Gibbs ensemble Monte Carlo with solvent repacking: phase coexistence of size–asymmetrical binary Lennard-Jones mixtures
We describe a Monte Carlo method for simulation of vapour–liquid phase coexistence in size-asymmetrical Lennard–Jones (LJ) binary mixtures. The method incorporates the Solvent Repacking Monte Carlo (SRMC) approach, which offers efficient trial moves for the exchange of a large particle for several small particles, into the Gibbs Ensemble Monte Carlo (GEMC) method. SRMC yields a significant efficiency improvement in simulation of dilute large species mixtures at low temperature compared to the original GEMC method with identity exchange moves. Vapor–liquid phase diagrams are reported for LJ mixtures with a diameter ratio 
of 1:2 with well depth ratios 
and 2, producing spindle-type, azeotrope and closed loop types of phase diagram, respectively.
Publisher URL: http://www.tandfonline.com/doi/full/10.1080/08927022.2017.1373192
DOI: 10.1080/08927022.2017.1373192
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