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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations for Z between 2 and 106

Electron binding energies in neutral atoms have been calculated relativistically, with the requirement of complete relaxation. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all elements with atomic numbers ranging from 2 to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. Binding energies including relaxation are listed for all electrons in all atoms over the indicated range of atomic numbers. A self-energy correction is included for the 1s, 2s, and 2p(1/2) levels. Results for selected atoms are compared with energies calculated by other methods and with experimental values.

Huang, K.-N.↗
NASA NTRS1991

Interactions of atomic oxygen with material surfaces in low Earth orbit: Preliminary results from experiment A0114

The University of Alabama at Huntsville atomic oxygen experiment consisted of two trays of 64 one inch diameter solid samples. One tray was placed on the leading edge and one on the trailing edge of the spacecraft. Half of each sample was covered to provide a control. Thus it was intended that the effects of atomic oxygen and solar ultraviolet radiation on the surface properties of each material could be distinguised from each other and from the effects of aging. Sixteen of the samples were placed on a thermally isolated plate of highly polished aluminum, while the main plate was coated with the thermal control coating S13-GLO. Though the experiment was entirely passive, it was hoped that the effects of thermal activation might be observed, if present. The plates were expected to stabilize at temperatures differing by 20 to 30 C. The experiment also carried a device to measure the spacecraft altitude and several oxygen atom reflectometers which have not been analyzed to date. The samples included thin films of metals Os, Ir, Pt, Ni, W, Mo, and Al coated onto fused silica optical flats; metal carbides (WC, SiC), solid carbons of various types, eight polymers and some other coatings of various types.

Gregory, John C.↗
DOE OSTI2023

Self-consistent implementation of locally scaled self-interaction-correction method

Recently proposed local self-interaction correction (LSIC) method is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each point in space by scaling the exchange–correlation and Coulomb energy densities. The LSIC method is exact for the one-electron densities, also recovers the uniform electron gas limit of the uncorrected density functional approximation, and reduces to the well-known Perdew–Zunger SIC (PZSIC) method as a special case. This article presents the self-consistent implementation of the LSIC method using the ratio of Weizsäcker and Kohn–Sham kinetic energy densities as an iso-orbital indicator. The atomic forces as well as the forces on the Fermi-Löwdin orbitals are also implemented for the LSIC energy functional. Results show that LSIC with the simplest local spin density functional predicts atomization energies of the AE6 dataset better than some of the most widely used generalized-gradient-approximation (GGA) functional and barrier heights of the BH6 database better than some of the most widely used hybrid functionals. The LSIC method [a mean absolute error (MAE) of 0.008 Å] predicts bond lengths of a small set of molecules better than the PZSIC-LSDA (MAE 0.042 Å) and LSDA (0.011 Å). Furthermore, this work shows that accurate results can be obtained from the simplest density functional by removing the self-interaction-errors using an appropriately designed SIC method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2022

Deep Space Atomic Clock Technology Demonstration Mission Results

The Deep Space Atomic Clock (DSAC), a NASA Technology Demonstration Mission, was launched into low-Earth orbit on June 25, 2019 as a hosted payload aboard General Atomics’ Orbital Test Bed (OTB) spacecraft. The DSAC mission has been conducting a two-year demonstration of a mercury ion atomic clock to characterize its space-based performance and to validate its utility for deep space navigation and radio science. Analysis of the collected data using JPL’s GIPSY-OASIS software has shown DSAC’s AD at one-day to be near 310-15; much better than required AD of 210-14. Such low spacecraft clock errors will enable one-way radiometric tracking data with precision equivalent to or better than current-day two way tracking data, allowing a shift to a more efficient and flexible one-way deep space navigation architecture. To verify this, an analog deep space navigation experiment was performed using JPL’s operational navigation software (Monte). The experiment recovered orbit solutions with reduced data sets and geometric variations that are more representative of deep space missions, and showed that orbit determination using DSAC derived data is on par with more traditional two-way datatypes. As a technology demonstrator, DSAC’s development focus has been on maturing the mercury ion trap clock technology rather than achieving the smallest size, weight, and power (SWaP). Over the course of DSAC’s development the project has identified numerous improvements that could be made to significantly reduce SWaP for DSAC’s next version. Indeed, DSAC-2 was recently selected by NASA for further demonstration on the VERITAS mission to Venus. This work will review the DSAC technology, mission, and results from its two-year mission.

