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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

On The Effect of Electron Collisions in the Excitation of Cometary HCN

The electron-HCN collision rate for the excitation of rotational transitions of the HCN molecule is evaluated in comets C/1995 01 (Hale-Bopp) and C/1996 B2 (Hyakutake). Based on theoretical models of the cometary atmosphere, we show that collisions with electrons can provide a significant excitation mechanism for rotational transitions in the HCN molecule. Computed values of the cross section sigma(sub e-HCN) can be as high as 1.3 x cm2, more than 2 orders of magnitude greater than the commonly assumed HCN-H2O cross section. For the ground rotational transitions of HCN, the electron-HCN collision rate is found to exceed the HCN-H2O collision rate at distances greater than 3000 km from the cometary nucleus of Hale-Bopp and 1000 km from that of Hyakutake. Collisional excitation processes dominate over radiative excitation processes up to a distance of 160,000 km from the cometary nucleus of Hale-Bopp and 50,000 km from that of Hyakutake. Excitation models that neglect electron collisions can underestimate the HCN gas production rates by as much as a factor of 2.

Lovell, Amy J.↗
NASA NTRS1992

Negative-ion formation in the explosives RDX, PETN, and TNT using the Reversal Electron Attachment Detection (READ) technique

In the search for high sensitivity and direct atmospheric sampling of trace species, techniques have been developed such as atmospheric-sampling, glow-discharge ionization (ASGDI), corona discharge, atmospheric pressure ionization (API), electron-capture detection (ECD), and negative-ion chemical ionization (NICI) that are capable of detecting parts-per-billion to parts-per-trillion concentrations of trace species. These techniques are based on positive- or negative-ion formation via charge-transfer to the target, or electron capture under multiple-collision conditions in a Maxwellian distribution of electron energies at the source temperature. One drawback of the high-pressure, corona- or glow-discharge devices is that they are susceptible to interferences either through indistinguishable product masses, or through undesired ion-molecule reactions. The ASGDI technique is relatively immune from such interferences, since at target concentrations of less than 1 ppm the majority of negative ions arises via electron capture rather than through ion-molecule chemistry. A drawback of the conventional ECD, and possibly of the ASGDI, is that they exhibit vanishingly small densities of electrons with energies in the range 0-10 millielectron volts (meV), as can be seen from a typical Maxwellian electron energy distribution function at T = 300 K. Slowing the electrons to these subthermal (less than 10 meV) energies is crucial, since the cross section for attachment of several large classes of molecules is known to increase to values larger than 10(exp -12) sq cm at near-zero electron energies. In the limit of zero energy these cross sections are predicted to diverge as epsilon(exp -1/2), where epsilon is the electron energy. In order to provide a better 'match' between the electron energy distribution function and attachment cross section, a new concept of attachment in an electrostatic mirror was developed. In this scheme, electrons are brought to a momentary halt by reversing their direction with electrostatic fields. At this turning point the electrons have zero or near-zero energy. A beam of target molecules is introduced, and the resultant negative ions extracted. This basic idea has been recently improved to allow for better reversal geometry, higher electron currents, lower backgrounds, and increased negative-ion extraction efficiency. We present herein application of the so-called reversal electron attachment detector (READ) to the study of negative-ion formation in the explosives molecules RDX, PETN, and TNT under single-collision conditions.

Chutijian, Ara↗
NASA NTRS1993

The quantum dynamics of electronically nonadiabatic chemical reactions

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Truhlar, Donald G.↗
NASA NTRS1995

Scattering of water from the glycerol liquid-vacuum interface

Molecular dynamics calculations of the scattering of D2O from the glycerol surface at different collision energies are reported. The results for the trapping probabilities and energy transfer are in good agreement with experiments. The calculations demonstrate that the strong attractive forces between these two strongly hydrogen bonding molecules have only a minor effect on the initial collision dynamics. The trapping probability is influenced to a significant extent by the repulsive hard sphere-like initial encounter with the corrugated surface and, only at a later stage, by the efficiency of energy flow in the multiple interactions between the water and the surface molecules.

