Monte Carlo studies of effects of substrate size on water–substrate interaction energy and water structure

Water on a planar substrate and on spherical substrates of radii r=10, 15, and 20 Å are studied at temperatures of 200, 240, 270, and 290 K by Monte Carlo simulations. The average water–water potential energies and the average water–substrate interaction energies are obtained by use of the single point charge model for the water–water interaction and the nonsingular van der Waals potential plus the Born-type repulsive potential for the water–substrate interaction. Water structure and water–substrate interaction energy are shown to be sensitive to substrate size.