First-principle investigations of the binding between carbon nanotubes and poly(acrylonitrile)

Carbon nanotubes (CNTs) have been widely accepted and used as the enhancer for polymer nano-composites due to their remarkable mechanical properties. Understandably, the CNT fiber-polymer matrix interface plays a major role in determining the properties of the CNT-polymer nano-composites. Here, using the LCAODFT Lab tool available on the EDISON Nano-Physics site, we performed first-principles density-functional theory calculations to determine the atomic configurations and binding energies of the CNTs in contact with polymers. For the polymer matrixes, we chose poly(acrylonitrile) (PAN), which is one of the most well-known polymer matrixes for the carbon nanofiber nanocomposites. Different chiralities and diameters of pristine CNTs were considered, and several PAN-CNT configurations were prepared based on the atomistic positions and directions of cyano group in PAN. The most favorable configuration of PAN was obtained when the PAN bound parallel to the surface of CNT. Our finding indicates the binding configurations are determined by the direction of the cyano group dominantly rather than the atomistic position of PAN, or the symmetry of CNTs. The result of increasing the length of CNT diameter suggests that PAN is inclinable to align evenly on the surface of relatively large size of CNT with the configuration parallel to the surface. These results obtained in this study will provide the starting point for the design of improved PAN-CNT composites for the next-generation ultra-strong and ultra-light carbon nanofibers.