Gas phase reactions of compounds of interest for stratospheric chemistry
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Molina, M. J.↗
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Results for “GAS PHASE”
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Stability and photochemistry of ClO dimers formed at low temperature in the gas phase
The recent observations of elevated concentrations of the ClO radical in the austral spring over Antarctica have implicated catalytic destruction by chlorine in the large depletions seen in the total ozone column. One of the chemical theories consistent with an elevated concentration of the ClO is a cycle involving the formation of the ClO dimer through the association reaction: ClO + ClO = Cl2O2 and the photolysis of the dimer to give the active Cl species necessary for O3 depletion. Here, researchers report experimental studies designed to characterize the dimer of ClO formed by the association reaction at low temperatures. ClO was produced by static photolysis of several different precursor systems: Cl sub 2 + O sub 3; Cl sub 2 O sub 2; OClO + Cl sub 2 O spectroscopy in the U.V. region, which allowed the time dependence of Cl sub 2, Cl sub 2 O, ClO, OClO, O sub 3 and other absorbing molecules to be determined.
Cox, R. A.↗
Body frame close coupling wave packet approach to gas phase atom-rigid rotor inelastic collisions
The close coupling wave packet (CCWP) method is formulated in a body-fixed representation for atom-rigid rotor inelastic scattering. For J greater than j-max (where J is the total angular momentum and j is the rotational quantum number), the computational cost of propagating the coupled channel wave packets in the body frame is shown to scale approximately as N exp 3/2, where N is the total number of channels. For large numbers of channels, this will be much more efficient than the space frame CCWP method previously developed which scales approximately as N-squared under the same conditions.
Sun, Y.↗
Can interstellar H2S be formed via gas-phase reactions? - Calculations concerning the rates of the ternary and radiative association reactions between HS(+) and H2
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Herbst, Eric↗
CI, CII, and CO as tracers of gas phase carbon
In the dense interstellar medium, we find that about 20 percent of the total carbon abundance is in the form of CO, about 3 percent in C(sub I), and 100 percent in C(sub II) with uncertainties of factors of order 2. The abundance of other forms of gaseous carbon is negligible. CO is widespread throughout molecular clouds as is C(sub I). C(sub II) has only been observed near bright star-formation regions so far because of its high excitation energy. Further from ultraviolet sources it may be less abundant. Altogether we have accounted for about 1/3 of the total carbon abundance associated with dense molecular clouds. Since the other gaseous forms are thought to have negligible abundances, the rest of the carbon is probably in solid form.
Keene, Jocelyn↗
Classical trajectory studies of gas phase reaction dynamics and kinetics using ab initio potential energy surfaces
Strategies for constructing global potential energy surfaces from a limited number of accurate ab initio electronic energy calculations are discussed. Generally, these data are concentrated in small regions of configuration space (e.g., in the vicinity of saddle points and energy minima) and difficulties arise in generating a potential function that is globally well-behaved. Efficient computer codes for carrying out classical trajectory calculations on vector and parallel processors are also described. Illustrations are given from recent work on the following chemical systems: Ca + HF yields CaF + H, H + H + H2 yields H2 + H2, N + O2 yields NO + O and O + N2 yields NO + N. The dynamics and kinetics of metathesis, dissociation, recombination, energy transfer and complex formation processes will be discussed.
Jaffe, Richard L.↗
Rate constants for the gas phase reactions of the OH radical with CF3CF2CHCl2 (HCFC-225ca) and CF2ClCF2CHClF (HCFC-225cb)
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Zhang, Zhengyu↗
Gas-phase measurements of combustion interaction with materials for radiation-cooled chambers
Foil samples of Ir and Pt are exposed to combustion products in a controlled premixed environment at atmospheric pressure. Electrical heating of the foil samples is used to control the surface temperature and to elevate it above the radiative equilibrium temperature within the test apparatus. Profiles of temperature and OH concentration in the boundary layer adjacent to the specimen surface are measured by laser-induced fluorescence. Measured OH concentrations are significantly higher than equilibrium concentrations calculated for the known mixture ratio and the measured temperature profiles. This result indicates that superequilibrium concentrations of H-atoms and O-atoms are also present in the boundary layer, due to partial equilibrium of the rapid binary reactions of the H2/O2 chemical kinetic system. These experiments are conducted as part of a research program to investigate fundamental aspects of the interaction of combustion gases with advanced high-temperature materials for radiation-cooled thrusters.
