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Molecular Dynamics Investigation of Supercritical Fuels.
Final Technical rept. for 3 Jan 97-29 Feb 00
PENNSYLVANIA STATE UNIV UNIVERSITY PARK
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Equilibrium and nonequilibrium molecular dynamics MD implemented on parallel processing computers was used to simulate supercritical fuel phenomena occurring in high pressure combustion devices. The coefficients of diffusion, viscosity and thermal conductivity and the equation of state of argon, oxygen, nitrogen and various alkanes at high pressures and temperatures were obtained via molecular dynamics with the obtained values agreeing with and extending NIST SUPERTRAPP code values. The hydrocarbons ethylene, butane and pentane were simulated. Vibrational energy, dissociation and recombination in oxygen and hydrogen diatomic molecules were simulated with the computed high temperature dissociation rates in agreement with published experimental measurements.
APPROVED FOR PUBLIC RELEASE