Melting and crystallization in thin film of n-alkanes: a molecular dynamics simulation

Abstract

By using several hundred simple model molecules, the authors show they could successfully simulate the melting and crystallization in films that have free surfaces. The melting process was found to depend sensitively on the surface state of the film; the end-on films have larger stability at high temperatures resulting in higher melting temperature than the side-on film. This is a reflection of lower energy of the end-on surface. Furthermore, the films with the end-on surfaces showed somewhat strange melting behavior in which the inner lamellae melted ahead of the surface lamellae, which is an indication of the stability of the surface monolayers.