Computer simulation of water in contact with a rigid-ion crystal surface

Abstract

A molecular-dynamics simulation of water at the surface of an insoluble ionic crystal has been carried out. The model consists of a slab of 432 fixed ions arranged in 12 (001) lattice planes in contact with 108 water molecules at each of the two outermost (001) planes. The usual periodic boundary conditions apply. Structural and dynamic properties of water are studied in relation to the distance from the interface.