Theoretical analysis of carbon nanotube wetting in polystyrene nanocomposites

Besides chemical functionalisation, the use of surfactants can be applied to debundle and disperse carbon nanotubes before further application in polymer nanocomposites. In this work we present a theoretical analysis of the interaction between single-walled carbon nanotubes and sodium dodecyl sulfate as surfactant and/or polystyrene as polymer matrix using semi-empirical AM1 calculations. Results indicate that the use of short potassium sulfate-terminated polystyrene chains as an extra component can help to remove the surfactant from the nanotube surface within the matrix, resulting in improved electronic properties of the nanocomposite.