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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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A laminar flow through resonance fluorescence technique, which permits the direct measurement of absolute density for most atomic and diatomic constituents in the stratosphere was developed. This system is shown schematically and its use in determining O(3p) and OH densities is described.
The application of density functional theory (DFT) to a series of metal containing systems will be described. The focus will be on the calculation of accurate bond energies, especially metal-ligand successive bond energies. The DFT results will be compared with experiment and other levels of theory. If time permits, metal clusters will also be discussed.
The usefulness of the Massively Parallel Processor (MPP) for investigation of electronic structures and hyperfine properties of atomic and condensed matter systems was explored. The major effort was directed towards the preparation of algorithms for parallelization of the computational procedure being used on serial computers for electronic structure calculations in condensed matter systems. Detailed descriptions of investigations and results are reported, including MPP adaptation of self-consistent charge extended Hueckel (SCCEH) procedure, MPP adaptation of the first-principles Hartree-Fock cluster procedure for electronic structures of large molecules and solid state systems, and MPP adaptation of the many-body procedure for atomic systems.
The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+(sub n), MNO+, and MCO+(sub 2). The DFT works well for frequencies and geometries, even in cases with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of the successes as well as failures of DFT will be given.
The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.
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The convergence of electron and hole ground states of a dome-shaped InGaAs quantum dot as a function of the size of the surrounding buffer is explored.
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Neutral atomic oxygen is the most abundant component of the ionospheric plasma in the low Earth orbit environment (LEO; 200 to 700 kilometers altitude) and can produce significant degradation of some spacecraft materials. In order to produce a more complete understanding of the materials chemistry of atomic oxygen, the chemistry and physics of O-atom interactions with materials were determined in three radically different environments: (1) The Space Shuttle cargo bay in low Earth orbit (the EOIM-3 space flight experiment), (2) a high-velocity neutral atom beam system (HVAB) at Los Alamos National Laboratory (LANL), and (3) a microwave-plasma flowing-discharge system at JSC. The Space Shuttle and the high velocity atom beam systems produce atom-surface collision energies ranging from 0.1 to 7 eV (hyperthermal atoms) under high-vacuum conditions, while the flowing discharge system produces a 0.065 eV surface collision energy at a total pressure of 2 Torr. Data obtained in the three different O-atom environments referred to above show that the rate of O-atom reaction with polymeric materials is strongly dependent on atom kinetic energy, obeying a reactive scattering law which suggests that atom kinetic energy is directly available for overcoming activation barriers in the reaction. General relationships between polymer reactivity with O atoms and polymer composition and molecular structure have been determined. In addition, vacuum ultraviolet photochemical effects have been shown to dominate the reaction of O atoms with fluorocarbon polymers. Finally, studies of the materials chemistry of O atoms have produced results which may be of interest to technologists outside the aerospace industry. Atomic oxygen 'spin-off' or 'dual use' technologies in the areas of anisotropic etching in microelectronic materials and device processing, as well as surface chemistry engineering of porous solid materials are described.
A system for the vacuum deposition of atomic-oxygen durable coatings for reflective solar dynamic power systems (SDPS) concentrators was designed and demonstrated. The design issues pertinent to SDPS were developed by the Government Aerospace Systems Division of the Harris Corporation and are described in NASA-CR-179489. Both design and demonstration phases have been completed. At the time of this report the deposition system was ready for coating of facets for SDPS concentrators. The materials issue relevant to the coating work were not entirely resolved. These issues can only be resolved when substrates which are comparable to those which will be used in flight hardware are available. The substrates available during the contract period were deficient in the areas of surface roughness and contamination. These issues are discussed more thoroughly in the body of the report.
Fadeev equations for atomic problems involving Coulomb potentials below three particle breakup threshold, presenting solution methods and application to /e, H/ system
The standards promulgated by the Environmental Protection Agency (EPA) for carbon monoxide (CO), unburned hydrocarbon (HC), and oxides-of-nitrogen (NOx) emissions were the basis in a study of ways to reduce emissions from aircraft piston engines. A variable valve timing system, ultrasonic fuel atomization, and ignition system changes were postulated.
The interaction of a pyridine molecule with H and Cl atoms on a Si(111) surface is studied using a cluster model in conjunction with the B3LYP/6-3 1G level of theory. Regardless of the type of the neighboring atoms, the interaction of the pyridine with a hydrogen atom is very different from its interaction a chlorine atom. This system is discussed in terms of our atomic data storage proposal.
Core and repulsion integrals for Lowdin orthogonalized atomic orbitals in pi-electron systems
A model for the production of energetic neutral atoms (ENAs) in the Saturn/Titan system, that takes into account existing data on the spatial distribution of the background neutral density, the energy and spatial distributions of the energetic ions, and the energy dependence of the charge-exchange cross sections, is presented. Hydrogen production via H(+), H is presented in detail. The extended Saturn/Titan system is 'imaged' in energetic neutral H at 66 R(s) and 25-deg latitude. From this vantage point, the energetic H flux is 6 + or - 1 H/sq cm per sec between 10 and 100 keV. Comparing the predicted H spectrum with that observed by Kirsch et al. (1981), the production of neutral O is estimated, and it is concluded that O(+), H charge exchange in the inner magnetosphere is sufficient to account for all the ENA O production.
A description is given of the first results obtained with a new shock tube-electron beam facility designed to provide a versatile means for the systematic search for laser operation among several candidate metal atom-oxidizer systems. According to the current experimental approach, metal atoms are obtained in the vapor phase by the dissociation of metal compounds. A shock tube is employed to provide a short duration flow through an array of 29 supersonic flow-mixing nozzles. A high energy electron accelerator is used for the rapid initiation of chemical reaction in a mixed flow of encapsulated metal and oxidizer.