title: Theoretical analysis of carbon nanotube wetting in polystyrene nanocomposites.
abstract: 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.
authors.affiliation: General Chemistry (ALGC), Free University of Brussels-Vrije Universiteit Brussel (VUB), Pleinlaan 2, B-1050, Brussels, Belgium. gvanlier@nanoscience.be
authors.forename: Gregory
authors.initials: G
authors.lastname: Van Lier
authors.forename: Guy
authors.initials: G
authors.lastname: Van Assche
authors.forename: Hans E
authors.initials: HE
authors.lastname: Miltner
authors.forename: Nadia
authors.initials: N
authors.lastname: Grossiord
authors.forename: Cor E
authors.initials: CE
authors.lastname: Koning
authors.forename: Paul
authors.initials: P
authors.lastname: Geerlings
authors.forename: Bruno
authors.initials: B
authors.lastname: Van Mele