A new and effective Bin-Monte Carlo scheme to study vapour-liquid equilibria and vapour-solid equilibria

Fan, Chunyan, Do, D. D. and Nicholson, D. (2012) A new and effective Bin-Monte Carlo scheme to study vapour-liquid equilibria and vapour-solid equilibria. Fluid Phase Equilibria, 325 53-65. doi:10.1016/j.fluid.2012.04.006


Author Fan, Chunyan
Do, D. D.
Nicholson, D.
Title A new and effective Bin-Monte Carlo scheme to study vapour-liquid equilibria and vapour-solid equilibria
Journal name Fluid Phase Equilibria   Check publisher's open access policy
ISSN 0378-3812
Publication date 2012-07-01
Sub-type Article (original research)
DOI 10.1016/j.fluid.2012.04.006
Volume 325
Start page 53
End page 65
Total pages 13
Place of publication Amsterdam , Netherlands
Publisher Elsevier
Collection year 2013
Language eng
Formatted abstract
A new scheme for Monte Carlo simulation, Bin-CMC, that was introduced recently by Fan et al. (C. Fan, D.D. Do, D. Nicholson, J. Phys. Chem. B, 115 (2011) 10509-10517), is applied to study: (1) vapour-liquid equilibria and (2) vapour-solid equilibria. Using bins in the simulation, we are able to sample space very efficiently, with larger displacements of particles in regions where densities are low and smaller displacements in regions where densities are very high. Furthermore, by exchanging particles between bins within the simulation box, we can take full advantage of the creation/destruction feature of a grand canonical simulation (built within a canonical ensemble) which enables the system to achieve equilibrium more rapidly. To illustrate the application of the new technique, we simulate the phase equilibria of argon, nitrogen, and carbon dioxide to obtain thermodynamic properties of the fluid phases including: saturation densities of the gas and condensed phases, the saturation vapour or sublimation pressure, the enthalpy of vapourization or sublimation, and the surface tension at the interface. The new scheme is superior to the Gibbs ensemble Monte Carlo (GEMC) method because the latter suffers from the extremely low probability of exchanging particles when one box is very dense, which makes it unsuitable for the study of vapour-solid equilibria and of vapour-liquid equilibria at low temperatures.
Keyword Monte Carlo
Phase coexistence
Vapour-solid equilibria
Vapour-liquid equilibria
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
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 8 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 8 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Tue, 24 Jul 2012, 03:10:11 EST by System User on behalf of School of Chemical Engineering