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Non-equilibrium molecular dynamics simulation of dense fluid methane

โœ Scribed by A.D. Simmsons; P.T. Cummings

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
603 KB
Volume
129
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

We present a non-equilibrium molecular dynamics simulation of 125 methane molecules using a variant of the isokinetic "sllod" algorithm. The shear viscosity, pressure and internal energy of methane in a dense, supercritical fluid state (temperature 285.7 K and mass density 0.288 g/cm3) are calculated and the viscosity compared with experiment, with excellent agreement: the predicted shear viscosity is within 1% of the experimental value, improving on the result obtained for this same system by Evans (~10% agreement). We attribute the improvement to the improved non-equilibrium algorithm used. The'model for the intermolecular potential is a site-site exponentiald, with only two-body interactions being considered.

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