NASA Center ARC↗
NASA NTRS2008

Modifications to Axially Symmetric Simulations Using New DSMC (2007) Algorithms

Several modifications aimed at improving physical accuracy are proposed for solving axially symmetric problems building on the DSMC (2007) algorithms introduced by Bird. Originally developed to solve nonequilibrium, rarefied flows, the DSMC method is now regularly used to solve complex problems over a wide range of Knudsen numbers. These new algorithms include features such as nearest neighbor collisions excluding the previous collision partners, separate collision and sampling cells, automatically adaptive variable time steps, a modified no-time counter procedure for collisions, and discontinuous and event-driven physical processes. Axially symmetric solutions require radial weighting for the simulated molecules since the molecules near the axis represent fewer real molecules than those farther away from the axis due to the difference in volume of the cells. In the present methodology, these radial weighting factors are continuous, linear functions that vary with the radial position of each simulated molecule. It is shown that how one defines the number of tentative collisions greatly influences the mean collision time near the axis. The method by which the grid is treated for axially symmetric problems also plays an important role near the axis, especially for scalar pressure. A new method to treat how the molecules are traced through the grid is proposed to alleviate the decrease in scalar pressure at the axis near the surface. Also, a modification to the duplication buffer is proposed to vary the duplicated molecular velocities while retaining the molecular kinetic energy and axially symmetric nature of the problem.

Liechty, Derek S.↗
NASA NTRS1986

The GEISA spectroscopic line parameters data bank in 1984

The 1984 update of the GEISA data bank, containing spectroscopic information on 323,521 lines corresponding to 36 molecules and 79 isotopic species in the spectal range 3 x 10 to the -6th/cm to 17,879/cm, is discussed. The bank compiles parameters describing the radiation absorption or emission properties of gases involved in the atmospheres of the earth and planets. Values of a new exponent which summarized the variation of the collision halfwidth with temperature are given for 10 molecules. Six new molecules, HOCl, N2, CH3Cl, H2O2, H2S, and HCOOH, are included in this edition.

Husson, N.↗
NASA NTRS1984

An analysis of return flux from the Space Shuttle Orbiter RCS engines

The return flux from the Space Shuttle Orbiter reaction control system (RCS) engines to sensors in the open payload bay has been analyzed on the basis of Shuttle/Payload Contamination Evaluation (SPACE II) model predictions and orbital flight measurements. Model data are presented showing the variations of molecular return flux values with Orbiter orientation and instrument direction. The effects of multiple molecular collisions within RCS engine plumes and in their vicinity are discussed. These collisions significantly influence the amount of plume molecules returning to payload instruments and, therefore, the amount of contaminants received.

Ehlers, H. K. F.↗
NASA NTRS1988

Calculation of space station infrared irradiance from atmosphere-induced emissions

The excitation mechanisms and radiance estimates over the 1 to 10 micron region for CO2(v), H2O(v), CO(v), OH(v), NO2(2B-2A) and N2(B3 pi - A3 sigma) are discussed. The infrared irradiance of the Space Station at an altitude of 460 km was estimated. The surface material was presumed to be non-carbonaceous and inert. The determined number densities of the various gases relevant to the Space Station from both ambient and outgassing sources are presented. A model for the production of and emission from the infrared active molecules was constructed that considers two classes of production processes: (1) gas phase excitation of molecules in the near Station environment by collision with ambient flux; and (2) surface processes that lead to molecular excitation. A composite spectrum of all major emitting species shows that the observed irradiance is non-uniform over the 1 to 8 micron region. The comparison of predicted irradiance with the zodiacal background indicates that the Space Station infrared background from atmosphere-induced emissions may be a problem of consequence.

Fraser, M. E.↗
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 NTRS1991

The effect of electron collisions on rotational excitation of cometary water

The e-H2O collisional rate for exciting rotational transitions in cometary water is evaluated for conditions found in Comet Halley. The e-H2O collisional rate exceeds that for excitation by neutral-neutral collisions at distances exceeding 3000 km from the cometary nucleus, in the case of the O sub 00 yields 1 sub 11 transition. The estimates are based on theoretical and experimental studies of e-H2O collisions, on ion and electron parameters acquired in-situ by instruments on the Giotto and Vega spacecraft, and on results obtained from models of the cometary ionosphere. The contribution of electron collisions may explain the need for large water-water cross-sections in models which neglect the effect of electrons. The importance of electron collisions is enhanced for populations of water molecules in regions where their rotational lines are optically thick.

