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Vapour-liquid phase equilibria of n-alkanes by direct Monte Carlo simulations
被引:40
|作者:
Goujon, F
Malfreyt, P
[1
]
Boutin, A
Fuchs, AH
机构:
[1] Univ Clermont Ferrand, UMR 6003 CNRS, Lab Thermodynam Solut & Polymeres, F-63177 Clermont Ferrand, France
[2] Univ Paris 11, Chim Phys Lab, UMR 8000, CNRS, F-91405 Orsay, France
关键词:
direct Monte Carlo simulations;
liquid-vapour equilibria;
explicit interface;
D O I:
10.1080/08927020108023126
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
We report results of direct Monte Carlo simulations of n-pentane and n-decane at the liquid vapour interface for a number of temperatures. The intermolecular interactions are modeled using the last version of the anisotropic united atom model (AUA4). We have used the local long range correction energy and an algorithm allowing to select randomly with equal probability two different displacements. The liquid and vapour densities are in excellent agreement with experimental data and with those previously calculated using the GEMC method.
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页码:99 / 114
页数:16
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