Simulation of phase transitions in highly asymmetric fluid mixtures.
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.
Liu
Jiwen
J
Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Wilding
Nigel B
NB
Luijten
Erik
E