CHEMICAL-REACTIONS AT SURFACES - APPLICATION OF THE REACTION ENSAMBLEMONTE-CARLO METHOD

The Monte Carlo simulation method introduced by Smith and Triska [J. C hem. Phys. 100 (1994) 3019] is extended to the case of a reacting flui d in contact with a hard wall. The fluid structure for both spherical and nonspherical reaction products is discussed for simple models of r eacting hard spheres near a hard wall and near a wall interacting via Lennard-Jones (9,3) potential. In the latter case the investigated mod el assumes that the probability of a chemical reaction changes with a distance from the surface. It is shown that the applied technique is s uitable for the study of reacting nonuniform fluids.