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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Reflection of a thick planar shock wave from a coplanar surface

The reflection of a thick shock wave from an adsorbing surface has been studied for argon and neon test gases using the direct simulation Monte Carlo method and laboratory shock-tube experiments. In the simulation, collisions between gas atoms were calculated with a point-center repulsive intermolecular potential, and collisions between gas atoms and the surface were described by a simple two-parameter model which includes the effects of adsorption and thermal accommodation. Experimental data included normal stress and temperature time histories on the surface of a shock-tube and wall. These data and published data of density variations near the end wall were compared with simulation results to assess the influence of adsorption and accommodation on the flowfield and the surface and also to infer optimum values for the surface-interaction model parameters. Good quantitative agreement between simulation and laboratory data was found with this simple surface-interaction model.

Deiwert, G. S.↗
NASA NTRS1975

Rotational excitation in H2-H2 collisions - Close-coupling calculations

Rotational excitation in molecule-molecule collisions has been treated for the first time by accurate quantum close-coupling scattering calculations, employing an expansion basis set of two to three rotational levels for each molecule and correctly accounting for exchange of identical particles. Elastic and inelastic cross sections have been computed for collisions of para-para, ortho-ortho, and para-ortho hydrogen molecules assuming an intermolecular potential suggested previously. The accuracy of recent 'effective potential' calculations is demonstrated by comparison with the exact quantum results.

Green, S.↗
NASA NTRS1976

Undercooling of materials during solidification in space

A theoretical research program was undertaken on the under cooling and solidification of materials under variable external field conditions. A catalog of theories and models of nucleation of solid phases in the melt is provided, as is a discussion of the relation of undercooling to intermolecular potentials, the dependence of growth rate on undercooling, the influence of undercooling on liquid-solid interface stability and solid structure, the direct effects of external fields on melts, the relation of solid physical properties to structure and the role of nucleants in solidification. Results of the theoretical analysis of several experiments related to the space processing applications program are given, and recommendations for future experiments and further theoretical developments along with procedures for correlation of theory and experiment are specified.

Miller, R. I.↗
NASA NTRS1979

Vibrational dependence of pressure induced spectral linewidths and line shifts - Application of the infinite order sudden scattering approximation

The infinite order sudden (IOS) approximation to molecular rotation is applied to simplify the theory of linewidths and shifts in vibration-rotation spectra. This approximation is expected to be most accurate for hard, short-range collisions and is therefore complementary to Anderson theory which is best for weak, glancing collisions. The IOS approximation predicts identical linewidths and shifts for P- and R-branch transitions with the same line number. It also predicts zero line shifts for pure rotational spectra. The dependence of linewidths and shifts on vibrational band is seen to be due mainly to variation in diagonal vibrational matrix elements of the intermolecular potential. Calculations are performed for the 0-0, 0-1, and 0-2 bands of CO perturbed by He, using a theoretical interaction potential with no semiempirical or adjustable parameters; results are in satisfactory accord with experimental data.

Green, S.↗
NASA NTRS1981

Investigation of the 1-0 pressure-induced vibrational absorption spectrum of hydrogen at temperatures below ambient

A theoretical fit has been made to laboratory measurements of the 1-0 collisionally induced H2 absorption band over a temperature range of 100-273 K and for densities up to 22 amagats. Both the Birnbaum-Cohen and the MacTaggert-Hunt line shape profiles were used. In addition, an intermolecular potential of either a Lennard-Jones 6-12 or a Morse-spline-van der Waals has been used for each line shape. The best fit resulted in a chi-square of 5%. Line widths have also been derived as a function of temperature. The lifetimes of the states were calculated.

Goorvitch, D.↗
NASA NTRS1981

Investigation of the 2-0 pressure-induced vibrational absorption spectrum of hydrogen at temperatures below ambient

A theoretical fit has been made to our laboratory measurements of the 2-0 collisionally induced H2 absorption band for temperatures of 122 and 273.3 K and at a density of 20 amagats. A Lennard-Jones 6-12 intermolecular potential and a Birnbaum-Cohen line profile have been used. The fit resulted in a chi-square of 0.2%. Line widths have also been derived as a function of temperature. The lifetimes of the states have been calculated.

