A Monte Carlo study of fluid water in contact with structureless walls

Abstract

A canonical ensemble Monte Carlo method has been used to examine the structure of fluid water in the space between two walls, each of which exerted a 9–3 potential. The intermolecular pair potential between the water molecules was that proposed by Rowlinson from the properties of ice and steam. The simulation involved 216 water molecules at a temperature of 298 K and employed periodic boundary conditions in the two directions parallel to the surface. In addition to the usual thermodynamic quantities we have collected singlet distributions for the oxygen and hydrogen atoms and the dipole vector, and pair distributions in three laminar regions between the walls for interatomic and dipole pairs. The thermodynamic and structural properties of our non-uniform sample are compared with those of uniform bulk water from simulation data.