Simulation of phase transitions in highly asymmetric fluid mixtures

Abstract

We present a novel method for the accurate numerical determination of the phase behavior of fluid mixtures having large particle size asymmetries. By incorporating the recently developed geometric cluster algorithm within a restricted Gibbs ensemble, we are able to probe directly the density and concentration fluctuations that drive phase transitions, but that are inaccessible to conventional simulation algorithms. We develop a finite-size scaling theory that relates these density fluctuations to those of the grand-canonical ensemble, thereby enabling accurate location of critical points and coexistence curves of multicomponent fluids. Several illustrative examples are presented.

arXiv commentAccepted for publication in Physical Review Letters

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Cited by in corpus (7)

• Global isomorphism between the Lenard-Jones fluids and the Ising model
• Monte Carlo cluster algorithm for fluid phase transitions in highly size-asymmetrical binary mixtures
• Grand canonical simulation of phase behaviour in highly size-asymmetrical binary fluids
• Fluid phase coexistence and critical behaviour from simulations in the restricted Gibbs ensemble
• Correction of coarse-graining errors by a two-level method: application to the Asakura-Oosawa model
• Monte Carlo methods for estimating depletion potentials in highly size-asymmetrical hard sphere mixtures
• Continuous demixing transition of binary liquids: finite-size scaling from the analysis of sub-systems