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  • 1
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of (N2 )2 formation using the monotonic Lagrangian grid (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 4473-4481 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this report, we describe some general features of the monotonic Lagrangian grid (MLG) that are important in molecular dynamics simulations. The monotonic Lagrangian grid is a highly efficient and general algorithm for tracking particles and computing interactions in simulations of systems consisting of large numbers of particles. Further, the MLG algorithm is highly adaptable to vector or parallel processing. The mode of implementing the MLG algorithm depends on the nature of the particle simulation. We present results of simulations for calculating the dimer mole fraction as a function of temperature in a three-dimensional N2 gas system. The results are consistent with experimental and theoretical results and demonstrate the effectiveness of the MLG algorithm in simulating gas systems and monitoring dynamically rare processes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456634
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  • 2
    Electronic Resource
    Electronic Resource
    A comparison of quantum, classical, and semiclassical descriptions of a model, collinear, inelastic collision of two diatomic molecules (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 5635-5646 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The collinear dynamics of a model diatom–diatom system is investigated. The collision partners are harmonic oscillators for which the masses and force constants are chosen to correspond to those of the nitrogen and oxygen molecules. The interaction between the molecules arises from a Lennard-Jones 6-12 potential acting between the inside atoms in the collinear system. Quantum mechanical close coupled calculations are performed for several collision energies ranging from 1.0 to 2.25 eV. The state-to-state transition probabilities which are extracted from these calculations are then used as a benchmark for comparison. Semiclassical calculations are performed within the framework of a classical path approximation. A simple scheme to modify the classical path to reflect energy exchange between the collision coordinate and the internal degrees of freedom is found to improve the results. On the whole, the agreement between the semiclassical and the quantum mechanical results is surprisingly good. The classical trajectory calculations correctly display many of the qualitative features of the collisions but the numerical agreement is not as close. Unexpectedly, the classical results do not appear to be improving as the collision energy is increased.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449864
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  • 3
    Electronic Resource
    Electronic Resource
    The numerical simulation of shock bifurcation near the end wall of a shock tube (1995)
    [S.l.] : American Institute of Physics (AIP)
    Physics of Fluids 7 (1995), S. 2475-2488 
    Details
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The reflection of a normal shock wave from the end wall of a two-dimensional channel has been numerically simulated to investigate the unsteady, viscous interaction aspects of shock bifurcation. The numerical simulation implements a data-parallel version of the Flux-Corrected Transport algorithm that has been coupled to the viscous transport terms of the Navier–Stokes equations. All numerical simulations were performed on the Connection Machine, the CM-5. The results indicate that the shear layer in the bifurcation zone is unstable, and the large and small scale vortices lead to complex flow patterns. In addition, the high-speed, essentially inviscid flow, which is adjacent to the shear layer, is deflected over this region. As a result, weak shock and expansions waves are generated and a reattachment shock is formed at the trailing edge of the interaction region. The impact of heat transfer, Reynolds number, and incident shock strength on the viscous interaction is also investigated. Heat transfer to the walls weakens the interaction between the boundary layer and the reflected shock. However, the decreased Reynolds number and increased shock strength enhances the interaction. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.868691
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  • 4
    Electronic Resource
    Electronic Resource
    Pressure field, feedback, and global instabilities of subsonic spatially developing mixing layers (1991)
    New York, NY : American Institute of Physics (AIP)
    Physics of Fluids 3 (1991), S. 2401-2409 
    Details
    ISSN: 1089-7666
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Two-dimensional numerical simulations of compressible, subsonic, planar shear flows, are used to investigate the role of feedback in the reinitiation of vortex roll-up. The study deals with unforced, spatially evolving mixing layers for which the propagation of acoustic disturbances can be resolved and boundary effects are ensured to be negligible. The calculated pattern of coherent structures shows global self-sustaining instabilities in which new vortex roll-ups are triggered in the initial shear layer by pressure disturbances originating in the fluid accelerations downstream. This reinitiation mechanism, absent in the linear treatments of stability, is demonstrated conclusively here and examined as a function of Mach number and free-stream velocity ratio. The global instability becomes less efficient in reinitiating vortex roll-up in the initial shear layer when the acoustic propagation velocities on the sides of the mixing layer approach each other, i.e., as the incompressible regime is approached, and as the free-stream velocity ratios approach unity.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.858178
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