TY - JOUR
T1 - Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential
AU - Maerzke, Katie A.
AU - McGrath, Matthew J.
AU - William Kuo, I. F.
AU - Tabacchi, Gloria
AU - Siepmann, J. Ilja
AU - Mundy, Christopher J.
PY - 2009/9/7
Y1 - 2009/9/7
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2009.07.111
DO - 10.1016/j.cplett.2009.07.111
M3 - Article
AN - SCOPUS:69249144068
SN - 0009-2614
VL - 479
SP - 60
EP - 64
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -