Determination of Vapor-Liquid Equilibria Using Hybrid Monte Carlo Wang-Landau Simulations In the Isothermal-Isobaric Ensemble

Monday, October 17, 2011
Exhibit Hall B (Minneapolis Convention Center)
Tsvetan Aleksandrov, Erica A. Kastl, Caroline Desgranges and Jerome Delhommelle, Department of Chemistry, University of North Dakota, Grand Forks, ND

Because of the large temperatures and pressures involved, the experimental determination of the vapor-liquid equilibria and of the critical properties of metals is fraught with difficulties. We show in this work how we determine these properties for a metal using Hybrid Monte Carlo Wang-Landau simulations in the isothermal-isobaric ensemble on the example of copper. We use a many-body potential, known as the quantum corrected Sutton-Chen embedded atom model, to model the interactions between Cu atoms. We also discuss recent applications of this method to the determination of the vapor-liquid equilibria of molecular fluids, such as e.g. branched alkanes.

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