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.
| Original language | English |
|---|---|
| Article number | 054505 |
| Pages (from-to) | 1-7 |
| Journal | Journal of Chemical Physics |
| Volume | 131 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 2009 |
| MoE publication type | A1 Journal article-refereed |
Keywords
- water
- molecular dynamics