Molecular dynamics equation of state for nonpolar geochemical fluids

Details Molecular dynamics equation of state for nonpolar geochemical fluids Molecular dynamics equation of state for nonpolar geochemical fluids

Apr 1995

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1995gecoa..59.1533d&link_type=abstract

Geochimica et Cosmochimica Acta, vol. 59, Issue 8, pp.1533-1538

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Remarkable agreement between molecular dynamics simulations and experimental measurements has been obtained for methane for a large range of intensive variables, including those corresponding to liquid/vapor coexistence. Using a simple Lennard-Jones potential the simulations not only predict the PVT properties up to 2000°C and 20,000 bar with errors less than 1.5%, but also reproduce phase equilibria well below 0°C with accuracy close to experiment. This two-parameter molecular dynamics equation of state (EOS) is accurate for a much larger range of temperatures and pressures than our previously published EOS with a total fifteen parameters or that of Angus et al. (1978) with thirty-three parameters. By simple scaling, it is possible to predict PVT and phase equilibria of other nonpolar and weakly polar species.

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