On the wrapping of poly(phenylacetylene), polystyrene sulfonate and polyvinyl pyrrolidone polymer chains around single-walled carbon nanotubes using molecular dynamics simulations

The adsorption of poly(phenylacetylene), polystyrene sulfonate and polyvinyl pyrrolidone on the surface of the armchair and zigzag single-walled carbon nanotubes is studied by using molecular dynamics simulations. The wrapping process of polymer chains around the nanotubes is pursued graphically. It is shown that at 20ps, the polymer chains are adsorbed on the nanotube surface. The interaction energy between nanotubes and polymer chains is computed. The effect of nanotube diameter and temperature on the interaction energy is investigated. It is shown that increasing the nanotube diameter results in increasing the energy. However, the effect of temperature on the interaction energy is negligible. The radius of gyration of polymer chains is also computed. It is shown that nanotube diameter has an insignificant role in the radius of gyration of polymer chains.