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Determination of Fluid-Phase Behavior Using Transition-Matrix Monte Carlo: Binary Lennard-Jones Mixtures

Published

Author(s)

Vincent K. Shen, Jeffrey R. Errington

Abstract

We present a new computational methodology for determining fluid-phase equilibria in binary mixtures. The method is based on a combination of highly efficient transition-matrix Monte Carlo and histogram reweighting. In particular, a directed grand-canonical transition-matrix Monte Carlo scheme is used to calculate the particle number probability distribution, after which histogram reweighting is used as a post-processing procedure to determine the conditions of phase equilibria. To validate the methodology, we have applied it to a number of model binary Lennard-Jones systems known to exhibit non-trivial fluid-phase behavior. Although we have focused on monatomic fluids in this work, the method presented here is general and can be easily extended to more complex molecular fluids. Finally, an important feature of this method is the capability to predict the entire fluid-phase diagram of a binary mixture at fixed temperature in a single simulation.
Citation
Journal of Chemical Physics
Volume
122

Keywords

mixtures, phase equilibria, simulation

Citation

Shen, V. and Errington, J. (2005), Determination of Fluid-Phase Behavior Using Transition-Matrix Monte Carlo: Binary Lennard-Jones Mixtures, Journal of Chemical Physics (Accessed April 18, 2024)
Created February 1, 2005, Updated February 17, 2017