Vapour-liquid phase equilibria of n-alkanes by direct Monte Carlo simulations

Citation
F. Goujon et al., Vapour-liquid phase equilibria of n-alkanes by direct Monte Carlo simulations, MOL SIMULAT, 27(2), 2001, pp. 99-114
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR SIMULATION
ISSN journal
08927022 → ACNP
Volume
27
Issue
2
Year of publication
2001
Pages
99 - 114
Database
ISI
SICI code
0892-7022(2001)27:2<99:VPEONB>2.0.ZU;2-O
Abstract
We report results of direct Monte Carlo simulations of n-pentane and n-deca ne at the liquid vapour interface for a number of temperatures. The intermo lecular interactions are modeled using the last version of the anisotropic united atom model (AUA4). We have used the local long range correction ener gy and an algorithm allowing to select randomly with equal probability two different displacements. The liquid and vapour densities are in excellent a greement with experimental data and with those previously calculated using the GEMC method.