Molecular dynamics simulation of dense fluid methane

S. Murad School of Chemical Engineering, Cornell University, Ithaca, N.Y., 14853, U.S.A.

D.J. Evans School of Chemical Engineering, Cornell University, Ithaca, N.Y., 14853, U.S.A.; Computer Centre, Australian National University, P.O. Box 4, Canberra, A.C.T., 2600, Australia

K.E. Gubbins School of Chemical Engineering, Cornell University, Ithaca, N.Y., 14853, U.S.A.

W.B. Streett Science Research Laboratory, U.S. Military Academy, West Point, N.Y., 10996, U.S.A.; School of Chemical Engineering, Cornell University, Ithaca, New York, 14853

D.J. Tildesley Science Research Laboratory, U.S. Military Academy, West Point, N.Y., 10996, U.S.A.; Physical Chemistry Laboratory, South Parks Road, Oxford, OX1 3QZ, England

Abstract

A molecular dynamics study of methane in the liquid and gaseous states is reported. Systems studied consists of 108 and 500 particles interacting with a site-site exp-6 potential due to Williams. Thermodynamic properties (configurational energy, pressure and specific heat), mean-squared force, mean-squared torque, self-diffusion coefficient, site-site correlation functions (g cc, g ch, g hh), partial structure factors (S cc, S ch, S hh) and total structure factor (for CD₄) are calculated. The thermodynamic properties, meansquared torques and self-diffusion coefficients are in good agreement with experiment.

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Molecular dynamics simulation of dense fluid methane

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