The concept of mean free path in the kinetic Monte Carlo description of bulk fluid behaviour, vapour-liquid equilibria and surface adsorption of argon

Fan, Chunyan, Do, D.D. and Nicholson, D. (2012) The concept of mean free path in the kinetic Monte Carlo description of bulk fluid behaviour, vapour-liquid equilibria and surface adsorption of argon. Molecular Simulation, 38 12: 1001-1009. doi:10.1080/08927022.2012.682280

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Author Fan, Chunyan
Do, D.D.
Nicholson, D.
Title The concept of mean free path in the kinetic Monte Carlo description of bulk fluid behaviour, vapour-liquid equilibria and surface adsorption of argon
Journal name Molecular Simulation   Check publisher's open access policy
ISSN 0892-7022
1029-0435
Publication date 2012-10-01
Year available 2012
Sub-type Article (original research)
DOI 10.1080/08927022.2012.682280
Open Access Status File (Author Post-print)
Volume 38
Issue 12
Start page 1001
End page 1009
Total pages 9
Place of publication Abingdon, Oxfordshire, United Kingdom
Publisher Taylor and Fancis
Language eng
Subject 3104 Condensed Matter Physics
2611 Modelling and Simulation
1600 Chemistry
1500 Chemical Engineering
2500 Materials Science
1710 Information Systems
Abstract Recently, kinetic Monte Carlo (kMC) simulation has been successfully applied to describe bulk fluid behaviour, vapour-liquid equilibrium and adsorption on a graphite surface [Ustinov and Do, J. Colloid Interf. Sci. 366(1) (2012), pp. 216-223]. Its advantage over Metropolis-MC lies in the excellent sampling of the energy space for the direct determination of the chemical potential. In this paper, we address the mechanics of the displacement of a particle, which is the only step in kMC. By invoking the mean free path (MFP) concept and the average travel distance, we establish the connection between the particle sampling of the volume space and the distance of travel of the particle related to the MFP through the Beer-Lambert law. We apply this procedure to vapour-liquid equilibrium in bulk fluid argon and to adsorption of argon on a graphite surface, and demonstrate that the results are entirely consistent with previous simulations.
Keyword Bulk fluid behaviour
Kinetic Monte Carlo
Mean free paths
Surface adsorption
Vapour liquid equilibrium
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

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