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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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259 records · Page 15
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NASA NTRS1988

Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions

The quantum mechanical problem of reactive or nonreactive scattering of atoms and molecules is formulated in terms of square-integrable basis sets with variational expressions for the reactance matrix. Several formulations involving expansions of the wave function (the Schwinger variational principle) or amplitude density (a generalization of the Newton variational principle), single-channel or multichannel distortion potentials, and primitive or contracted basis functions are presented and tested. The test results, for inelastic and reactive atom-diatom collisions, suggest that the methods may be useful for a variety of collision calculations and may allow the accurate quantal treatment of systems for which other available methods would be prohibitively expensive.

Schwenke, David W.↗
NASA NTRS1997

Extraterrestrial Helium (He@C60) Trapped in Fullerenes in the Sudbury Impact Structure

Fullerenes (C60 and C70) have recently been identified in a shock-produced breccia (Onaping Formation) associated with the 1.85-Ga Sudbury Impact Crater. The presence of parts-per-million levels of fullerenes in this impact structure raises interesting questions about the processes that led to the formation of fullerenes and the potential for delivery of intact organic material to the Earth by a large bolide (e.g., asteroid or comet). Two possible scenarios for the presence of fullerenes in the Sudbury impact deposits are that (1) fullerenes are synthesized within the impact plume from the C contained in the bolide; or (2) fullerenes are already present in the bolide and survived the impact event. The correlation of C and trapped noble gas atoms in meteorites is well established. Primitive meteorites contain several trapped noble gas components that have anomalous isotopic compositions, some of which may have a presolar origin. Several C-bearing phases, including SiC, graphite, and diamond, have been recognized as carriers of trapped noble gases. It has also been suggested that fullerenes (C60 and C70) might be a carrier of noble gas components in carbonaceous chondrites. Recently, fullerenes have been detected in separate samples in the Allende meteorite. Carbon-60 is large enough to enclose the noble gases He, Ne, Ar, Kr, and Xe, but it is too small to contain diatomic gases such as N2 or triatomic gases such as CO2. Recent experimental work has demonstrated that noble gases of a specific isotopic composition can be introduced into synthetic fullerenes at high temperatures and pressures; these encapsulated gases can then be released by the breaking of one or more C bonds during step-heating under vacuum. These thermal-release patterns for He encapsulated within the C60 molecule (He@C60) are similar to the patterns for acid residues of carbonaceous chondrites, suggesting that fullerenes could be an additional carrier of trapped noble gases in acid residues of meteorites. Analysis and Results: In order to characterize the noble gas compositions of the Sudbury fullerenes, we undertook a systematic study of acid-resistant residues throughout the C-rich layer (Black member) of the Onaping Formation. Samples were demineralized and extracted using standard techniques. The Onaping extracts were analyzed using several techniques, including UV-Vis adsorption, electro spray mass spectrometry, and laser desorption (linear and reflectron) time-of-flight (TOF) mass spectrometry (LDMS). The Sudbury fullerenes were then separated and purified using HPLC coupled with a photo diode array detector. The HPLC extracts containing the purified fullerenes were loaded into a metal tube furnace within a glove box under a N atmosphere in preparation for noble gas analyses. The 3-He and 4-He content of the fullerene extracts was measured using previously reported standard techniques . Discussion: Fullerenes (C60 and C70) in the Sudbury Impact Structure have been found to contain trapped He with a 3-He/4-He ratio greater than 5 x 10(exp -4). The 3-He/4-He ratio exceeds the accepted solar value by more than 30% and is more than 10x higher than the maximum reported mantle value. Terrestrial nuclear reactions or cosmic-my bombardment are not sufficient to generate such a high ratio. The 3-He/4-He ratios in the Sudbury fullerenes are similar to those determined for interplanetary dust particles. The greater-than-solar ratios of 3-He/4-He in the Sudbury fullerenes may indicate a presolar origin, although alternative mechanisms occurring in the ISM to explain these high ratios (e.g., spallation reactions, selective He implantation, etc.) cannot be entirely ruled out. We are currently attempting to isolate enough fullerene material to measure anomalous Ne (or Kr or Xe) contained within the C60 (e.g., the "pure" 22-Ne component) and thus determine whether the Sudbury fullerenes are indeed presolar in origin.

