Monte Carlo simulation of phase equilibria of aqueous systems

In this article, an overview of recent achievements in Monte Carlo molecula r simulation of aqueous systems is presented. Semi-empirical two-body poten tial models introduced recently allow accurate representation of the pure w ater vapor-liquid equilibria, including the critical region. Furthermore, t hese models are used for the calculation of water-hydrocarbon low and high pressure phase equilibria. Efficient methodologies for the simulation of hi ghly dense system(s) and systems of long, chain molecules are discussed. In all cases, simulation results are compared against experimental data. Limi tations of approximate molecular models are discussed. (C) 2001 Elsevier Sc ience B.V. All rights reserved.