Directed Self-Assembly of Surfactants in Carbon Nanotube Materials

The self-assembly of surfactant molecules on crossing carbon nanotubes has been investigated using a headspring model and implicit solvent dissipative particle dynamics simulations. Adsorption is directed to the nanotube crossing by its higher hydrophobic potential which is due to the presence of two surfaces. As a consequence of the tendency of surfactant molecules to self-assemble into micelles, the adsorbed molecules form a "central aggregate" at the crossing, thus, confining the molecules to the immediate vicinity of the crossing. Adsorption on the remaining nanotube surface becomes significant only at higher surfactant concentrations, where the molecules self-assemble to hemimicelles which grow continuously to full micelles upon increase of the (bulk) surfactant concentration. Our results allow two conclusions for the rational design of nanostructured materials: (i) the size of the central aggregate can not be much larger than that of a bulk micelle and (ii) control of the adsorbed structures is conveniently possible via the (bulk) surfactant concentration.