Electrolyte-induced reorganization of SDS self-assembly on graphene: a molecular simulation study

A molecular dynamics simulation was conducted to study the structure and morphology of sodium dodecyl sulfate (SDS) surfactants adsorbed on a nanoscale graphene nanostructure in the presence of an electrolyte. The self-assembly structure can be reorganized by the electrolyte-induced effect. An increase in the ionic strength of the added electrolyte can enhance the stretching of adsorbed surfactants toward the bulk aqueous phase and make headgroups assemble densely, leading to a more compact structure of the SDS/graphene composite. The change in the self-assembly structure is attributed to the accumulation/condensation of electrolyte cations near the surfactant aggregate, consequently screening the electrostatic repulsion between charged headgroups. The role of the electrolyte revealed here provides direct microscopic evidence or an explanation of the reported experiments in the electrolyte tuning of the interfacial structure of a surfactant aggregate on the surface of carbon nanoparticles. Additionally, the buoyant density of the SDS/graphene assembly has been computed. With an increase in the ionic strength of the electrolyte, the buoyant density of the SDS/graphene composite rises. The interfacial accumulation of electrolytes provides an important contribution to the density enhancement. The study will be valuable for the dispersion and application of graphene nanomaterials.