PF6-). A unique reversible CO2 occlusion was observed in 1-tetradecyl-3-methylimidazolium tetrafluoroborate (C14mim BF4) under rapid temperature quench from the liquid phases to the solid phase, while complete desorption occurred upon heating above the melting point (40 degrees C). In situ wide-angle x-ray scattering revealed that the lamellar structure of C14mim BF4 liquid crystal phases provides a high concentration of dynamically accessible anion and cation interaction sites for CO2, facilitating CO2 occlusion upon rapid solidification. The selective occlusion of CO2 in C14mim BF4 suggests a new mechanism for CO2 sorption processes.

08 HYDROGEN↗
NASA NTRS2019

NASA’s Space Launch System Progress Report

NASA’s Space Launch System (SLS) continues to achieve assembly and testing milestones on its way to the launch of the first human-rated spacecraft to the Moon since the Apollo Program. Major flight hardware for Artemis I (see Fig. 1), formerly known as Exploration Mission 1 (EM-1), is complete, including the liquid and solid main propulsion systems. The Artemis I core stage is fully assembled and engine integration and checkout is underway. Structural testing on the core stage engine and payload sections and intertank are complete. Liquid hydrogen tank structural testing is under way, and liquid oxygen tank structural testing will begin in fall 2019. Major structural components for the second and third flights are also in production; hardware has been fabricated for each element of the Artemis II vehicle. SLS and the Orion crew vehicle along with the Exploration Ground Systems (EGS) launch facilities at Kennedy Space Center are critical to the nation’s plans to return to the Moon to stay in a measured, sustainable fashion. Lunar exploration will expand our understanding of Earth’s formation, serve as a proving ground for technologies for pushing deeper into the solar system, and inspire a new generation. This paper will discuss details of 2018-2019 progress and the work ahead to ready SLS for launch.

Honeycutt, John↗
DOE OSTI2021

New-Generation Carbon-Capture Ionic Liquids Regulated by Metal-Ion Coordination

Development of efficient carbon capture-and-release technologies with minimal energy input is a long-term challenge in mitigating CO 2 emissions, especially via CO 2 chemisorption driven by engineered chemical bond construction. Herein, taking advantage of the structural diversity of ionic liquids (ILs) in tuning their physical and chemical properties, precise reaction energy regulation of CO 2 chemisorption was demonstrated deploying metal-ion-amino-based ionic liquids (MAILs) as absorbents. The coordination ability of different metal sites (Cu, Zn, Co, Ni, and Mg) to amines was harnessed to achieve fine-tuning on stability constants of the metal ion-amine complexes, acting as the corresponding cations in the construction of diverse ILs coupled with CO 2 -philic anions. The as-afforded MAILs exhibited efficient and controllable CO 2 release behavior with great reduction in energy input and minimal sacrifice on CO 2 uptake capacity. This coordination-regulated approach offers new prospects for the development of ILs-based systems and beyond towards energy-efficient carbon capture technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Probing air-water interfaces of dibutyl phosphoric acid (HDBP) aqueous solutions using vibrational sum frequency generation (vSFG) spectroscopy

Liquid-liquid extraction is a separation technique implemented in a wide variety of areas, achieving particular success in both the nuclear and biomedical fields. In this work, vibrational sum frequency generation spectroscopy (VSFG) and surface tension measurements were used to investigate the adsorption of dibutyl phosphate (DBP) at air-aqueous interfaces to simulate liquid-liquid systems relevant to the Plutonium Uranium Redox Extraction (PUREX) Process. The objective of this work is to establish qualitative relationships between changes in the bulk aqueous phase concentrations of DBP and its concentration and structure at air-liquid interface as probed with VSFG. Nitric acid concentration and solution ionic strength were varied to examine their effect on the interfacial DBP.. Introduction of DBP into neat water resulted in reduction of the VSFG spectral intensity in the dangling O-H region (3680 – 3800 cm -1 ) but large increase in the H-bonded O-H stretch frequency region (3000 – 3500 cm-1) and the appearance of the CH 3 symmetric stretch and CH 3 Fermi resonance peaks at ~ 2880 and 2945 cm -1 , respectively, indicating DBP at the air-water interface. The intensity of the C-H strecth peaks increased as DBP concentration increased from 0.24 to 32 mM, accompanied by a decreasing surface tension values. At fixed DBP concentration, the addition of either or both of HNO 3 and NaNO 3 to an ionic strength of 1 M or 3 M led to significant reduction of the O-H VSFG peaks and enhancement of the C-H peaks. The origins of these experimental observations are attributed to both the increased HDBP molecules partitioning and adsorption to the interface and the protonation of the interfacial DBP- molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1984

