Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2010-02-15
Physics
Condensed Matter
Soft Condensed Matter
8 pages
Scientific paper
We describe a Monte Carlo scheme for the grand canonical simulation study of fluid phase equilibria in highly size-asymmetrical binary mixtures. The method utilizes an expanded ensemble in which the insertion and deletion of large particles is accomplished {\em gradually} by traversing a series of states in which a large particle interacts only partially with the environment of small particles. Free energy barriers arising from interfacial coexistence states are surmounted with the aid of multicanonical preweighting, the associated weights being determined from the transition matrix. As an illustration, we present results for the liquid-vapour coexistence properties of a Lennard-Jones binary mixture having a 10:1 size ratio.
Ashton Douglas J.
Wilding Nigel B.
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