Application of the kinetic Monte Carlo method in the microscopic description of argon adsorption on graphite

Nguyen, Van T., Do, D. D., Nicholson, D. and Ustinov, E. A. (2012) Application of the kinetic Monte Carlo method in the microscopic description of argon adsorption on graphite. Molecular Physics, 110 18: 2281-2294.


Author Nguyen, Van T.
Do, D. D.
Nicholson, D.
Ustinov, E. A.
Title Application of the kinetic Monte Carlo method in the microscopic description of argon adsorption on graphite
Journal name Molecular Physics   Check publisher's open access policy
ISSN 0026-8976
1362-3028
Publication date 2012-09-01
Sub-type Article (original research)
DOI 10.1080/00268976.2012.675450
Volume 110
Issue 18
Start page 2281
End page 2294
Total pages 14
Place of publication Colchester, Essex, United Kingdom
Publisher Taylor & Francis
Collection year 2013
Language eng
Abstract We present an application of kinetic Monte Carlo (kMC) in the canonical ensemble to a calculation of vapour liquid equilibrium and to describe the adsorption of argon on a flat graphite surface and in a slit-like graphitic pore. Simulations at 77 and 87.3 K accurately describe the experimental data. The kMC method is simple to implement and, unlike conventional Monte Carlo, no rejection trials are necessary. The only move is a uniform sampling of the volume space, which makes the determination of the chemical potential straightforward using real particles in the simulation, in the same spirit as the Widom inverse potential distribution. This avoids the need to freeze the real particles before the trial insertion of test particles as is necessary in other methods, such as the Widom method and its variants.
Keyword Kinetic Monte Carlo
Adsorption
Vapor liquid equilibrium
Argon
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2013 Collection
 
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