Application of kinetic Monte Carlo method to equilibrium systems: Vapour-liquid equilibria

Ustinov, E. A. and Do, D. D. (2012) Application of kinetic Monte Carlo method to equilibrium systems: Vapour-liquid equilibria. Journal of Colloid and Interface Science, 366 1: 216-223. doi:10.1016/j.jcis.2011.09.074


Author Ustinov, E. A.
Do, D. D.
Title Application of kinetic Monte Carlo method to equilibrium systems: Vapour-liquid equilibria
Journal name Journal of Colloid and Interface Science   Check publisher's open access policy
ISSN 0021-9797
1095-7103
Publication date 2012-01-15
Year available 2011
Sub-type Article (original research)
DOI 10.1016/j.jcis.2011.09.074
Open Access Status Not Open Access
Volume 366
Issue 1
Start page 216
End page 223
Total pages 8
Place of publication Maryland Heights, MO, United States
Publisher Academic Press
Language eng
Formatted abstract
Kinetic Monte Carlo (kMC) simulations were carried out to describe the vapour–liquid equilibria of argon at various temperatures. This paper aims to demonstrate the potential of the kMC technique in the analysis of equilibrium systems and its advantages over the traditional Monte Carlo method, which is based on the Metropolis algorithm. The key feature of the kMC is the absence of discarded trial moves of molecules, which ensures larger number of configurations that are collected for time averaging. Consequently, the kMC technique results in significantly fewer errors for the same number of Monte Carlo steps, especially when the fluid is rarefied. An additional advantage of the kMC is that the relative displacement probability of molecules is significantly larger in rarefied regions, which results in a more efficient sampling. This provides a more reliable determination of the vapour phase pressure and density in case of non-uniform density distributions, such as the vapour–liquid interface or a fluid adsorbed on an open surface. We performed kMC simulations in a canonical ensemble, with a liquid slab in the middle of the simulation box to model two vapour–liquid interfaces. A number of thermodynamic properties such as the pressure, density, heat of evaporation and the surface tension were reliably determined as time averages.
Keyword Kinetic Monte Carlo
Vapour-liquid interface
Surface tension
Heat of evaporation
Q-Index Code C1
Q-Index Status Confirmed Code
Grant ID 11-03-00129-a
Institutional Status UQ
Additional Notes Available online 2 October 2011

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2012 Collection
 
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