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General atom theory for volume ion production cost and rate in tenuous plasma having Maxwellian distribution of electron energies - detailed results for argon, cesium and helium gases
A semiempirical approach to the modeling of the kinetics of reaction systems containing both hot and nonhot atoms is proposed. The approach is based on the probabilistic kinetic theory of hot-atom reactions formulated by Wolfgang (1963), with transmission probabilities estimated for a rectangular potential barrier for hot-atom and nonhot-atom reactions. A computational scheme for determining product concentrations following hot and nonhot reactions in a system containing photolytically produced hot atoms is then applied to the DBr + CH4 and HBr + CD4 hot hydrogen atom systems studied by Martin and Willard (1964), and good agreement is obtained between theoretical and experimental results.
Atom-atom collision theory, comparing velocity criterion for inelastic scattering, Massey parameter and Landau-Zener parameter
Heavy atoms present challenges to atomic theory calculations due to the large number of electrons and their complicated interactions. Conventional approaches such as calculations based on Cowan’s code are limited and require a large number of parameters for energy agreement. One promising approach is relativistic configuration-interaction and many-body perturbation theory (CI-MBPT) methods. We present CI-MBPT results for various atomic systems where this approach can lead to reasonable agreement: La I, La II, Th I, Th II, U I, Pu II. Among atomic properties, energies, g-factors, electric dipole moments, lifetimes, hyperfine structure constants, and isotopic shifts are discussed. While in La I and La II accuracy for transitions is better than that obtained with other methods, more work is needed for actinides.
Partial differential equations for theory of atomic collisions
Atom equivalent energies have been derived from which the gas-phase heat of formation of explosive molecules can be estimated from fast, semiempirical density functional tight binding total energy calculations. The root-mean-square deviation and maximum deviation of the heats of formation from the experimental values for the set of 45 energetic molecules compiled by Byrd and Rice [ J. Phys. Chem. A, 2006, 110, 1005–1013] are 10.4 and 25.5 kcal/mol, respectively, using 4 atom equivalent energies and 7.4 and 15.0 kcal/mol, respectively, using 7 atom equivalent energies. These errors are around a factor of 2–3 larger than those obtained from density functional theory calculations but are smaller than those obtained from other semiempirical electronic structure methods. Heats of formation calculated with density functional tight binding theory using the 4 and 7 atom equivalent energies, the Byrd and Rice scheme, and the atom pair contribution method for a new set of 531 energetic molecules that contain only carbon, hydrogen, nitrogen, and oxygen are provided.
The accuracy of atomic theory calculations limits the extraction of nuclear charge radii from isotope shift measurements of odd-proton nuclei. For Na isotopes, though precise spectroscopic measurements have existed for more than half a century, calculations by different methods offer a wide range of values. Here, we present accurate atomic calculations to reliably extract the Na charge radii. By combining experimental matter radii with nuclear coupled-cluster calculations based on nucleon-nucleon and three-nucleon forces, we constrain the parameters obtained from the atomic calculations. Furthermore, this study guides atomic theory and highlights the importance of using accurate atomic and nuclear computations in our understanding of the size of light nuclei.
Atomic and molecular time-dependent quantum- mechanical perturbation theory with differential equation formulation within Hartree-Fock approximation
Coupled and uncoupled versions of Hartree-Fock theory, calculating atomic system linear response to external time dependent perturbation and Green function
In a number of recent experiments it was found that the logarithmic derivative with respect to volume of the adiabatic temperature increase with pressure P to be an approximately constant quantity n. It was found that n decreases slightly with temperature, to be virtually unaffected by increasing pressure and to take values between 4 and 8 for a wide variety of materials. It is shown that these findings can be substantiated from thermodynamic arguments, finite strain theory, atomic potential theory and experimental data on the thermal expansion coefficient and the bulk modulus B. It will be shown that n is independent of pressure if it is exactly equal to dB/dP + 1. For these materials d log gamma/d log v = -1, where gamma is the thermodynamic Gruneisenparameter. It will increase with P during an isothermal transformation if n dB/dP + 1 and decrease of n dB/dP + 1. For most materials n is close to dB/dP and the changes will be slight if pressures do not become too extreme. During an adiabatic transformation n is virtually constant. Adiabatic thermal models for planetary bodies were calculated and are presented.
The general status of a grant to investigate the applications of quantum theory in atomic and molecular scattering problems in hypersonic flow is summarized. Abstracts of five articles and eleven full-length articles published or submitted for publication are included as attachments. The following topics are addressed in these articles: fragmentation of heavy ions (HZE particles); parameterization of absorption cross sections; light ion transport; emission of light fragments as an indicator of equilibrated populations; quantum mechanical, optical model methods for calculating cross sections for particle fragmentation by hydrogen; evaluation of NUCFRG2, the semi-empirical nuclear fragmentation database; investigation of the single- and double-ionization of He by proton and anti-proton collisions; Bose-Einstein condensation of nuclei; and a liquid drop model in HZE particle fragmentation by hydrogen.
