Primitive path network, structure and dynamics of SWCNT / polymer nanocomposites

Abstract

We investigate the entanglements, structure and dynamics of monodisperse polymer melts in the presence of a single wall carbon nanotube (SWCNT) in comparison to inclusion-free polymer melts by molecular dynamics simulations. The SWCNT has an infinite aspect ratio and radius smaller than the polymer radius of gyration. In the presence of SWCNT with or without attractive interactions, the contour length of the primitive path increases indicating more entanglements. We also find that the overall configuration, as characterized by the radius of gyration, is not perturbed by either the interaction energy between the polymer and the SWCNT or by variations in the SWCNT radius. We also find that there is a large heterogeneity in the polymer dynamics of the polymer melts with a SWCNT due to the polymers in contact with the SWCNT.