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

doi:10.1016/j.cplett.2009.07.111

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	60-64
Number of pages	5
Journal	Chemical Physics Letters
Volume	479
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2009.07.111
State	Published - Sep 7 2009

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10.1016/j.cplett.2009.07.111

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title = "Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential",

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.",

author = "Maerzke, \{Katie A.\} and McGrath, \{Matthew J.\} and \{William Kuo\}, \{I. F.\} and Gloria Tabacchi and Siepmann, \{J. Ilja\} and Mundy, \{Christopher J.\}",

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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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JO - Chemical Physics Letters

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

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