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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

In situ Study on the Evolution of Atomic and Electronic Structure of LaTiO 3 /SrTiO 3 System

As with other transition-metal oxide interfaces, LaTiO 3 /SrTiO 3 interfaces exhibit interesting electronic properties, such as a two-dimensional electron gas. While the available Mott states and multiple pathways to metallicity in LaTiO 3 can lead to a variety of applications in oxide electronics, the origin of the different properties remains uncertain. Herein, utilizing real-time, in situ x-ray diffraction at the synchrotron, robust but thin LaTiO 3 /SrTiO 3 heterostructures were fabricated using oxide molecular beam epitaxy. A thickness of six unit cells was determined to be critical, at which point the LaTiO 3 /SrTiO 3 heterostructures begin to sustain sharp, well-defined interfaces. The layers of LaTiO 3 and SrTiO 3 were sufficiently thin to benefit from the finite escape length of electrons at resonant soft x-ray photoemission, and the heterostructures were transferred in vacuo after growth to another chamber for synchrotron-based x-ray photoemission spectroscopy studies. With the x-ray energy tuned to the Ti-2p resonance, the LaTiO 3 /SrTiO 3 interfaces could be probed with enough penetration depth and selectivity. It is shown that all of the heterointerfaces exhibit the two-dimensional electron gas.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Automated Reflectance Measurement System Designed and Fabricated to Determine the Limits of Atomic Oxygen Treatment of Art Through Contrast Optimization

Atomic oxygen generated in ground-based research facilities has been used to not only test erosion of candidate spacecraft materials but as a noncontact technique for removing organic deposits from the surfaces of artwork. NASA has patented the use of atomic oxygen to remove carbon-based soot contamination from fire-damaged artwork. The process of cleaning soot-damaged paintings with atomic oxygen requires exposures for variable lengths of time, dependent on the condition of a painting. Care must be exercised while cleaning to prevent the removal of pigment. The cleaning process must be stopped as soon as visual inspection or surface reflectance measurements indicate that cleaning is complete. Both techniques rely on optical comparisons of known bright locations against known dark locations on the artwork being cleaned. Difficulties arise with these techniques when either a known bright or dark location cannot be determined readily. Furthermore, dark locations will lighten with excessive exposure to atomic oxygen. Therefore, an automated test instrument to quantitatively characterize cleaning progression was designed and developed at the NASA Glenn Research Center at Lewis Field to determine when atomic oxygen cleaning is complete.

Sechkar, Edward A.↗
DOE OSTI2026

Vapor phase deposition of alumina on interior surfaces of tritium storage containers

Efficient tritium management and containment are critical challenges for nuclear fusion. To mitigate issues related to permeation into structural materials and isotopic exchange with protium, permeation barriers must be applied to the nonplanar internal surfaces of tritium handling components. In this study, we developed an atomic layer deposition (ALD) system to deposit films on canisters used to store and transport tritium. Growth conditions for deposition of Al 2 O 3 were mapped spatially along the length of a canister using silicon witness samples characterized by ellipsometry, atomic force microscopy, and x-ray reflectivity (XRR). We identified ALD process windows for growth at temperatures between 100 and 140 °C. Furthermore, we compared films grown on our Si witness samples to those grown on polished stainless steel 316 (SS316). X-ray photoelectron spectroscopy indicates two distinct chemical states for the alumina, while XRR confirms that the overall growth rate is similar to the 1.1 Å/cycle that we observed on the Si witness samples.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1994

Data Acquisition Systems

In the mid-1980s, Kinetic Systems and Langley Research Center determined that high speed CAMAC (Computer Automated Measurement and Control) data acquisition systems could significantly improve Langley's ARTS (Advanced Real Time Simulation) system. The ARTS system supports flight simulation R&D, and the CAMAC equipment allowed 32 high performance simulators to be controlled by centrally located host computers. This technology broadened Kinetic Systems' capabilities and led to several commercial applications. One of them is General Atomics' fusion research program. Kinetic Systems equipment allows tokamak data to be acquired four to 15 times more rapidly. Ford Motor company uses the same technology to control and monitor transmission testing facilities.

