Three-dimensional "Mercedes-Benz" model for water

Abstract

In this paper we introduce a three-dimensional version of the Mercedes-Benz model to describe water molecules. In this model van 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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• Hierarchical Lattice Models of Hydrogen Bond Networks in Water
• Ice polyamorphism in the minimal Mercedes-Benz model of water
• Pressure dependence of solvation of non-polar solute in simple model of water