Classical simulations were used to investigate the absorption and diffusion of polyethylene chains on the surface of the side-wall of carbon nanotubes. Various degrees of polymerization, from 50 to 80, were considered at 300, 400, 500 and 600K. It was thus deduced that the polyethylene chains were absorbed on the surface of carbon nanotubes and formed stable composites with the nanotube as capsules. It was found that the most probable distance between the carbon nanotube and the C atoms in the backbone of polyethylene molecules was 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 length-matching of the chains and the carbon 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. Liu, J., Wang, X.L., Zhao, L., Zhang, G., Lu, Z.Y., Li, Z.S.: Journal of Polymer Science B, 2008, 46[3], 272-80