title: Molecular thin films on solid surfaces: mechanisms of melting.
abstract: We use molecular dynamics simulations to study the melting of pentane and hexane monolayers adsorbed on the basal plane of graphite. For both of these systems, the temperature-dependent structures and the melting temperatures agree well with experiment. A detailed analysis reveals that a mechanism involving the promotion of molecules to the second layer underlies melting in these systems. In the second-layer promotion mechanism, a small fraction of molecules transition into the second layer around the melting temperature, leaving vacant space in the first layer to facilitate disordering. The second-layer promotion mechanism arises because of the weaker molecule-surface interaction in our study than that in previous studies. The weaker molecule-surface interaction is consistent with experimental temperature-programmed desorption studies.
authors.affiliation: Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
authors.forename: Haijun
authors.initials: H
authors.lastname: Feng
authors.forename: Kelly E
authors.initials: KE
authors.lastname: Becker
authors.forename: Jian
authors.initials: J
authors.lastname: Zhou
authors.forename: Kristen A
authors.initials: KA
authors.lastname: Fichthorn