SIMULATION OF LIQUID BENZENE BETWEEN 2 GRAPHITE SURFACES - A MOLECULAR-DYNAMICS STUDY

Molecular dynamics simulations have been used to study the structure o f non-polar solvent confined between two surface planes with 'molecula r' separation. The system is periodic in two dimensions, with a static external two-dimensional surface potential along the third dimension. The atom-surface potential is obtained by integrating over the volume of a cone projected from each atom centre (apex) onto the surface (if an atom falls below a set cutoff). Hence, no surface atom detail is r equired except the surface atom density and Lennard-Jones parameters. This method is applied to benzene adsorbing on the basal plane of grap hite. Our results test the method and provide a molecular picture of t he surface induced structure of the liquid, which extends further than the direct range of the liquid-surface potential.