Barlow, R. S.↗
Interstellar gas phase abundance of carbon, oxygen, nitrogen, copper, gallium, germanium, and krypton toward Zeta Ophiuchi
An analysis of weak (less than 10 mA) UV interstellar absorption line data obtained for the line of sight to the O9.5 IV star Zeta Oph is presented. Measurements of weak semiforbidden lines of N I, O I, Cu II, and a new UV detection of Na I are reported along with a small upper limit for C II. Interstellar detections of Ga II, Ge II, and Kr I are also presented. Ga, Ge, and Kr represent the heaviest elements detected in the ISM. A comparison of the derived column densities to cosmic abundances shows Ga to be depleted by about -1.2 dex while Ge is overabundant by +0.2 dex. Assuming Kr to be undepleted, a logarithmic cosmic abundance of Kr/H = 2.95 is obtained on the scale where H = 12.00.
Cardelli, Jason A.↗
Thermal degradation events as health hazards - Particle vs gas phase effects, mechanistic studies with particles
Experiments on animal subjects are performed to demonstrate that significant lung injury can result from the inhalation of ultrafine TiO2 or Al2O3 particles. The methods include intratracheal instillation of particles, long-term inhalation of particles, and in vitro studies of alveolar macrophages (AMs) to study the production of fibroplast growth factors. The ultrafine TiO2 particles are shown to induce more acute inflammatory reactions than larger particles and lead to persistent chronic effects in the AM-mediated clearance function of particles. The ultrafine particles also induce cytokines more readily, and the data generally suggests that the occurrence of such particles in thermal degradation events makes the fumes highly toxic. The exposure to thermal degradation products is therefore a critical concern for manned space missions with potentially degradable plastic products.
Oberdoerster, G.↗
A computer model for one-dimensional mass and energy transport in and around chemically reacting particles, including complex gas-phase chemistry, multicomponent molecular diffusion, surface evaporation, and heterogeneous reaction
Various chemically reacting flow problems highlighting chemical and physical fundamentals rather than flow geometry are presently investigated by means of a comprehensive mathematical model that incorporates multicomponent molecular diffusion, complex chemistry, and heterogeneous processes, in the interest of obtaining sensitivity-related information. The sensitivity equations were decoupled from those of the model, and then integrated one time-step behind the integration of the model equations, and analytical Jacobian matrices were applied to improve the accuracy of sensitivity coefficients that are calculated together with model solutions.
Cho, S. Y.↗
Principles of gas phase processing of ceramics during combustion
In recent years, ceramic materials have found applications in an increasingly wider range of industrial processes, where their unique mechanical, electrical and optical properties are exploited. Ceramics are especially useful for applications in high temperature, corrosive environments, which impose particularly stringent requirements on mechanical reliability. One approach to provide such materials is the manufacture of submicron (and more recently nanometer scale) particles, which may subsequently be sintered to produce a material with extremely high mechanical integrity. However, high quality ceramic materials can only be obtained if particles of known size, polydispersity, shape and chemical purity can be produced consistently, under well controlled conditions. These requirements are the fundamental driving force for the renewed interest in studying particle formation and growth of such materials.
Zachariah, Michael R.↗
Gas phase hydrogen permeation in a Ni-Fe-Co superalloy
Hydrogen permeation measurements have been conducted for the Incoloy 909 Ni-Fe-Co superalloy via the 'membrane' technique, in which the gaseous hydrogen at the entrance of a thin membrane is transposed through the bulk to the exit side of the membrane, at 400-810 C; the pressure range explored was 2.7 x 10 exp 3 to 1.3 x 10 exp 5 N/sq m. The lattice hydrogen solubility of Incoloy 909 is found to be only weakly temperature-dependent. These results are compared with those obtained for Incoloy 903.
