화학공학소재연구정보센터
Chemical Physics Letters, Vol.479, No.1-3, 60-64, 2009
Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential
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. (C) 2009 Elsevier B. V. All rights reserved.