Three-dimensional "mercedes-Benz" model for water

Cristiano L. Dias, Tapio Ala-Nissila, Martin Grant, Mikko Karttunen

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

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 languageEnglish (US)
Article number054505
JournalJournal of Chemical Physics
Volume131
Issue number5
DOIs
StatePublished - 2009
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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