Molecular dynamics simulations of the interfacial characteristics of polypropylene/single-walled carbon nanotubes

Using molecular dynamics simulations, the interfacial characteristics of polypropylene chains with single-walled carbon nanotubes are studied. The effects of different parameters (including initial orientation of polypropylene chain relative to nanotube, temperature, nanotube chirality and radius, and chain length) on the polypropylene/nanotube interactions are examined. Besides, the behavior of multiple polypropylene chains around a single-walled carbon nanotube is studied. It is shown that the final structure of polymer chain adsorbed on the single-walled carbon nanotube surface is independent of initial angle between polypropylene chain and the nanotube axis. Moreover, it is observed that armchair nanotubes are better candidates to reinforce the polypropylene matrix nanocomposites than zigzag nanotubes with the same geometry.