Source record↗
NASA NTRS1987

High intensity 5 eV atomic oxygen source and Low Earth Orbit (LEO) simulation facility

An atomic oxygen exposure facility has been developed for studies of material degradation. The goal of these studies is to provide design criteria and information for the manufacture of long life (20 to 30 years) construction materials for use in LEO. The studies that are being undertaken using the facility will provide: absolute reaction cross sections for use in engineering design problems; formulations of reaction mechanisms; and calibration of flight hardware (mass spectrometers, etc.) in order to directly relate experiments performed in LEO to ground based investigations. The facility consists of: (1) a CW laser sustained discharge source of O atoms having a variable energy up to 5 eV and an intensity between 10(15) and 10(17) O atoms s(-1) cm(-2); (2) an atomic beam formation and diagnostics system consisting of various stages of differential pumping, a mass spectrometer detector, and a time of flight analyzer; (3) a spinning rotor viscometer for absolute O atom flux measurements; and (4) provision for using the system for calibration of actual flight instruments. Surface analysis equipment is available for the characterization of material surfaces before and after exposure to O atoms.

Cross, J. B.↗
NASA NTRS1978

An interpretation of Mariner 10 helium /584 A/ and hydrogen /1216 A/ interplanetary emission observations

Measurements of the interplanetary emissions of both He(584 A) and H(1216 A) on January 28, 1974, a time of solar minimum, are reported and discussed. An analysis of the Mariner 10 ultraviolet spectrometer data shows that a simultaneous measurement of both emissions results in a self-consistent determination of the physical properties of the interstellar wind. With the aid of a model the number densities of helium and hydrogen outside the solar system were found to be 0.008 + or - 0.003/cu cm and 0.04 (+0.03, -0.02)/cu cm, respectively, which indicates a He/H ratio of 0.20 (+0.30, -0.13). Values characterizing the helium cone, interstellar wind temperature, effective lifetime of hydrogen atoms in the solar system, and downstream direction of the interstellar wind are presented.

Ajello, J. M.↗
DOE OSTI2022

Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-Ray Spectroscopy

The electronic excitation occurring on adsorbates at ultrafast timescales from optical lasers that initiate surface chemical reactions is still an open question. Here, in this work, we report the ultrafast temporal evolution of x-ray absorption spectroscopy (XAS) and x-ray emission spectroscopy (XES) of a simple well-known adsorbate prototype system, namely carbon (C) atoms adsorbed on a nickel [Ni(100)] surface, following intense laser optical pumping at 400 nm. We observe ultrafast (~100 fs) changes in both XAS and XES showing clear signatures of the formation of a hot electron-hole pair distribution on the adsorbate. This is followed by slower changes on a few picoseconds timescale, shown to be consistent with thermalization of the complete C/Ni system. Density functional theory spectrum simulations support this interpretation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Atomic Layer Deposition Overcoating Improves Catalyst Selectivity and Longevity in Propane Dehydrogenation

Propylene, a precursor for commodity chemicals and plastics, is produced by propane dehydrogenation (PDH). An increase in PDH yield via added catalyst activity, lifetime, or selectivity represents significant energy and economic savings. Using Pt dispersed on Al2O3 extrudate supports as a commercially relevant model system, we demonstrate that atomic layer deposition (ALD) metal oxide overcoats, used to tailor metal-active sites, can increase PDH yield and selectivity. We investigate the interplay of Pt loading, ALD overcoat thickness, and Al 2 O 3 support surface area on PDH activity, selectivity, and catalyst stability to show that applying a 6-8 A thick layer of Al 2 O 3 on low-surface area Al 2 O 3 supports of similar to 90 m 2 /g surface area yields the optimal combination of stability and activity, while increasing propylene selectivity from 91 to 96%. Increased stability upon steaming deactivation occurs because the Al 2 O 3 overcoat prevents the Pt nanoparticles from sintering. We speculate that the ALD overcoat selectively binds to the undercoordinated sites on the Pt nanoparticles, while leaving the more selective terrace sites available for dehydrogenation.

