Simulation of gas adsorption on a surface and in slit pores with grand canonical and canonical kinetic Monte Carlo methods

Ustinov, E. A. and Do, D. D. (2012) Simulation of gas adsorption on a surface and in slit pores with grand canonical and canonical kinetic Monte Carlo methods. Physical Chemistry Chemical Physics, 14 31: 11112-11118. doi:10.1039/c2cp41235g


Author Ustinov, E. A.
Do, D. D.
Title Simulation of gas adsorption on a surface and in slit pores with grand canonical and canonical kinetic Monte Carlo methods
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
1463-9084
Publication date 2012-08-21
Year available 2012
Sub-type Article (original research)
DOI 10.1039/c2cp41235g
Open Access Status DOI
Volume 14
Issue 31
Start page 11112
End page 11118
Total pages 7
Place of publication Cambridge, United Kingdom
Publisher R S C Publications
Collection year 2013
Language eng
Subject 1606 Political Science
3100 Physics and Astronomy
Abstract We present for the first time in the literature a new scheme of kinetic Monte Carlo method applied on a grand canonical ensemble, which we call hereafter GC-kMC. It was shown recently that the kinetic Monte Carlo (kMC) scheme is a very effective tool for the analysis of equilibrium systems. It had been applied in a canonical ensemble to describe vapor-liquid equilibrium of argon over a wide range of temperatures, gas adsorption on a graphite open surface and in graphitic slit pores. However, in spite of the conformity of canonical and grand canonical ensembles, the latter is more relevant in the correct description of open systems; for example, the hysteresis loop observed in adsorption of gases in pores under sub-critical conditions can only be described with a grand canonical ensemble. Therefore, the present paper is aimed at an extension of the kMC to open systems. The developed GC-kMC was proved to be consistent with the results obtained with the canonical kMC (C-kMC) for argon adsorption on a graphite surface at 77 K and in graphitic slit pores at 87.3 K. We showed that in slit micropores the hexagonal packing in the layers adjacent to the pore walls is observed at high loadings even at temperatures above the triple point of the bulk phase. The potential and applicability of the GC-kMC are further shown with the correct description of the heat of adsorption and the pressure tensor of the adsorbed phase.
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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