Molecular dynamics simulation of a fluid of hard spherocylinders

Molecular dynamics simulation of a fluid of hard spherocylinders

Using the molecular dynamics method we have computed the compressibility factor, orientational order parameter, velocity autocorrelation function, and diffusion constants for a system of 256 hard spherocylinders at two densities in the liquid region. The equation of state is in agreement with that f...

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Veröffentlicht in:The Journal of chemical physics 1977-09, Vol.67 (6), p.2585-2590
Hauptverfasser: Rebertus, D. W., Sando, K. M.
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container_title The Journal of chemical physics
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creator Rebertus, D. W.
Sando, K. M.
description Using the molecular dynamics method we have computed the compressibility factor, orientational order parameter, velocity autocorrelation function, and diffusion constants for a system of 256 hard spherocylinders at two densities in the liquid region. The equation of state is in agreement with that found by the Monte Carlo method and that predicted by the scaled particle theory. The calculated orientational order parameter was near the expected value of (1/N)1/2 for an isotropic system.
doi_str_mv 10.1063/1.435226
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title Molecular dynamics simulation of a fluid of hard spherocylinders
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