Microwave radiances from precipitating clouds containing aspherical ice, combined phase, and liquid hydrometeors

A numerical algorithm based on Eddington's second approximation to the equation of radiative transfer has been developed in order to compute the radiances with horizontal and vertical polarization that emerge from precipitating clouds. This algorithm yields a rapid solution to problems pertaining to clouds with vertically inhomogeneous structure. Precipitating clouds containing liquid, mixtures of phases, and ice hydrometeors are modelled. It is shown that the lower-frequency radiances are sensitive to liquid precipitation at low altitudes while the higher-frequency radiances are more sensitive to the ice hydrometeors at the cloud tops. The extinction coefficients of aspherical hydrometeors are presented as a function of rainfall rates. The fact that vertically polarized radiances are warmer than horizontally polarized ones at high rainfall rates, with the difference diminishing at lower frequencies, is due to aspherical ice hydrometeors in the upper regions of precipitating clouds.

Wu, R.↗
NASA NTRS2002

Thin Film CuInS2 Prepared by Spray Pyrolysis with Single-Source Precursors

Both horizontal hot-wall and vertical cold-wall atmospheric chemical spray pyrolysis processes deposited near single-phase stoichiometric CuInS2 thin films. Single-source precursors developed for ternary chalcopyrite materials were used for this study, and a new liquid phase single-source precursor was tested with a vertical cold-wall reactor. The depositions were carried out under an argon atmosphere, and the substrate temperature was kept at 400 C. Columnar grain structure was obtained with vapor deposition, and the granular structure was obtained with (liquid) droplet deposition. Conductive films were deposited with planar electrical resistivities ranging from 1 to 30 Omega x cm.

Jin, Michael H.↗
NASA NTRS1972

Analysis of space tug operating techniques. Volume 2: Study results

The design requirements for space tug systems and cost analysis of the refurbishment phases are discussed. The vehicle is an integral propulsion stage using liquid hydrogen and liquid oxygen as propellants and is capable of operating either as a fully or a partially autonomous vehicle. Structural features are an integral liquid hydrogen tank, a liquid oxygen tank, a meteoroid shield, an aft conical docking and structural support ring, and a staged combustion main engine. The vehicle is constructed of major modules for ease of maintenance. Line drawings and block diagrams are included to explain the maintenance requirements for the subsystems.

Source record↗
DOE OSTI2026

Structure and Dynamics of Imidazolium in an Ionic Liquid-PEGDA Iongel via IR, 2D-IR, and NMR Spectroscopy

Fourier transform infrared (FTIR) absorption spectroscopy, ultrafast two-dimensional infrared (2D-IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and density functional theory (DFT) calculations show that, in iongels composed of 1-ethyl-3-methylimidazolium bis(trifluoromethyl\-sulfonyl)imide ([C 2 C 1 Im][Tf 2 N]}) and cross-linked poly(ethylene glycol)diacrylate (cl-PEGDA), imidazolium cations solvate PEGDA chains in tight and loose complexes. H/D isotope substitution at the 2-position of the imidazolium ring simplifies the CH-stretching vibrational bands. Tight complexes are characterized by stronger, directional hydrogen bonding interactions between the 2-position of the imidazolium ring and the ethereal oxygens. The loose complexes resemble bulk ionic liquid (IL) non-specifically perturbed by the PEGDA chains.

ionic liquids, carbon dioxide, cross-linked PEGDA,↗
DOE OSTI2020

One-dimensional twisted and tubular structures of zinc oxide by semiconductor-catalyzed vapor–liquid–solid synthesis

The exploration of unconventional catalysts for the vapor-liquid-solid synthesis of one-dimensional materials promises to yield new morphologies and functionality. Here, we show, for the model ZnO system, that unusual nanostructures can be produced via a semiconductor (Ge) catalyst. As well as the usual straight nanowires, we describe two other distinct morphologies: twisted nanowires and twisted nanotubes. The twisted nanotubes show large hollow cores and surprisingly high twisting rates, up to 9°/μm, that cannot be easily explained through the Eshelby twist model. A combination of ex situ and in situ transmission electron microscopy measurements suggest that the hollow core results from a competition between growth and etching at the Ge-ZnO interface during synthesis. The twisting rate is consistent with a softening of elastic rigidity. Finally, these results indicate that the use of unconventional, nonmetallic catalysts provides opportunities to synthesize unusual oxide nanostructures with potentially useful properties.

36 MATERIALS SCIENCE↗