Monte Carlo simulation of pore systems: primitive model of water in slit-like pores

A primitive model of associating fluids due to Nezbeda and Smith has been applied to water confined to planar slits with hard walls. It describes the molecules by hard bodies with additional short-range off-center attractive forces mimicking hydrogen bonding. Monte Carlo simulations have been performed on this model. Both the density profile across the slit and the pressure normal to the walls have been estimated for slits of different width. A significant change in structure and a decrease in pressure at the wall have been found in comparison to the underlying pure hard-sphere fluid. For comparison, some simulation results for confined square-well fluids have been included.