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

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Probing the Gaseous Disk of T Tau N with CN 5-4 Lines

We present spectrally resolved observations of the young multiple system T Tau in atomic and molecular lines obtained with the Heterodyne Instrument for the Far Infrared on board Herschel. While CO, H2O, [C ii], and SO lines trace the envelope and the outflowing gas up to velocities of 33 km s(exp −1) with respect to systemic, the CN 5-4 hyperfine structure lines at 566.7, 566.9 GHz show a narrow double-peaked profile centered at systemic velocity, consistent with an origin in the outer region of the compact disk of T Tau N. Disk modeling of the T Tau N disk with the thermo-chemical code ProDiMo produces CN line fluxes and profiles consistent with the observed ones and constrain the size of the gaseous disk (R(sub out) = 110(+10/−20) AU) and its inclination (i = 25 deg +/- 5 deg). The model indicates that the CN lines originate in a disk upper layer at 40-110 AU from the star, which is irradiated by the stellar UV field and heated up to temperatures of 50-700 K. With respect to previously observed CN 2-1 millimeter lines, the CN 5-4 lines appear to be less affected by envelope emission, due to their larger critical density and excitation temperature. Hence, high-J CN lines are a unique confusion-free tracer of embedded disks, such as the disk of T Tau N.

Far Infrared↗
DOE OSTI2022

Systems and methods for designing new materials for superlubricity

A method for designing new materials for superlubricity comprises developing, on a computational system, a computational supercell comprising x unit cells of a base material, each unit cell comprising y atoms of the base material. The computational system replaces randomly chosen z atoms of the base material with an impurity atom of an impurity material to form a candidate material. The computational system determines volumetric strain of the candidate material. In response to the volumetric strain exceeding a predetermined threshold, the computational system determines that the candidate material has superlubricity. The computational system displays the candidate material to a user if the candidate material has superlubricity.

Narayanan, Badri↗
DOE OSTI2022

Efficient and interpretable graph network representation for angle-dependent properties applied to optical spectroscopy

Abstract Graph neural networks are attractive for learning properties of atomic structures thanks to their intuitive graph encoding of atoms and bonds. However, conventional encoding does not include angular information, which is critical for describing atomic arrangements in disordered systems. In this work, we extend the recently proposed ALIGNN (Atomistic Line Graph Neural Network) encoding, which incorporates bond angles, to also include dihedral angles (ALIGNN-d). This simple extension leads to a memory-efficient graph representation that captures the complete geometry of atomic structures. ALIGNN-d is applied to predict the infrared optical response of dynamically disordered Cu(II) aqua complexes, leveraging the intrinsic interpretability to elucidate the relative contributions of individual structural components. Bond and dihedral angles are found to be critical contributors to the fine structure of the absorption response, with distortions that represent transitions between more common geometries exhibiting the strongest absorption intensity. Future directions for further development of ALIGNN-d are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermal Scattering Law Data Development for Paraffin Wax

Paraffin wax is often used as a nuclear moderator to slow down the fast neutrons in experimental critical assemblies [1]. It is a colorless and soft solid material that consists primarily of straight-chain alkanes (n-alkanes), which are hydrocarbons with the general formula CnH2n+2 [2-3]. The length of the hydrocarbon chain ranges from C20 to C30 and higher [2]. It is distinguished by its solid state at room temperature and begins to melt above approximately 310 K [4]. Paraffin wax is a commonly employed substance in the manufacture of shielding. One of its noteworthy characteristics is its ability to effectively absorb the neutrons. Also, it possesses a high macroscopic cross section, which enables it to efficiently moderate neutrons. As a result, paraffin wax is extensively utilized in various applications where moderation and shielding of neutrons are needed. For simulations, it is necessary to evaluate its thermal scattering law (TSL) and cross sections. Computationally, classical molecular dynamics (CMD) simulations provide the capability of simulating atomic details. For example, several unary, binary, and few multi component mixtures have been investigated of the paraffin model by using molecular dynamics simulations [5-12]. An assessment of thermal neutron scattering in a heavy paraffinic oil treated both as a solid and a viscous fluid containing 25% linear branched paraffin (C30H62), 35% one ring cycloalkane (C30H60), 15% two rings cycloalkane (C30H58), and 25% aromatic (C30H60) chains has been studied using CMD simulations for producing TSL data [13]. Nevertheless, there is lack of TSL and cross section data for paraffin wax as most of the reported analyses focus on the unary and binary mixture of n-alkanes, which is not consistent with actual paraffin wax [2]. In this work, we applied the equilibrium CMD simulations technique to explore the structure and dynamical properties of wax, which are fundamental input to calculate the TSL. A paraffin wax system was modeled using the CMD code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) [14-15] with the semi-empirical COMPASS [16] force field. The density of state (DOS) was calculated from the normalized velocity autocorrelation function (VACF), which is the Fourier transform of the normalized VACF. The DOS was used for the calculation of the TSL and thermal scattering cross sections. The paraffin wax atomic system was constructed by using the MedeA material design platform [17], and was benchmarked using available properties (i.e., density, bond lengths, angles, diffusivity, and viscosity).