Shanabarger, Mickey R.↗
Thermophysical properties of gas phase uranium tetrafluoride
Thermophysical data of gaseous uranium tetrafluoride (UF4) are theoretically obtained by taking into account dissociation of molecules at high temperatures (2000-6000 K). Determined quantities include specific heat, optical opacity, diffusion coefficient, viscosity, and thermal conductivity. A computer program is developed for the calculation.
Watanabe, Yoichi↗
Observation of CN Z - X and B - X emissions in gas-phase collisions of fast O(3P) atoms with HCN
Studies of spacecraft surfaces in LEO have shown that CN(B - X) emission occurs when the spacecraft shuttle engine exhaust species collide with the atmosphere. A study of the reaction of fast O(3P) atoms with HCN under single-collision conditions is reported. The channels active in the hyperthermal energy regime are identified as CN(B 2Sigma(+) - X 2Sigma(+)) and CN(A 2Pi(i) - X 2Sigma(+)) transitions. The experimental B - X vibrational bands fit a synthetic spectrum of CN at a vibrational temperature of 7000 K and a rotational temperature of 2000 K. The CN(B - X) emission is observed when spacecraft shuttle-engine exhaust species collide with the atmosphere.
Orient, O. J.↗
Thermal decomposition of ethylpentaborane in gas phase
The thermal decomposition of ethylpentaborane at temperatures of 185 degrees to 244 degrees C is approximately a 1.5-order reaction. The products of the decomposition were hydrogen, methane, a nonvolatile boron hydride, and traces of decaborane. Measurements of the rate of decomposition of pentaborane showed that ethylpentaborane has a greater rate of decomposition than pentaborane.
Mcdonald, Glen E↗
Organic molecules in the gas phase of dense interstellar clouds
Since a previous Committee on Space Research (COSPAR) review on this subject, the number of molecular species identified by astronomers in dense interstellar clouds or in the envelopes expelled by evolved stars has grown from about eighty to approximately one hundred. Recent detections in stellar envelopes include the radical CP, the second phosphorus-containing astronomical molecule; SiN, the first astronomical molecule with a Si-N bond; and the HCCN radical. In the dense interstellar clouds recent detections or verifications of previous possible identifications include the H3O(+) ion, which is a critical intermediary in the production of H2O and O2; the CCO radical, which is isoelectronic with HCCN; the SO(+) ion, which appears to be diagnostic of shock chemistry; two new isomers of cyanoacetylene, HCCNC and CCCNH; and the two cumulenes H2C3 and H2C4. Some recent work is also described on the mapping of interstellar clouds in multiple molecular transitions in order to separate variations in chemical abundance from gradients in physical parameters.
Irvine, W. M.↗
Observation of CH A (sup 2)Delta approaches X (sup 2)Pi(sub r) and B (sup 2)Sigma(sup -) approaches X (sup 2)Pi(sub r) emissions in gas-phase collisions of fast O((sup 3)P) atoms with acetylene
Optical emissions in single-collision, beam-beam reactions of fast (3-22 eV translational energy) O(P-3) atoms with C2H2 have been measured in the wavelength range 300-850 nm. Two features were observed, one with a peak wavelength at 431 nm, corresponding to the CH A (sup 2)Delta yields X (sup 2)Pi(sub r) transition, and a second weaker emission in the range 380-400 nm corresponding to the B (sup 2)Sigma(sup -) yields X (sup 2)Pi(sub r) transition. Both the A yields X and B yields X emissions were fit to a synthetic spectrum of CH(A) at a vibrational temperature T(sub v) of 10,000 K (0.86 eV) and a rotational temperature T(r) of approximately 5000 K (0.43 eV); and CH(B) to T(sub v) = 2500 K (0.22 eV) and T(sub r) = 1000 K (0.09 eV). The energy threshold for the A yields X emission was measured to be 7.3 +/- 0.4 eV (lab) or 4.5 +/- 0.2 eV (c.m.). This agrees with the energy threshold of 7.36 eV (lab) for the reaction O(P-3) + C2H2 yields CH(A) + HCO.
Orient, O. J.↗