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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
NASA NTRS2022

Vibrational and Rovibrational Spectroscopy Applied to Astrochemistry

The detection of molecules in astrophysical environments almost always requires remote sensing. While radioastronomical observation and associated rotational spectroscopy are powerful astronomical tools, infrared spectral analysis provides a unique means of examining the observable universe, especially for molecules where permanent dipole moments are small or even non-existent. The molecular vibrations of small molecules are now able to be modeled via quantum chemistry and electronic structure theory conjoined to vibrational analysis to within spectroscopic accuracy in many cases. This chapter will showcase this success and build upon it to show how such advances are now being leveraged to describe molecular vibrations for molecules containing dozens of atoms, electronically excited states, "hot bands," exoplanetary atmospheric opacity data, and even emission of polycyclic aromatic hydrocarbons. All of these are required to prune the interstellar spectral garden of its "weeds" in search of "flowers" that will provide the necessary fingerprints for astronomers to be able to probe the heavens for its past, present, and future secrets.

Ryan C. Fortenberry↗
NASA NTRS1975

An auroral F-region study using in situ measurements by the Atmosphere Explorer-C satellite

The ion densities observed as the Atmosphere Explorer-C satellite passed through an aurora at F-region altitudes are compared to those calculated from photochemical theory using in situ measurements of atmospheric parameters (ionic and neutral composition; electron flux; neutral temperature; ion temperature) along the satellite track together with current values for reaction rates. Good agreement is obtained for the ions O2(+), NO(+), and N2(+). The atomic nitrogen densities calculated from the observed NO(+)/O2(+) ratio are found to account for about 60% of the N(+) production through electron impact on N and the resonant charge exchange of O(+)(2P) with N(4S). The N density at about 280 km, the region of the most intense electron fluxes (20 erg/sq cm/sec), is between 20 and 70 million/cu cm.

Torr, M. R.↗
NASA NTRS1991

Si II emission line diagnostics

The present study compares ratios of Si II UV emission lines in a variety of objects with computations based on recently published collisional data of Dufton and Kingston (1991). A high-quality spectrum of Alpha Tau (K5 III) obtained by Carpenter et al. (1991) is analyzed using the G270M mode of the GHRS on the HST, in addition to high-dispersion data from Skylab and IUE. Agreement between observation and theory is satisfactory for most lines. A blend with a line of Ni II accounts partially for the discrepancies and solves a problem with semiforbidden S II emission measures. Disagreement exists between certain observed flux ratios and computed values using recent atomic data for the intersystem lines. The discrepancy is most significant for Alpha Tau. The computed atomic collision strengths within the intersystem multiplet itself are argued as a possible cause of the discrepancy.

Judge, P. G.↗
NASA NTRS1988

Calculations of rate constants for the three-body recombination of H2 in the presence of H2

A new global potential energy hypersurface for H2 + H2 is constructed and quasiclassical trajectory calculations performed using the resonance complex theory and energy transfer mechanism to estimate the rate of three body recombination over the temperature range 100 to 5000 K. The new potential is a faithful representation of ab initio electron structure calculations, is unchanged under the operation of exchanging H atoms, and reproduces the accurate H3 potential as one H atom is pulled away. Included in the fitting procedure are geometries expected to be important when one H2 is near or above the dissociation limit. The dynamics calculations explicitly include the motion of all four atoms and are performed efficiently using a vectorized variable-stepsize integrator. The predicted rate constants are approximately a factor of two smaller than experimental estimates over a broad temperature range.

Schwenke, David W.↗
NASA NTRS1988

Calculations of rate constants for the three-body recombination of H2 in the presence of H2

A new global potential energy hypersurface for H2 + H2 is constructed and quasiclassical trajectory calculations performed using the resonance complex theory and energy transfer mechanism to estimate the rate of three body recombination over the temperature range 100 to 5000 K. The new potential is a faithful representation of ab initio electron structure calculations, is unchanged under the operation of exchanging H atoms, and reproduces the accurate H3 potential as one H atom is pulled away. Included in the fitting procedure are geometries expected to be important when one H2 is near or above the dissociation limit. The dynamics calculations explicitly include the motion of all four atoms and are performed efficiently using a vectorized variable-stepsize integrator. The predicted rate constants are approximately a factor of two smaller than experimental estimates over a broad temperature range.

