Molecular simulation of self-assembly structure and interfacial interaction for SDBS adsorption on graphene

Self-assembly of surfactant molecules on the graphene surface is of great importance for better preparation and application of graphene nanoparticles. Herein, classical molecular dynamics (MD) simulation has been performed to study the adsorption self-assembly of sodium dodecylbenzene sulfonate (SDBS) on nanosized graphene sheets. The effect of surface coverage on the self-assembly structure has been thoroughly investigated by quantifying various interfacial properties. In particular, we probed unique supramolecular morphology with SDBS adsorption on multilayer graphene nanosheets. Under higher surfactant concentration, multilayered micelles can be formed on the graphene surfaces. We also simulated the potential of mean force (PMF) between two nanoscale graphene sheets covered by SDBS surfactants in order to understand the interaction mechanism in the SDBS-based graphene dispersion and stabilization. This result verifies that the SDBS surfactants have ability to disperse and stabilize graphenes.