Silvaggio, P. M.↗
NASA NTRS1985

Simulation studies for surfaces and materials strength

From intermolecular force studies, it is now known that the overall non-additive contribution to the lattice enegy is positive so that analysis based on only pairwise additivity suggests a shallower intermolecular potential than the true value. Two body contributions alone are also known to be categorically unable to even qualitatively describe some configurations of molecular clusters in the gas phase or the general relaxation and reconstruction of fcc crystal surfaces. In addition, the many-body contribution was shown to play a key role in the stability of certain crystal structures. In these recent analyses, a relatively simple potential energy function (PEF), comprising only a two-body Mie-type potential plus a three-body Axilrod-Teller-type potential, was found to be extremely effective. This same parametric PEF is applied to describe the bulk stability and surface energy for the diamond cubic structure. To test the stability condition, the FCC, BCC, diamond cubic, graphite and beta-tin structures were considered.

Halicioglu, T.↗
NASA NTRS1985

Calculation of pressure-broadened linewidths for CO in Ar

Calculations of the pressure-broadening cross sections of CO in Ar have been made within the infinite-order sudden (IOS) and coupled states (CS) quantum scattering approximations. Two intermolecular potentials were used, a pairwise additive atom-atom potential which has been employed previously in semiclassical (modified Anderson theory) studies of this system and one calculated ab initio within an electron gas formalism. Predictions from the two potentials generally agree within about 25 percent and bracket experimental values (except for some recent high temperature data obtained in shock tube experiments). The CS approximation appears to be quite accurate although computationally expensive. The much cheaper IOS approximation is accurate for the J = 0-1 line but does not properly predict the dependence on line number. The quantum results are also compared with earlier semiclassical values.

Green, S.↗
NASA NTRS1986

Rotational inelastic cross sections for OCS-Ar, OCS-He, OCS-H2 collisions - A comparison between theory and experiment

The experimental determination of absorption line profiles for OCS nu3 vibrational transitions broadened by collisions with Ar, He, and H3 buffer gases is reported. The experimental method using diode laser spectroscopy in the five micron region is described. The data are compared with theoretical values obtained using intermolecular potentials previously suggested for these systems and infinite order sudden approximation molecular scattering calculations.

Broquier, M.↗
NASA NTRS1987

Spectral line shapes. Volume 4 - Proceedings of the Eighth International Conference, College of William and Mary, Williamsburg, VA, June 9-13, 1986

The present conference discusses topics in line broadening and shift phenomena in low-to-moderately dense plasmas, resonances in the continuum, hot and dense laser-produced plasmas, collisional broadening and intermolecular potentials, molecular broadening and collision-induced spectroscopy, collisional redistribution and laser-assisted collision processes, coherent and nonlinear spectroscopy, astrophysical line-shapes, and short-wavelength lasers. Attention is given to the widths and shifts of Be ion lines, the Stark broadening of Xe II and Fe I lines, perturbed and unperturbed series in the line-shapes of autoionizing Rydberg series, the line-broadening of hydrogenic ions in dense plasmas, Doppler-free line-shapes, the Franck-Condon principle, the dynamics of laser-assisted reactive collisions, the gas-kinetic effects of light, collision-induced processes in nonlinear optics, and line-shaping phenomena in cool stars.

Exton, Reginald J.↗
NASA NTRS1990

Shock waves in mixtures - A re-examination

The structure of normal shock waves in binary mixtures is analyzed, using Monte Carlo direct simulation, and compared with previous experimental data. Previous work by Erwin et al. used a collision method based directly on the intermolecular potential function; the present work extends this approach to binary mixtures, obtaining heteromolecular collision cross sections from the corresponding potentials. Results are presented for helium-argon mixtures, with conditions corresponding to the experiments of Harnett and Muntz (1972).

Erwin, Daniel A.↗
NASA NTRS1990

Modification of the PARC Navier-Stokes Code to predict rocket engine nozzle performance

The PARC2D Navier-Stokes Code was modified to compute the performance parameters for rocket engine nozzles. The perfect gas code was applied to the SSME engine nozzle for inviscid, laminar and turbulent flow. Inviscid computations compare well with Rocketdyne computations. Performance degradation due to the boundary layers is very reasonable. Application of the code to nontraditional nozzle geometries and to low Reynolds nozzles is demonstrated. Modification of the code for equilibrium H2/O2 chemistry is described. Thermodynamic and equilibrium constants are determined from statistical mechanics and the transport properties from exact kinetic theory, using collison integrals determined from appropriate intermolecular potentials. The equilibrium code was used to compute the SSME flowfield. Modifications of the flowfield due to the change of composition are described.

Collins, Frank G.↗
NASA NTRS1991

Vibrational relaxation in very high temperature nitrogen

Vibrational relaxation of N2 molecules is considered at temperatures up to 40,000 K in gas mixtures that contain electrons as well as heavy collision partners. The theory of vibrational relaxation due to N2-N2 collisions is fit to experimental data to 10,000 K by choice of the shape of the intermolecular potential and size of the collision cross section. These values are then used to extrapolate the theory to 40,000 K.