Nuclear Criticality Safety Program (NCSP)↗
DOE OSTI2021

Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations

Abstract Understanding the quantum dynamics of spin defects and their coherence properties requires an accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from first principles calculations. We present a real-space approach based on density functional theory for the calculation of spin-Hamiltonian parameters, where only selected atoms are treated at the all-electron level, while the rest of the system is described with the pseudopotential approximation. Our approach permits calculations for systems containing more than 1000 atoms, as demonstrated for defects in diamond and silicon carbide. We show that only a small number of atoms surrounding the defect needs to be treated at the all-electron level, in order to obtain an overall all-electron accuracy for hyperfine and zero-field splitting tensors. We also present results for coherence times, computed with the cluster correlation expansion method, highlighting the importance of accurate spin-Hamiltonian parameters for quantitative predictions of spin dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Correlating the three-dimensional atomic defects and electronic properties of two-dimensional transition metal dichalcogenides

The electronic, optical and chemical properties of two-dimensional transition metal dichalcogenides strongly depend on their three-dimensional atomic structure and crystal defects. Using Re-doped MoS 2 as a model system, here we present scanning atomic electron tomography as a method to determine three-dimensional atomic positions as well as positions of crystal defects such as dopants, vacancies and ripples with a precision down to 4 pm. We further measure the three-dimensional bond distortion and local strain tensor induced by single dopants. By directly offering these experimental three-dimensional atomic coordinates to density functional theory, we obtain more accurate electronic band structures than derived from conventional density functional theory calculations that relies on relaxed three-dimensional atomic coordinates. We anticipate that scanning atomic electron tomography not only will be generally applicable to determine the three-dimensional atomic coordinates of two-dimensional materials, but also will enable ab initio calculations to better predict the physical, chemical and electronic properties of these materials.

36 MATERIALS SCIENCE↗
NASA NTRS1981

The SA-2239/WLQ-4(V) Cutty Sark distribution system

A redundant frequency and time distribution system provides a multiplicity of isolated outputs, all of which are derived from three atomic frequency standards. The distribution system monitors input parameters of the signals coming from the Cesium Standards and selects one to be the primary standard, phase locks an internal oscillator which has excellent aging characteristics in the open loop mode and acts as a filter to provide phase noise improvement, and generates 1 megahertz and 100 kHz by direct synthesis. Additionally, the system distributes RF and timing signals consisting of 5 MHz, 1 MHz, 100 kHz, BCD Time-of-Day, 1 pps and 1 ppm.

Vulcan, A.↗
NASA NTRS1982

Outer satellite atmospheres: Their nature and planetary interactions

Significant progress is reported in early modeling analysis of observed sodium cloud images with our new model which includes the oscillating Io plasma torus ionization sink. Both the general w-D morphology of the region B cloud as well as the large spatial gradient seen between the region A and B clouds are found to be consistent with an isotropic flux of sodium atoms from Io. Model analysis of the spatially extended high velocity directional features provided substantial evidence for a magnetospheric wind driven gas escape mechanism from Io. In our efforts to define the source(s) of hydrogen atoms in the Saturn system, major steps were taken in order to understand the role of Titan. We have completed the comparison of the Voyager UVS data with previous Titan model results, as well as the update of the old model computer code to handle the spatially varying ionization sink for H atoms.

Smyth, W. H.↗