Research

Solid-liquid coexistence of polydisperse fluids via simulation


Reference:

Wilding, N. B., 2009. Solid-liquid coexistence of polydisperse fluids via simulation. Journal of Chemical Physics, 130 (10), 104103.

Related documents:

This repository does not currently have the full-text of this item.
You may be able to access a copy if URLs are provided below. (Contact Author)

Official URL:

http://link.aip.org/link/?JCPSA6/130/104103/1

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.

Details

Item Type Articles
CreatorsWilding, N. B.
DOI10.1063/1.3081141
Uncontrolled Keywordsparticle size, monte carlo methods, phase equilibrium, freezing, chemical potential
DepartmentsFaculty of Science > Physics
RefereedYes
StatusPublished
ID Code13939

Export

Actions (login required)

View Item