Wang, Rabi↗
NASA NTRS1983

Sputtered coatings for protection of spacecraft polymers

Kapton polyimide oxidizes at significant rates (4.3x10(-24) gram/incident oxygen atom) when exposed in low Earth orbit to the ram atomic oxygen flux. Ion beam sputter deposited thin films of Al2O3 and SiO2 as well as a codeposited mixture of predominantly SiO2 with a small amount of polytetrafluoroethylene were evaluated and found to be effective in protecting Kapton from oxidation in both laboratory plasma ashing tests as well as in space on board shuttle flight STS-8. A protective film of or = 96 percent SiO2 and or = 4 percent polytetrafluoroethylene was found to be very flexible compared to the pure metal oxide coatings and resulted in mass loss rates that were 0.2 percent of that of the unprotected Kapton. The optical properties of Kapton for wavelengths investigated between 0.33 and 2.2 microns were not significantly altered by the presence of the coatings or changed by exposure of the coated Kapton to the low Earth orbital ram environment.

Banks, B. A.↗
DOE OSTI2022

Ab initio calculations in atoms, molecules, and solids, treating spin–orbit coupling and electron interaction on an equal footing

We incorporate explicit, non-perturbative treatment of spin–orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in which material specificity, electron correlation, and spin–orbit coupling effects can be captured accurately and on an equal footing, with favorable computational scaling vs system size. We adopt relativistic effective-core potentials that have been obtained by fitting to fully relativistic data and that have demonstrated a high degree of reliability and transferability in molecular systems. This results in a two-component spin-coupled Hamiltonian, which is then treated by generalizing the ab initio AFQMC approach. We demonstrate the method by computing the electron affinity in Pb, the bond dissociation energy in Br 2 and I 2 , and solid Bi.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Oxygen atom reaction with shuttle materials at orbital altitudes

Significant effects of the environment on payload bay materials observed on all flights are discussed. The STS 5 experiment is described. Increased outgassing rates resulting in possible localized effects on experiments, changes in optical control surfaces, and photoemission from reaction products are considered.

Leger, L. J.↗
NASA NTRS1992

Simulation of the synergistic low Earth orbit effects of vacuum thermal cycling, vacuum UV radiation, and atomic oxygen

In order to assess the low Earth orbit (LEO) durability of candidate space materials, it is necessary to use ground laboratory facilities which provide LEO environmental effects. A facility combining vacuum thermal cycling and vacuum ultraviolet (VUV) radiation has been designed and constructed at NASA Lewis Research Center for this purpose. This facility can also be operated without the VUV lamps. An additional facility can be used to provide VUV exposure only. By utilizing these facilities, followed by atomic oxygen exposure in an RF plasma asher, the effects of the individual vacuum thermal cycling and VUV environments can be compared to the effect of the combined vacuum thermal cycling/VUV environment on the atomic oxygen durability of materials. The synergistic effects of simulated LEO environmental conditions on materials were evaluated by first exposing materials to vacuum thermal cycling, VUV, and vacuum thermal cycling/VUV environments followed by exposure to atomic oxygen in an RP plasma asher. Candidate space power materials such as atomic oxygen protected polyimides and solar concentrator mirrors were evaluated using these facilities. Characteristics of the Vacuum Thermal Cycling/VUV Exposure Facility which simulates the temperature sequences and solar ultraviolet radiation exposure that would be experienced by a spacecraft surface in LEO are discussed. Results of durability evaluations of some candidate space power materials to the simulated LEO environmental conditions will also be discussed. Such results have indicated that for some materials, atomic oxygen durability is affected by previous exposure to thermal cycling and/or VUV exposure.

Dever, Joyce A.↗
NASA NTRS1991

Atomic oxygen flux and fluence calculation for Long Duration Exposure Facility (LDEF)

The LDEF mission was to study the effects of the space environment on various materials over an extended period of time. One of the important factors for materials degradation in low earth orbit is the atomic oxygen fluxes and fluences experienced by the materials. These fluxes and fluences are a function of orbital parameters, solar and geomagnetic activity, and material surface orientation. Calculations of atomic oxygen fluences and fluxes for the LDEF mission are summarized. Included are descriptions of LDEF orbital parameters, solar and geomagnetic data, computer code FLUXAV, which was used to perform calculations of fluxes and fluences, along with a discussion of the calculated fluxes and fluences.