Schwenke, David W.↗
NASA NTRS1991

Theoretical modelling of AFM for bimetallic tip-substrate interactions

Recently, a new technique for calculating the defect energetics of alloys based on Equivalent Crystal Theory was developed. This new technique successfully predicts the bulk properties for binary alloys as well as segregation energies in the dilute limit. The authors apply this limit for the calculation of energy and force as a function of separation of an atomic force microscope (AFM) tip and substrate. The study was done for different combinations of tip and sample materials. The validity of the universality discovered for the same metal interfaces is examined for the case of different metal interactions.

Bozzolo, Guillermo↗
NASA NTRS1991

Fluid hydrogen at high density - Pressure dissociation

A model for the Helmholtz free energy of fluid hydrogen at high density and high temperature is developed. This model aims at describing both pressure and temperature dissociation and ionization and bears directly on equations of state of partially ionized plasmas, as encountered in astrophysical situations and high-pressure experiments. This paper focuses on a mixture of hydrogen atoms and molecules and is devoted to the study of the phenomenon of pressure dissociation at finite temperatures. In the present model, the strong interactions are described with realistic potentials and are computed with a modified Weeks-Chandler-Andersen fluid perturbation theory that reproduces Monte Carlo simulations to better than 3 percent. Theoretical Hugoniot curves derived from the model are in excellent agreement with experimental data.

Saumon, Didier↗
NASA NTRS1977

Variational calculation of ground-state energy of iron atoms and condensed matter in strong magnetic fields

Variational calculations of the binding energies of iron atoms and condensed matter in strong magnetic fields (greater than 10 to the 12th gauss). These calculations include the electron exchange energy. The cohesive energy of the condensed matter, which is the difference between these two binding energies, is of interest in pulsar theories and in the description of the surfaces of neutron stars. It is found that the cohesive energy ranges from 2.6 keV to 8.0 keV.

Flowers, E. G.↗
NASA NTRS1978

Laser-enhanced dynamics in molecular rate processes

The present discussion deals with some theoretical aspects associated with the description of molecular rate processes in the presence of intense laser radiation, where the radiation actually interacts with the molecular dynamics. Whereas for weak and even moderately intense radiation, the absorption and stimulated emission of photons by a molecular system can be described by perturbative methods, for intense radiation, perturbation theory is usually not adequate. Limiting the analysis to the gas phase, an attempt is made to describe nonperturbative approaches applicable to the description of such processes (in the presence of intense laser radiation) as electronic energy transfer in molecular (in particular atom-atom) collisions; collision-induced ionization and emission; and unimolecular dissociation.

George, T. F.↗
NASA NTRS1980

A molecular beam investigation of the oxidation of CO on Pt/9/111/x/100//

The CO oxidation on Pt/9(111)x(100)/ was studied by molecular beam relaxation spectroscopy (MBRS). The reaction proceeded via the reaction of adsorbed CO and adsorbed oxygen. No evidence for direct reactive collisions between gaseous CO and adsorbed atomic oxygen was seen. The second order rate constant was measured by linearizing the reaction system to be 10 to the -7th exp/-(9700 kcal/mole)RT/ per sq cm s. The relatively low pre-exponential factor was explained by transition state theory on the basis of a high partition function for adsorbed carbon monoxide obtained previously from studies of CO desorption on this surface.

Fair, J. A.↗
NASA NTRS1974

Coherence and its application in the beam-foil light source

The beam-foil light source is shown to be very useful in spectroscopic work. Not only the lifetimes of highly excited, multiply charged atoms can be measured in a straightforward way, but also the fine-structure and hyperfine-structure separations and the Lande factors can be obtained due to the fact that the coherent excitations are created in the impulsive beam-foil collision. The theories suggested to explain the origin of coherence are presently incomplete.

Liu, C. H.↗
NASA NTRS1981

Spectroscopic diagnostics of the formation of auroral arcs

The theory and mechanisms for spectroscopic observations of auroral arcs are examined. The emission rate ratios of various spectroscopic features are used to determine the average energy of the auroral particles, noting that only proton bombardment of the atmosphere can produce the observed emissions of atomic hydrogen, Balmer alpha, and Balmer beta. The atomic hydrogen particles can cause excitation, stripping, or ionization. Differences in subsequent electron observations due to the relative energy levels of the bombardment are described, and the use of the First Negative bands of molecular N ions and the ground configuration transition in singly atomic O for optical emission studies is outlined. The mean energy of the bombarding electron flux can be obtained and may be equalled under certain conditions by the proton flux. Finally, the characteristics of an ideal spectrometer for exploring auroral emissions are introduced.

