MOLECULAR DYNAMICS EQUATION OF STATE FOR NONPOLAR GEOCHEMICAL FLUIDS
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dc.contributor.author | Duan Z. | |
dc.contributor.author | Moller N. | |
dc.contributor.author | Weare J.H. | |
dc.date.accessioned | 2020-11-26T08:26:23Z | |
dc.date.available | 2020-11-26T08:26:23Z | |
dc.date.issued | 1995 | |
dc.identifier | https://elibrary.ru/item.asp?id=661722 | |
dc.identifier.citation | Geochimica et Cosmochimica Acta, 1995, , 8, 1533-1538 | |
dc.identifier.issn | 0016-7037 | |
dc.identifier.uri | https://repository.geologyscience.ru/handle/123456789/19642 | |
dc.description.abstract | 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 thePVT 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. | |
dc.title | MOLECULAR DYNAMICS EQUATION OF STATE FOR NONPOLAR GEOCHEMICAL FLUIDS | |
dc.type | Статья |
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