Three-dimensional "Mercedes-Benz" model for water.

C.L. Dias; T. Ala-Nissila; M. Grant; M.E.J. Karttunen

doi:10.1063/1.3183935

Three-dimensional "Mercedes-Benz" model for water.

C.L. Dias, T. Ala-Nissila, M. Grant, M.E.J. Karttunen

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Abstract

In this paper we introduce a three-dimensional version of the Mercedes-Benz model to describe water molecules. In this modelvan der Waals interactions and hydrogen bonds are given explicitly through a Lennard-Jones potential and a Gaussian orientation-dependent terms, respectively. At low temperature the model freezes forming Ice-I and it reproduces the main peaks of the experimental radial distribution function of water. In addition to these structural properties, the model also captures the thermodynamical anomalies of water: The anomalous density profile, the negative thermal expansivity, the large heat capacity, and the minimum in the isothermal compressibility.

Original language	English
Pages (from-to)	054505/1-1/7
Journal	Journal of Chemical Physics
Volume	131
Issue number	5
DOIs	https://doi.org/10.1063/1.3183935
Publication status	Published - 2009

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abstract = "In this paper we introduce a three-dimensional version of the Mercedes-Benz model to describe water molecules. In this modelvan der Waals interactions and hydrogen bonds are given explicitly through a Lennard-Jones potential and a Gaussian orientation-dependent terms, respectively. At low temperature the model freezes forming Ice-I and it reproduces the main peaks of the experimental radial distribution function of water. In addition to these structural properties, the model also captures the thermodynamical anomalies of water: The anomalous density profile, the negative thermal expansivity, the large heat capacity, and the minimum in the isothermal compressibility.",

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