Molecular-dynamics simulation of wetting and drying at solid-fluid interfaces

Abstract

Computer simulations of a Lennard-Jones fluid adsorbed at a structured solid substrate have been carried out with the Delft Molecular Dynamics Processor, using about 11 500 particles. Realistic density profiles have been obtained. By measurement of surface tensions and contact angles, a wetting as well as a drying phase transition have been identified. The wetting transition had not previously been seen in computer simulations of continuum fluids. Both transitions are of first order.