Bourassa, Roger J.↗
NASA NTRS1992

SiO(X) coatings for atomic oxygen protection of polyimide Kapton in low earth orbit

Sputter-deposited SiO(X) (where X between 1.9 and 2.0) thin film coatings have been found to be durable to atomic oxygen. Such coatings will be used to protect polyimide Kapton photovoltaic array blankets from atomic oxygen attack in low earth orbit (LEO) on the Space Station Freedom (SSF). Monte Carlo modeling of atomic oxygen attack at defect sites in protected Kapton exposed in laboratory RF plasma ashers and on solar tracking photovoltaic arrays in space has been conducted to enable understanding of degradation processes relevant to the durability of the SSF solar array blanket. SiO(X) protective coating performance data from RF plasma asher tests will be presented, along with Monte Carlo modeling considerations, to enable the projection of in-space durability of the SSF solar array blankets based on ground laboratory test results.

Banks, Bruce A.↗
NASA NTRS1982

A facility for the simulation of low orbit atmospheric oxygen bombardment

A molecular beam facility to simulate the space environment of a spacecraft at low orbit was designed with the intent of studying the effect on the properties of optical elements of oxygen atoms impacting at orbital velocity. The four-stage differentially pumped molecular beam facility includes a variety of oxygen atom beam sources which cover a wide range of velocities (1 km/sec to approximately 8 km/sec), in addition to the ultra-clean experimental environmental of an ultra-high vacuum chamber and an optical diagnostic set-up. The primary oxygen atom beam source used to obtain the 8 km/sec O atoms is an arc heated source. It consists of a modified commercially available plasma torch. The modifications include attachments which provide for a nozzle which is used to expand the atomic beam into the vacuum system, and exhaust channels to dispose of excess torch gas. The torch operates in the 'nontransferred' mode of operation, that is the electric arc is confined within the torch. A plasma is formed in helium by a dc arc. A small amount of O2 is injected downstream from the arc where it is thermally dissociated by the hot He into oxygen atoms. The high temperature and isentropic expansion give the oxygen atoms their velocity. Using seeded beam techniques, oxygen atom beams of approximately 3.5 and approximately 1.5 km/sec, respectively, are obtained.

Arnold, G. S.↗
DOE OSTI2021

Machine Learned Hückel Theory: Interfacing Physics and Deep Neural Networks

The Hückel Hamiltonian is an incredibly simple tight-binding model known for its ability to capture qualitative physics phenomena arising from electron interactions in molecules and materials. Part of its simplicity arises from using only two types of empirically fit physics-motivated parameters: the first describes the orbital energies on each atom and the second describes electronic interactions and bonding between atoms. By replacing these empirical parameters with machine-learned dynamic values, we vastly increase the accuracy of the extended Hückel model. The dynamic values are generated with a deep neural network, which is trained to reproduce orbital energies and densities derived from density functional theory. The resulting model retains interpretability, while the deep neural network parameterization is smooth and accurate and reproduces insightful features of the original empirical parameterization. Altogether, this work shows the promise of utilizing machine learning to formulate simple, accurate, and dynamically parameterized physics models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

An–imidophosphorane (An = U–Pu) bond covalency and proton-coupled electron transfer thermodynamics driven by orbital energy matching

A series of mid-actinide (An = U–Pu) tetrahomoleptic complexes supported by highly electron-donating imidophosphorane ligands, NPC ([NP t Bu(pyrr) 2 ] − , where t Bu = C(CH 3 ) 3 ; pyrr = pyrrolidinyl = N(C 4 H 8 )), are systematically investigated computationally and experimentally to elucidate the nature of actinide–ligand (An–L) covalency across the An 3+/4+/5+ oxidation states. Trends in An–L bonding and redox properties for these complexes, together with their protonated counterparts, are examined using orbital-, electron density-, and energy-decomposition-based methods. This integrated approach reveals progressively improved energy matching between α-spin An 5f and N im 2p orbitals with increasing atomic number and oxidation state, becoming particularly pronounced in the ligand-dominant π-bonding orbitals of An 4+ and An 5+ . In contrast to the An 3+ species, the enhanced An 5f π contributions in the higher-valent counterparts drive the increase in An–N im covalency for later An, thereby inverting the covalency trend to U < Np < Pu. Redistribution of electron density towards the An and N im atomic basins due to the growing energy-matching assisted covalency correlates with higher pKa values and increased N im –H bond dissociation free energies in protonated An 4+ complexes. Electron density at Nim in An 4+ shows a linear correlation with the p K a values calculated via the Bordwell equation. Calculations predict a cathodic shift of 0.84–1.00 V in the redox couples upon protonation, a trend validated when experimentally accessible. These findings demonstrate an increasing role of covalency driven by orbital energy matching from U to Pu in tuning the thermodynamic driving force for proton-coupled electron transfer in the An 5+ species.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

