title: Three-dimensional "Mercedes-Benz" model for water.
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.
authors: Department of Applied Mathematics, The University of Western Ontario, London, Ontario N6A 5B7, Canada. diasc@physics.mcgill.ca
authors: Cristiano L
authors: CL
authors: Dias
authors: Tapio
authors: T
authors: Ala-Nissila
authors: Martin
authors: M
authors: Grant
authors: Mikko
authors: M
authors: Karttunen
mesh_terms: D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water