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 19, 2024)
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Determination of Fluid-Phase Behavior Using Transition-Matrix Monte Carlo: Binary Lennard-Jones Mixtures
Published
Author(s)
, 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
Pub Type
Journals
Keywords
mixtures, phase equilibria, simulation
Citation
Created February 1, 2005, Updated February 17, 2017