Molecular Simulation of Electrolyte-Induced Interfacial Interaction between SDS/Graphene Assemblies

摘要: The interaction between surfactant-coated graphenes plays a critical role in the performance of surfactant-stabilized graphene dispersion. Herein, we quantified by simulating potential mean force (PMF) two encapsulated sodium dodecyl sulfate (SDS) surfactant micelles. It is observed that adsorbed SDS surfactants produce long-range free energy barrier, hindering aggregation graphenes. Both increasing coverage and introducing electrolyte (CaCl2) can lead to an enhanced repulsive nature PMF. Through splitting total PMF into various contributions, precise mechanism aqueous environment has been demonstrated. Furthermore, our result reveals ions modifying SDS/graphene assemblies, which cannot be accounted for traditional Derjaguin–Landau–Verwey–Overbeek (DLVO) theory. This might show possible microscopic evidence or explanation on t...