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

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

    Research output: Contribution to journalArticleAcademicpeer-review

    47 Citations (Scopus)

    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 languageEnglish
    Pages (from-to)054505/1-1/7
    JournalJournal of Chemical Physics
    Volume131
    Issue number5
    DOIs
    Publication statusPublished - 2009

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