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

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

    Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

    48 Citaten (Scopus)

    Samenvatting

    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.
    Originele taal-2Engels
    Pagina's (van-tot)054505/1-1/7
    TijdschriftJournal of Chemical Physics
    Volume131
    Nummer van het tijdschrift5
    DOI's
    StatusGepubliceerd - 2009

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