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Abstract
Annual Review of Physical Chemistry
Vol. 50: 377-411 (Volume publication date October 1999)
(doi:10.1146/annurev.physchem.50.1.377)
SIMULATION OF PHASE TRANSITIONS IN FLUIDS

Juan J. de Pablo,1 ­ Qiliang Yan,1 and ­ Fernando A. Escobedo2 ­
1Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706,
2Department of Chemical Engineering, Cornell University, Ithaca, New York 14853; e-mail: , , and

Abstract  This review provides a discussion of recent techniques for simulation of phase equilibria of complex fluids. Monte Carlo methods are emphasized over molecular dynamics methods. We describe recent developments, such as the use of expanded-ensemble, tempering, or histogram reweighting techniques. Our discussion of such developments is aimed at a general audience and is intended to provide an overview of the main advantages and limitations of each particular technique. References are provided to allow interested readers to identify and trace back most recent applications of a particular simulation technique. We conclude with general guidelines regarding selection of suitable simulation methods for particular problems and systems of interest.

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Authors:
Juan J. de Pablo,
Qiliang Yan,
Fernando A. Escobedo
Keywords:
configurational bias
histogram reweighting
pseudo-ensembles
expanded ensembles
Gibbs ensemble

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