Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential

Katie A. Maerzke, Matthew J. McGrath, I. F. William Kuo, Gloria Tabacchi, J. Ilja Siepmann, Christopher J. Mundy

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Gibbs ensemble Monte Carlo simulations were carried out to investigate the properties of a frozen-electron-density (or Kim-Gordon, KG) model of water along the vapor-liquid coexistence curve. Because of its theoretical basis, such a KG model provides for seamless coupling to Kohn-Sham density functional theory in mixed quantum mechanics/molecular mechanics implementations. The Gibbs ensemble simulations indicate limited transferability of a KG model to other state points. Specifically, a KG model that was parameterized by Barker and Sprik to the properties of liquid water at 300 K, yields saturated vapor pressures and a critical temperature that are significantly under- and overestimated, respectively.

Original languageEnglish (US)
Pages (from-to)60-64
Number of pages5
JournalChemical Physics Letters
Volume479
Issue number1-3
DOIs
StatePublished - Sep 7 2009

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