Year: 2009
Type: article
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. 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 mu(sigma). Within the resulting isobaric semi-grand-canonical ensemble, we detail how to adapt mu(sigma) and the applied pressure such as to study coexistence, while 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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3081141
Author: Nigel B. Wilding
Institution: University of Bath
Language: English
Subfield: Atmospheric Science
Field: Earth and Planetary Sciences
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2082112974