Rees, M. H.↗
NASA NTRS2000

"Genetically Engineered" Nanoelectronics

The quantum mechanical functionality of nanoelectronic devices such as resonant tunneling diodes (RTDs), quantum well infrared-photodetectors (QWIPs), quantum well lasers, and heterostructure field effect transistors (HFETs) is enabled by material variations on an atomic scale. The design and optimization of such devices requires a fundamental understanding of electron transport in such dimensions. The Nanoelectronic Modeling Tool (NEMO) is a general-purpose quantum device design and analysis tool based on a fundamental non-equilibrium electron transport theory. NEW was combined with a parallelized genetic algorithm package (PGAPACK) to evolve structural and material parameters to match a desired set of experimental data. A numerical experiment that evolves structural variations such as layer widths and doping concentrations is performed to analyze an experimental current voltage characteristic. The genetic algorithm is found to drive the NEMO simulation parameters close to the experimentally prescribed layer thicknesses and doping profiles. With such a quantitative agreement between theory and experiment design synthesis can be performed.

Klimeck, Gerhard↗
NASA NTRS2006

A New Finite-Conductivity Droplet Evaporation Model Including Liquid Turbulence Effect

A new approach to account for finite thermal conductivity and turbulence effects within atomizing droplets of an evaporating spray is presented in this paper. The model is an extension of the T-blob and T-TAB atomization/spray model of Trinh and Chen [9]. This finite conductivity model is based on the two-temperature film theory in which the turbulence characteristics of the droplet are used to estimate the effective thermal diffusivity for the liquid-side film thickness. Both one-way and two-way coupled calculations were performed to investigate the performance cf this model against the published experimental data.

Balasubramanyam, M. S.↗
NASA NTRS1993

Partitioning in REE-saturating minerals - Theory, experiment, and modelling of whitlockite, apatite, and evolution of lunar residual magmas

Compositions, including REEs determined by ion microprobe, of apatite and whitlockite in lunar rock assemblages rich in incompatible trace elements, are presented. Concentrations of REEs in lunar whitlockites are high, ranging from about 1.2 to 2.1 REEs (lanthanides + Y) per 56 oxygens. This slightly exceeds the level of two REE atoms per 56 oxygens at which the dominant substitution theoretically becomes saturated. This saturation effect leads to whitlockite REE(3+) D values at typical lunar whitlockite REE concentrations which are 30-40 percent lower than the D values at low concentrations. The halogen-to-phosphorous ratio in lunar melts is a key factor determining the REE distribution with crystalline assemblages. As long as P and REE concentrations of melts are in KREEP-like proportions, one or both of the phosphates will saturate in melts at similar REE concentrations.

Jolliff, Bradley L.↗
NASA NTRS1972

Effect of velocity-changing collisions on the output of a gas laser.

A theoretical model for the pressure dependence of the intensity of a gas laser is presented in which only velocity-changing collisions with foreign-gas atoms are included. This is a special case where the phase shifts are the same for the two atomic-laser levels or are so small that deflections are the dominant effect of collisions. A collision model for hard-sphere repulsive interactions is derived and the collision parameters, persistence of velocity and collision frequency, are assumed to be independent of velocity. The collision theory is applied to a third-order expansion of the polarization in powers of the cavity electric field (weak-signal theory). The resulting expression for the intensity shows strong pressure dependence. The collisions reduce the amount of saturation and the laser intensity increases with pressure in a characteristic fashion.

Borenstein, M.↗
NASA NTRS1980

Modified Iterative Extended Hueckel. 1: Theory

Iterative Extended Huekel is modified by inclusion of explicit effective internuclear and electronic interactions. The one electron energies are shown to obey a variational principle because of the form of the effective electronic interactions. The modifications permit mimicking of aspects of valence bond theory with the additional feature that the energies associated with valence bond type structures are explicitly calculated. In turn, a hybrid molecular, orbital valence, bond scheme is introduced which incorporates variant total molecular electronic density distributions similar to the way that Iterative Extended Hueckel incorporates atoms.

Aronowitz, S.↗