Development of a grand canonical-kinetic Monte Carlo scheme for simulation of mixtures

Tan, Shiliang (Johnathan), Do, D. D. and Nicholson, D. (2016) Development of a grand canonical-kinetic Monte Carlo scheme for simulation of mixtures. Molecular Simulation, 42 12: 993-1000. doi:10.1080/08927022.2015.1136824

Author Tan, Shiliang (Johnathan)
Do, D. D.
Nicholson, D.
Title Development of a grand canonical-kinetic Monte Carlo scheme for simulation of mixtures
Journal name Molecular Simulation   Check publisher's open access policy
ISSN 1029-0435
Publication date 2016-05-11
Year available 2016
Sub-type Article (original research)
DOI 10.1080/08927022.2015.1136824
Open Access Status Not Open Access
Volume 42
Issue 12
Start page 993
End page 1000
Total pages 8
Place of publication Abingdon, Oxfordshire, United Kingdom
Publisher Taylor & Francis
Collection year 2017
Language eng
Formatted abstract
A rejection-free methodology-based kinetic Monte Carlo (kMC) method has been developed in the grand canonical ensemble to simulate fluid mixtures. It comprises two different moves: entropic displacement of a selected molecule (based on the Rosenbluth algorithm) in the volume space of the system, and exchange of molecules with the surroundings (insertion or deletion). These two moves are made sequentially with M displacement moves followed by one exchange. The displacement moves are treated as sub-NVT sequences within a grand canonical ensemble. The procedure for deletion or insertion of a molecule is either, based on the Rosenbluth algorithm, or on a direct comparison, in which the average activity of one component is compared with its specified activity. The components are chosen either with equal probability or with a probability proportional to their density. The implementation of rejection-free kMC is much simpler than the Metropolis importance sampling MC procedure, which requires three different types of move, all of which must be tested for acceptance or rejection. The new scheme has been evaluated by applying it to fluid argon and to an equimolar mixture of methane, ethane and propane.
Keyword Chemical potential
Grand canonical ensemble
Kinetic Monte Carlo
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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