Molecular dynamics simulations on crystallization of polyethylene/fullerene nanocomposites.

Molecular dynamics simulations of polyethylene/fullerene (PE/C60) nanocomposites with different fullerene contents were performed. During the isothermal relaxation process of the PE/C60 nanocomposites, subglobules first appear around C60 molecules and the subglobules coalesce into single globule, then the globule evolves as an ordered structure with the C60 molecules being located at the free surface of the cluster. The simulation results show that the attractive van der Waals interactions control the relaxation process, and as the C60 content increases, the crystallinity of the ultimate structures of PE/C60 nanocomposites decreases.