ADSORPTION OF VAPOR AT A SOLID INTERFACE - A MOLECULAR-MODEL OF CLAY WETTING

A molecular description of the clay-water interface is used to simulate the adsorption of water on a solid surface. Grand canonical ensemble and isobaric-isothermal ensemble Monte Carlo simulations are used to describe the organization of the film of liquid water molecules adsorbed on a clay surface. This treatment allows predictions of the wettability of the mineral surface as a function of its charge density and the chemical nature of its different atomic components.