Solid-liquid coexistence of polydisperse fluids via simulation

Abstract

We describe a simulation method for the accurate study of the equilibrium freezing properties of polydisperse fluids under the experimentally relevant condition of fixed polydispersity. The approach is based on the phase switch Monte Carlo method of Wilding and Bruce [Phys. Rev. Lett. {\bf 85}, 5138 (2000)]. This we have generalized to deal with particle size polydispersity by incorporating updates which alter the diameter $\sigma$ of a particle, under the control of a distribution of chemical potential differences $\tilde{\mu }(\sigma )$. Within the resulting isobaric semi-grand canonical ensemble, we detail how to adapt $\tilde{\mu }(\sigma )$ and the applied pressure such as to study coexistence, whilst ensuring that the ensemble averaged density distribution $\rho (\sigma )$ matches a fixed functional form. Results are presented for the effects of small degrees of polydispersity on the solid-liquid transition of soft spheres.

8 pages, 4 figures

References in corpus (12)

• Predicting phase equilibria in polydisperse systems
• Freezing by Monte Carlo Phase-Switch
• Computer simulation of fluid phase transitions
• Lattice-switch Monte Carlo
• Freezing line of the Lennard-Jones fluid: a Phase Switch Monte Carlo study
• Fractionation effects in phase equilibria of polydisperse hard sphere colloids
• Phase diagrams of polydisperse van der Waals fluids
• Grand canonical ensemble simulation studies of polydisperse fluids
• Phase diagram of a polydisperse soft-spheres model for liquids and colloids
• A non-equilibrium Monte Carlo approach to potential refinement in inverse problems
• Accurate simulation estimates of cloud points of polydisperse fluids
• Landau Expansion for the Critical Point of a Polydisperse System

Cited by in corpus (6)

• Crystalline phases of polydisperse spheres
• Phase behaviour of polydisperse spheres: simulation strategies and an application to the freezing transition
• Lattice-switch Monte Carlo: the fcc-bcc problem
• Monteswitch: A package for evaluating solid-solid free energy differences via lattice-switch Monte Carlo
• Freezing line of polydisperse hard spheres via direct-coexistence simulations
• Accurate simulation estimates of phase behaviour in ternary mixtures with prescribed composition