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