The thesis focuses on examining the hydrodynamic slip behavior of aqueous electrolyte solutions confined within graphitic nanostructures. Additionally, it explores the potential mechanism for manipulating the slip behavior at the grapheneelectrolyte interface by utilizing the electrostatic fields. Molecular dynamics simulations are employed to model the water-carbon nanofluidic system, which considers the discrete nature of the molecules and accounts for electrostatic and van der Waals interactions between the atomic species. The ion adsorption behaviour to a graphitic surface deviates from the conventional hydrophobic picture owing to the presence of delocalised π electrons in an sp2 hybridised carbon atoms of graphene surface. These effects were incorporated for modelling the graphene/electrolyte interface using an optimized potential. Our study shows that adoption of the optimized potential for the graphene-ion interactions has a significant influence on the calculation of slip lengths for electrolyte solutions in graphene-based nanofluidic devices.

Furthermore, the study investigated the electric control of interfacial slip of aqueous salt solution confined in a graphene nanochannel using molecular dynamics simulations. Two different cases were explored to analyze the slip length and its behavior: (1) an asymmetrically charged system, which resembles the case of an applied electric potential between the graphene nanochannel walls and (2) an externally applied electric field (static and oscillating) across the nanochannel. Our study identified limitations of some commonly employed slip length models in accurately predicting interfacial slip in an asymmetrically charged system. Moreover, the study observed that the slip length remained largely unchanged when an external field was applied. This lack of significant variation is attributed to the fact that the external field did not induce any substantial modifications in the density distribution near the interface, which is a critical factor in determining the slip length.