Thermal Expansion and Diffusion Coefficients of Carbon Nanotube-Polymer Composites

Classical molecular dynamics (MD) simulations employing Brenner potential for intra-nanotube interactions and van der Waals forces for polymer-nanotube interface are used to investigate the thermal expansion and diffusion characteristics of carbon nanotube−polyethylene composites. Additions of carbon nanotubes to a polymer matrix are found to increase the glass transition temperature T g, and thermal expansion and diffusion coefficients in the composite above T g. These findings could have implications in CNT composite processing, coating and painting applications.