The Role of Cation–pi Interaction and Electric Response to Slip Length at Graphene–Electrolyte Interface: Insights from Molecular Dynamics Simulations

The thesis explores the effect of electrostatic interaction on the slip behaviour of aqueous electrolytes confined within graphene nanochannels using non-equilibrium molecular dynamics methods. For uncharged graphene nanochannels, the electrostatic interaction occurs between ions and delocalized π electrons of graphene, which is modelled through an optimized potential. The study revealed that adopting the optimized potential significantly influences the slip length calculations. Furthermore, the study identified the limitations of some widely used slip models in accurately predicting the interfacial slip in asymmetrically charged nanopores. Moreover, the study shows that the slip length remains largely unaffected by an externally applied electric field.