Molecular simulations of adsorption self-assembly of SDS surfactants on nano-sized multilayer graphenes

Molecular dynamics simulations were carried out to study the structure and morphology of SDS adsorbed on nano-sized graphene surfaces in pure water and electrolyte solution. The effects of the layer numbers of the graphene on the adsorption self-assembly structure and the buoyant density of the SDS/graphene assemblies were explored. The simulation results show that the aggregate morphology was highly dependent on the layer number of the graphene in both solutions. The stretching of surfactants to solution was enhanced with increasing layer number, leading to expansion of the self-assembly structure. In the presence of electrolyte in the solution, the surfactant micelles of SDS were transformed from the rough multi-layer to hemi-cylinder structure. In the meantime, the buoyant densities of the SDS/graphene assemblies were found to increase linearly with increasing layer number of the graphene. This behavior provided a direct theoretical basis for graphene dispersion with controlled thickness using the density gradient ultracentrifugation in the surfactant aqueous solution. ©, 2015, Chemical Industry Press. All right reserved.