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.
@article{arxiv.0902.2352,
title = {Three-dimensional "Mercedes-Benz" model for water},
author = {Cristiano L. Dias and Tapio Ala-Nissila and Martin Grant and Mikko Karttunen},
journal= {arXiv preprint arXiv:0902.2352},
year = {2015}
}