INFLUENCE OF SURFACE AND TORSION POTENTIALS ON THE MELTING PROPERTIESOF A HEXANE MONOLAYER ON A GRAPHITE SUBSTRATE A MOLECULAR-DYNAMICS SIMULATION STUDY

Molecular dynamics simulations of a hexane monolayer on the basal-plan e surface of graphite have been performed for a number of temperatures , ranging from the solid to the fluid monolayer, to study the effect o f surface and torsion potentials on its melting properties. The molecu les are described by a skeletal model, where the interaction sites are represented by united atoms. The monolayer melts at a temperature whi ch is strongly dependent on the surface potential, but not on the deta ils of the torsional potential. The experimental heat of adsorption at zero coverage and the melting temperature of the layer at complete mo nolayer coverage are reproduced fairly well.