Xie, Xingfa↗
NASA NTRS1991

Methane spectral line widths and shifts, and dependences on physical parameters

A detailed report of the recent high-resolution spectroscopic research on widths and shifts measured for a strong infrared-active fundamental of methane is presented. They were measured in collision with several rare gases and diatomic molecules, in the vibrational-rotational fundamental near 3000/cm. These measurements were made at an ambient temperature of 294 K over a range of pressures from 100 to 700 torr. The measurements are discussed in a preliminary but detailed and quantitative manner with reference to masses, polarizabilities, and quadrupole moments. Some functional dependences on these physical parameters are considered. The present data are useful for studies of corresponding planetary spectra.

Fox, K.↗
NASA NTRS1994

Ion Accelerator With Negatively Biased Decelerator Grid

Three-grid ion accelerator in which accelerator grid is biased at negative potential and decelerator grid downstream of accelerator grid biased at smaller negative potential. This grid and bias arrangement reduces frequency of impacts, upon accelerator grid, of charge-exchange ions produced downstream in collisions between accelerated ions and atoms and molecules of background gas. Sputter erosion of accelerator grid reduced.

Brophy, John R.↗
NASA NTRS2004

Modeling of Sheath Ion-Molecule Reactions in Plasma Enhanced Chemical Vapor Deposition of Carbon Nanotubes

In many plasma simulations, ion-molecule reactions are modeled using ion energy independent reaction rate coefficients that are taken from low temperature selected-ion flow tube experiments. Only exothermic or nearly thermoneutral reactions are considered. This is appropriate for plasma applications such as high-density plasma sources in which sheaths are collisionless and ion temperatures 111 the bulk p!asma do not deviate significantly from the gas temperature. However, for applications at high pressure and large sheath voltages, this assumption does not hold as the sheaths are collisional and ions gain significant energy in the sheaths from Joule heating. Ion temperatures and thus reaction rates vary significantly across the discharge, and endothermic reactions become important in the sheaths. One such application is plasma enhanced chemical vapor deposition of carbon nanotubes in which dc discharges are struck at pressures between 1-20 Torr with applied voltages in the range of 500-700 V. The present work investigates The importance of the inclusion of ion energy dependent ion-molecule reaction rates and the role of collision induced dissociation in generating radicals from the feedstock used in carbon nanotube growth.

Hash, David B.↗
NASA NTRS1985

Pressure broadening of rotational bands. I - A statistical theory

Absorption of electromagnetic waves by rotational transitions of molecules is formulated for the case in which the wave frequency is displaced from resonance by an amount large compared to the reciprocal duration of a typical binary collision, and also large compared to the differences between frequencies of the strong resonances of the gas. In this far-wing limit, Fano's relaxation operator is reduced to a scalar parameter which depends on the frequency displacement. This relaxation parameter is not symmetric with respect to reflection about resonance, but becomes symmetric when multiplied by the factor exp (h/2pi) (omega sub d)/2kT where omega sub d is the frequency displacement. The theory applies to dipolar molecules of any shape, in collisions with either dipolar or quadrupolar molecules.

Rosenkranz, P. W.↗
NASA NTRS1992

H-N2 interaction energies, transport cross sections, and collision integrals

The energies for the interaction of a hydrogen atom with a nitrogen molecule have been calculated for large separation distances using a complete-active-space self-consistent-field/externally contracted configuration interaction method. H-N2 transport cross sections and collision integrals have been calculated using sudden approximations and a semiclassical description of the scattering. The values of these quantities are found to be close to the corresponding values determined from the average (isotropic) potential energy. The collision integrals are applied to determine diffusion and viscosity coefficients; the theoretical diffusion agrees well with the measured data available from experiments at low temperatures.

Stallcop, James R.↗
NASA NTRS1985

Shuttle glow emissions due to radiative relaxation of highly vibrationally excited NO molecules produced by surface reflection

A new mechanism is proposed for the Space Shuttle glow, which is due to the radiative relaxation of ambient nitric-oxide molecules that are excited to very high vibrational levels by collisions with the Shuttle surface. Many of the particles colliding with the Shuttle surface at a very high speed (about 8 km/sec) would bounce off, exciting vibrational and rotational motions of molecules up to the level of vibrational quantum number v not greater than 35. Radiative transfer from these high levels should cause emissions in the spectrum range from infrared (IR) to visible red depending upon the transition paths. A perturbation method is used to calculate the transition probability and the emission intensity for the transitions of Delta-v not greater than 4. The result indicates that the Delta-v not greater than 4 transitions from high vibrational levels dominates the other transitions; the Delta-v = 4 transitions generally occur at the IR range.

Shimazaki, T.↗