Becker, L.↗
NASA NTRS1973

Equations for the kinetic modeling of supersonically flowing electrically excited lasers

The equations for the kinetic modeling of a supersonically flowing electrically excited laser system are presented. The work focuses on the use of diatomic gases, in particular carbon monoxide mixtures. The equations presented include the vibrational rate equation which describes the vibrational population distribution, the electron, ion and electronic level rate equations, the gasdynamic equations for an ionized gas in the presence of an applied electric field, and the free electron Boltzmann equation including flow and gradient coupling terms. The model developed accounts for vibration-vibration collisions, vibration-translation collisions, electron-molecule inelastic excitation and superelastic de-excitation collisions, charge particle collisions, ionization and three body recombination collisions, elastic collisions, and radiative decay, all of which take place in such a system. A simplified form of the free electron Boltzmann equation is developed and discussed with emphasis placed on its coupling with the supersonic flow. A brief description of a possible solution procedure for the set of coupled equations is then discussed.

Lind, R. C.↗
NASA NTRS1988

Electron-temperature dependence of the recombination of electrons with O4(+) ions

The coefficient for recombination of O4(+) ions with electrons has been measured as a function of Te by analyzing electron- and ion-density decays in microwave-generated afterglow plasmas in neon-oxygen mixtures. Te values in the afterglow were elevated above those of the neutral species and ions by continuous application of microwave power. The data analysis included effects on the Te arising from inelastic collisions of electrons with the minority oxygen molecules and spatial nonuniformities of Te due to the spatially nonuniform microwave heating field. Over the temperature range Te = 143-5500 K the recombination coefficients were found to have a Te exp -z dependence, with z = 0.48 + 0.1 or - 0.05. While the values of the recombination coefficients for this dimer ion are an order of magnitude larger than those of the monomer ions, the temperature dependence is close to the Te exp -0.5 dependence predicted and often observed for diatomic ions.

Dulaney, J. L.↗
NASA NTRS1981

Structure and screening in molecular and metallic hydrogen at high pressure

A variational wavefunction is used to express the (spin restricted) Hartree-Fock energy as reciprocal lattice sums for static lattice FCC monatomic hydrogen and diatomic Pa3 molecular hydrogen. In the monatomic phase the hydrogenic orbital range closely parallels the inverse Thomas-Fermi wavevector; the corresponding energy E has a minimum of -0.929 Ryd/electron at r sub s = 1.67. For the diatomic phase E(r sub s) is similar, but the constituent energies, screening, and bond length reflect a qualitative change in the nature of the solid at r sub s = 2.8. This change is interpreted in terms of a transition from protons as structural units (at high density) to weakly interacting models (at low density). Insensitivity of the total energy to a rapid fall in the bond length suggests association with the rotational transition where the rapid molecular orientations characteristic of high pressures disappear and the molecules rotate freely at low pressure.

Wood, D. M.↗
NASA NTRS1978

Monte Carlo solution of Boltzmann equation for a simple model of highly nonequilibrium diatomic gases - Translational rotational energy relaxation

Theoretical results pertaining to internally excited translational-rotational energy relaxation in a spatially uniform diatomic gas far removed from solid boundaries are obtained by solving the Boltzmann equation by means of the Monte Carlo direct simulation method. The analysis is based on calculations involving three different types of initial conditions: equilibrium, nonequilibrium-equipartition (i.e., equipartition is satisfied, but the distributions are perturbed), and nonequilibrium-nonequipartition (i.e., both equipartition and the distributions are perturbed). Results of monatomic-gas simulations are also included to facilitate comparisons with the coupled translational-rotational relaxation simulations, and some simulations for a normal shock-wave structure are briefly examined. The results show that: (1) single-step transitions are the significant mechanisms of intermodal energy transfer; (2) translational-rotational transitions are coupled most efficiently for low-lying states of rotationally excited molecules and least efficiently for highly rotationally excited molecules; and (3) relaxation occurs via a successive set of distributions that are not Maxwell-Boltzmann (nonlocal Maxwellian).

Yoshikawa, K. K.↗
NASA NTRS2015

Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications

The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS (Energy-Corrected Sudden) and IOS (Infinite-Order Sudden) models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on interaction potentials between molecular absorber and molecular perturber. We have applied this formalism to address the line mixing for Raman and infrared spectra of molecules such as N2, C2H2, CO2, NH3, and H2O. By carrying out rigorous calculations, our calculated relaxation matrices are in good agreement with both experimental data and results derived from the ECS model.

Formalism↗