Dissipative particle dynamics modeling of a graphenenanosheet and its self-assembly with surfactant molecules

Abstract

A coarse-grained graphene nanosheet (CGNS) is modeled with dissipative particle dynamics to investigate its self-assembly with surfactant molecules adsorbing onto the graphene nanosheet in aqueous solution. The adsorption dynamics of coarse-grained sodium dodecyl sulfate (CSDS) and a micelle collapse are observed with the CGNS. Different morphologies for the equilibrium structures are obtained by varying the concentration of CSDS in a simulation box. It is found that the arrangement of the CSDS molecules onto the CGNS changed from the edge to the central region of the CGNS to minimize the exposure of the hydrophobic segments of the CSDS molecules to water. In particular, the CSDS surfactants tend to be located beside the CGNS edge at a high ratio of surfactant molecules to the graphene surface area.