Molecular dynamics calculation of the equation of state of liquid propane

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Abstract
Molecular dynamics calculations of the pressure in liquid propane show quantitative agreement with experimentally obtained pressure in the density and temperature intervals for which there exist experimental data. The pressure is obtained for a site–site potential with bond lengths and angles determined spectroscopically and with the intermolecular potential constructed to give the heat of vaporization. The orientational order is found to be of short range even for pressure up to 10 kbar. The self-diffusion constants agree well with otherwise obtained values and demonstrate that the intramolecular vibrations have no effect on the molecular diffusion.