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. © 1997 American Institute of Physics.

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