Solvation of narrow pores of graphene-like plates in simple dipolar liquids: Wetting and dewetting behavior and solvent dynamics for varying pore width and solute–solvent interaction

Abstract

We have investigated the solvation behavior of two parallel graphene-like plates in a Stockmayer liquid by molecular dynamics simulations for varying inter-plate separation and plate–solvent interactions. The solvent structure, orientation and dynamics around the plates and in their confined pores have been calculated. Layering of Stockmayer molecules with dipole vectors parallel to the surfaces is observed in the vicinity of the nonpolar plates. Density profiles reveal wetting and emptying of the narrow pores depending on the nature of solute–solvent interactions. In the interior and outer surface regions, solvent molecules are found to exhibit a significantly different dynamics than the bulk. From an overall perspective, the solvophobic effects observed here can be considered as the generic behavior of dipolar liquids near nonpolar surfaces without the presence of any specific and complex intermolecular interactions such as hydrogen bonds in water and other protic solvents.