Applications of Wang-Landau sampling to determine phase equilibria in complex fluids.
Applications of the Wang-Landau algorithm for simulating phase coexistence at fixed temperature are presented. The number density is sampled using either volume scaling or particle insertion/deletion. The resulting algorithms, while being conceptually easy, are of comparable efficiency to existing multicanonical methods but with the advantage that neither the chemical potential nor the pressure at phase coexistence has to be estimated in advance of the simulation. First, we benchmark the algorithm against literature results for the vapor-liquid transition in the Lennard-Jones fluid. We then demonstrate the general applicability of the algorithm by studying vapor-liquid coexistence in two examples of complex fluids: charged soft spheres, which exhibit a transition similar to that in the restricted primitive model of ionic fluids, being characterized by strong ion pairing in the vapor phase; and Stockmayer fluids with high dipole strengths, in which the constituent particles aggregate to form chains, and for which the very existence of a transition has been widely debated. Finally, we show that the algorithm can be used to locate a weak isotropic-nematic transition in a fluid of Gay-Berne mesogens.
Ganzenmüller
Georg
G
School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, United Kingdom. g.ganzenmueller@ed.ac.uk
Camp
Philip J
PJ