An Orbital Basis Set for Double Photoionization of Atoms and Molecules

The ab initio theoretical treatment of one-photon double photoionization processes has been limited to atoms and diatomic molecules by the challenges posed by large grid-based representations of the double ionized continuum wave function. To provide a path for extensions to polyatomics, an energy-adapted orbital basis approach is demonstrated that reduces the dimensions of such representations and simultaneously allows larger time steps in time-dependent computational descriptions of double ionization. Additionally, an algorithm that exploits the diagonal nature of the two-electron integrals in the grid basis and dramatically accelerates the transformation between grid and orbital representations is presented. Excellent agreement between the present results and benchmark theoretical calculations is found for H – and Be atoms, as well as the hydrogen molecule, including for the triply differential cross sections that relate the angular distribution and energy sharing of all of the particles in the molecular frame.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Atomic oxygen interaction at defect sights in protective coatings on polymers flown on LDEF

Although the Long Duration Exposure Facility (LDEF) has exposed materials with a fixed orientation relative to the ambient low-Earth-orbital environment, arrival of atomic oxygen is angularly distributed as a result of the atomic oxygen's high temperature Maxwellian velocity distribution and the LDEF's orbital inclination. Thus, atomic oxygen entering defects in protective coatings on polymeric surfaces can cause wider undercut cavities than the size of the defect in the protective coating. Because only a small fraction of atomic oxygen reacts upon first impact with most polymeric materials, secondary reactions with lower energy thermally accommodated atomic oxygen can occur. The secondary reactions of scattered and/or thermally accommodated atomic oxygen also contribute to widening the undercut cavity beneath the protective coating defect. As the undercut cavity enlarges, exposing more polymer, the probability of atomic oxygen reacting with underlying polymeric material increases because of multiple opportunities for reaction. Thus, the effective atomic oxygen erosion yield for atoms entering defects increases above that of the unprotected material. Based on the results of analytical modeling and computational modeling, aluminized Kapton multilayer insulation exposed to atomic oxygen on row 9 lost the entire externally exposed layer of polyimide Kapton, yet based on the results of this investigation, the bottom surface aluminum film must have remained in place, but crazed. Atomic oxygen undercutting at defect sites in protective coatings on graphite epoxy composites indicates that between 40 to 100 percent of the atomic oxygen thermally accommodates upon impact, and that the reaction probability of thermally accommodated atomic oxygen may range from 7.7 x 10(exp -6) to 2.1 x 10(exp -3), depending upon the degree of thermal accommodation upon each impact.

Banks, Bruce A.↗
NASA NTRS1990

The effect of leveling coatings on the atomic oxygen durability of solar concentrator surfaces

Space power systems for Space Station Freedom will be exposed to the harsh environment of low earth orbit (LEO). Neutral atomic oxygen is the major constituent in LEO and has the potential of severely reducing the efficiency of solar dynamic power systems through degradation of the concentrator surfaces. Several transparent dielectric thin films have been found to provide atomic oxygen protection, but atomic oxygen undercutting at inherent defect sites is still a threat to solar dynamic power system survivability. Leveling coatings smooth microscopically rough surfaces, thus eliminating potential defect sites prone to oxidation attack on concentrator surfaces. The ability of leveling coatings to improve the atomic oxygen durability of concentrator surfaces was investigated. The application of a EPO-TEK 377 epoxy leveling coating on a graphite epoxy substrate resulted in an increase in solar specular reflectance, a decrease in the atomic oxygen defect density by an order of magnitude and a corresponding order of magnitude decrease in the percent loss of specular reflectance during atomic oxygen plasma ashing.

Degroh, Kim K.↗