Classical molecular dynamics simulations were used to investigate the absorption and diffusion behavior of polyethylene chains on the surface of the side-walls of carbon nanotubes. Various degrees of polymerization, from 50 to 80, at 300, 400, 500 or 600K, were considered. Using the simulations, it was found that the polyethylene chains were absorbed on the surfaces of nanotubes and formed stable composites, with the nanotube as capsules. It was found that the most probable distance between the nanotube and the C atoms in the backbone of polyethylene molecules due only to the temperature and, at 300K, this distance was about 3.8Å. The pattern of the composites depended mainly upon the temperature and the length-matching of the chains and the nanotubes. In particular, the polyethylene chains maintained an approximately linear conformation, and extended along the axis of the nanotube at room temperature.

The Absorption and Diffusion of Polyethylene Chains on the Carbon Nanotube: The Molecular Dynamics Study. J.Liu, X.L.Wang, L.Zhao, G.Zhang, Z.Y.Lu, Z.S.Li: Journal of Polymer Science B, 2008, 46[3], 272-80