Two-phase flows were investigated by using high velocity nitrogen gas streams to atomize small-diameter liquid jets. Tests were conducted primarily in the acceleration-wave regime for liquid jet atomization, where it was found that the loss of droplets due to vaporization had a marked effect on drop size measurements. In addition, four identically designed two-fluid atomizers were fabricated and tested for similarity of spray profiles. A scattered-light scanner was used to measure a characteristic drop diameter, which was correlated with nitrogen gas flowrate. The exponent of 1.33 for nitrogen gas flowrate is identical to that predicted by atomization theory for liquid jet breakup in the acceleration-wave regime. This is higher than the value of 1.2 which was previously obtained at a sampling distance of 4.4 cm downstream of the atomizer. The difference is attributed to the fact that drop-size measurements obtained at a 2.2 cm sampling distance are less effected by vaporization and dispersion of small droplets and therefore should give better agreement with atomization theory. Profiles of characteristic drop diameters were also obtained by making at least five line-of-sight measurements across the spray at several horizontal positions above and below the center line of the spray.
Two-phase flows were investigated by using high velocity nitrogen gas streams to atomize small-diameter liquid jets. Tests were conducted primarily in the acceleration-wave regime for liquid jet atomization, where it was found that the loss of droplets due to vaporization had a marked effect on drop-size measurements. In addition, four identically designed two-fluid atomizers were fabricated and tested for similarity of spray profiles. A scattered-light scanner was used to measure a characteristic drop diameter, which was correlated with nitrogen gas flowrate. The exponent of 1.33 for nitrogen gas flowrate is identical to that predicted by atomization theory for liquid jet breakup in the acceleration-wave regime. This is higher than the value of 1.2 which was previously obtained at a smapling distance of 4.4 cm downstream of the atomizer. The difference is attributed to the fact that drop-size measurements obtained at a 2.2 cm sampling distance are less affected by vaporization and dispersion of small droplets and therefore should give better agreement with atomization theory. Profiles of characteristic drop diameters were also obtained by making at least five line-of-sight measurements across the spray at several horizontal positions above and below the center line of the spray.
The fluid mechanics of multi-phase flow breakup of liquid nitrogen, LN2, jets injected into sonic velocity nitrogen gasflow, was experimentally investigated. A scattered-light scanning instrument was used to measure the characteristic dropsize, D(sub v.5), of LN2 sprays and to determine the effect of droplet vaporization on experimental dropsize measurements. Under sonic gas-velocity conditions, liquid-jet breakup occurred in the regime of aerodynamic stripping. As a result, the following correlation of volume-median drop diameter, D(sub v.5), with atomizing gas flowrate, W(sub g), was derived for two-fluid atomizers; with atomizing gas flowrate, W(sub g), was derived for two-fluid atomizers; (D(sub v.5))(exp -1) = k(sub c)(W(sub g))(sup n), where proportionally constant k(sub c) and exponent n are functions of droplet vaporization rate. Partially vaporized sprays were investigated and it was found that n = 1.11, which is considerably less than the value of 1.33 that is predicted by atomization theory. This was attributed to the evaporative loss of very small droplets. As a result, the following expression was obtained experimentally: (D(sub v.5e))(exp -1) = 301(W(sub g))(sup 1.11). Values of D(sub v.5), that existed prior to partial vaporization of the LN2 sprays, were calculated and the following expression was derived for originally unvaporized LN2 sprays: (D(sub v.5))(exp -1) = 285(W(sub g))(sup 1.33). This expression agrees well with atomization theory that predicts n = 1.33, for liquid jet breakup in high-velocity gasflow.
The fluid mechanics of multi-phase flow breakup of liquid nitrogen, LN2, jets injected into sonic velocity nitrogen gasflow, was experimentally investigated. A scattered-light scanning instrument was used to measure the characteristic dropsize, D(sub v.5), of LN2 sprays and to determine the effect of droplet vaporization on experimental dropsize measurements. Under sonic gas-velocity conditions, liquid-jet breakup occurred in the regime of aerodynamic stripping. As a result, the following correlation of volume-median drop diameter, D(sub v.5), with atomizing gas flowrate, W(sub g), was derived for two-fluid atomizers: (D(sub v.5)) (exp -1) = k(sub c) (W(sub g)) (sup n), where proportionally constant k(sub c) and exponent n are functions of droplet vaporization rate. Partially vaporized sprays were investigated and it was found that n = 1.11, which is considerably less than the value of 1.33 that is predicted by atomization theory. This was attributed to the evaporative loss of very small droplets. As a result, the following expression was obtained experimentally: (D(sub v.5e)) (exp -1) = 301 (W(sub g)) (sub 1.11). Values of D(sub v.5), that existed prior to partial vaporization of the LN2 sprays, were calculated and the following expression was derived for originally unvaporized LN2 sprays: (D(sub v.5)) (exp -1) = 285 (W(sub g)) (sub 1.33). This expression agrees well with atomization theory that predicts n = 1.33, for liquid jet breakup in high-velocity gasflow.
Heat of adsorption for sodium, rubidium, and cesium on tungsten substrate - chemisorption