Hansen, C. Frederick↗
NASA NTRS1991

Vibrational relaxation and dissociation in nitrogen

Calculations of the vibrational and dissociation transition probabilities are made for N2-N2 and N2-N collisions by means of a semiclassical N-state approximation. The flaws in previous techniques are reviewed, with special attention given to the prediction of overtones. The method presented ignores the effects of molecular rotation and employs a revised extended Rydberg intermolecular potential to describe diatom-diatom and diatom-atom collisions. The collision velocities investigated exhibit probabilities of less than unity by means of the N-state method. The continuum is quantized to treat dissociation, and the collision results demonstrate probability enhancements for V-V-T transitions in both bound-bound and bound-free transitions. The technique is of particular interest for the theoretical modeling of reentry flows such as those encountered in aerobraking maneuvers.

Varghese, Philip L.↗
NASA NTRS1990

Inelastic collision processes in ozone and their relation to atmospheric pressure broadening

The research task employs infrared double-resonance to determine rotational energy transfer rates and pathways, in both the ground and vibrationally excited states of ozone. The resulting data base will then be employed to test inelastic scattering theories and to assess intermolecular potential models, both of which are necessary for the systematization and prediction of infrared pressure-broadening coefficients, which are in turn required by atmospheric ozone monitoring techniques based on infrared remote sensing. In addition, observation of excited-state absorption transitions will permit us to improve the determination of the 2 nu(sub 3), nu(sub 1) + nu(sub 2), and 2 nu(sub 1) rotational constants and to derive band strengths for hot-band transitions involving these levels.

Steinfeld, J. I.↗
NASA NTRS1992

Perspectives on hypersonic viscous and nonequilibrium flow research

An attempt is made to reflect on current focuses in certain areas of hypersonic flow research by examining recent works and their issues. Aspects of viscous interaction, flow instability, and nonequilibrium aerothermodynamics pertaining to theoretical interest are focused upon. The field is a diverse one, and many exciting works may have either escaped the writer's notice or been abandoned for the sake of space. Students of hypersonic viscous flow must face the transition problems towards the two opposite ends of the Reynolds or Knudsen number range, which represents two regimes where unresolved fluid/gas dynamic problems abound. Central to the hypersonic flow studies is high-temperature physical gas dynamics; here, a number of issues on modelling the intermolecular potentials and inelastic collisions remain the obstacles to quantitative predictions. Research in combustion and scramjet propulsion will certainly be benefitted by advances in turbulent mixing and new computational fluid dynamics (CFD) strategies on multi-scaled complex reactions. Even for the sake of theoretical development, the lack of pertinent experimental data in the right energy and density ranges is believed to be among the major obstacles to progress in aerothermodynamic research for hypersonic flight. To enable laboratory simulation of nonequilibrium effects anticipated for transatmospheric flight, facilities capable of generating high enthalpy flow at density levels higher than in existing laboratories are needed (Hornung 1988). A new free-piston shock tunnel capable of realizing a test-section stagnation temperature of 10(exp 5) at Reynolds number 50 x 10(exp 6)/cm is being completed and preliminary tests has begun (H. Hornung et al. 1992). Another laboratory study worthy of note as well as theoretical support is the nonequilibrium flow experiment of iodine vapor which has low activation energies for vibrational excitation and dissociation, and can be studied in a laboratory with modest resources (Pham-Van-Diep et al. 1992).

Cheng, H. K.↗
NASA NTRS1991

Heterodyne spectroscopy of carbon monoxide lines perturbed by hydrogen and helium

Infrared heterodyne spectroscopy has been used for the first time to measure the widths and shifts of CO rovibrational spectra perturbed by H2 and He. A spectral resolution of 20 MHz was achieved. The CO-He line-broadening measurements were accurate enough to distinguish between two proposed intermolecular potential models of this system. Also, a measured increase in the broadening coefficient as a function of rotational quantum number j was observed for CO-He at temperatures of 80 K. This is not easy to explain in the context of so-called 'sudden approximations' which have been used to interpret pressure broadening data for this system.

Mannucci, Anthony J.↗
NASA NTRS1991

Resolution of differences between collision number definitions in particle and continuum simulations

The use of the same symbol, Z, representing a 'collision number' for thermal relaxation, has led to confusion regarding its definition in the context of both continuum and particle simulations. Examination of the relaxation mechanics employed in particle simulations demonstrates that these definitions differ by a numerical factor that depends upon the intermolecular potential. Particle and continuum simulations employing appropriate definitions of Z lead to identical results during isothermal and adiabatic stationary relaxation.

Lumpkin, Forrest E., III↗