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.

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

TABACCHI, GLORIA;
2009-01-01

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.
2009
DENSITY-FUNCTIONAL THEORY; MONTE-CARLO SIMULATIONS; 1ST PRINCIPLES; MOLECULAR-DYNAMICS; FORCE-FIELDS; COEXISTENCE PROPERTIES; GIBBS ENSEMBLE; ENERGY; FROZEN-DENSITY MODELS; GORDON-KIM
K. A., Maerzke; M. J., Mcgrath; I. F. W., Kuo; Tabacchi, Gloria; J. I., Siepmann; C. J., Mundy
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/1711151
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