Phase behavior of polydisperse spheres: Simulation strategies and an application to the freezing transition

Nigel B Wilding, P Sollich

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Abstract

The statistical mechanics of phase transitions in dense systems of polydisperse particles presents distinctive challenges to computer simulation and analytical theory alike. The core difficulty, namely, dealing correctly with particle size fractionation between coexisting phases, is set out in the context of a critique of previous simulation work on such systems. Specialized Monte Carlo simulation techniques and moment free energy method calculations, capable of treating fractionation exactly, are then described and deployed to study the fluid-solid transition of an assembly of repulsive spherical particles described by a top-hat "parent" distribution of particle sizes. The cloud curve delineating the solid-fluid coexistence region is mapped as a function of the degree of polydispersity delta, and the properties of the incipient "shadow" phases are presented. The coexistence region is found to shift to higher densities as d increases, but does not exhibit the sharp narrowing predicted by many theories and some simulations.
Original languageEnglish
Article number224102
Number of pages12
JournalJournal of Chemical Physics
Volume133
Issue number22
Early online date9 Dec 2010
DOIs
Publication statusPublished - 14 Dec 2010

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