Water structure near single and multi-layer nanoscopic hydrophobic plates of varying separation and interaction potentials

Abstract

We have performed a series of molecular dynamics simulations of water containing two nanoscopic hydrophobic plates to investigate the modifications of the density and hydrogen bond distributions of water in the vicinity of the surfaces. Our primary goal is to look at the effects of plate thickness, solute-solvent interaction and also interplate separation on the solvent structure in the confined region between two graphite-like plates and also near the outer surfaces of the plates. The thickness of the plates is varied by considering single and triple-layer graphite plates and the interaction potential is varied by tuning the attractive strength of the 12-6 pair interaction potential between a carbon atom of the graphite plates and a water molecule. The calculations are done for four different values of the tuning parameter ranging from fully Lennard-Jones to pure repulsive pair interactions. It is found that both the solvation characteristics and hydrogen bond distributions can depend rather strongly on the strength of the attractive part of the solute-water interaction potential. The thickness of the plates, however, is found to have only minor effects on the density profiles and hydrogen bond network. This indicates that the long range electrostatic interactions between water molecules on the two opposite sides of the same plate do not make any significant contribution to the overall solvation structure of these hydrophobic plates. The solvation characteristics are primarily determined by the balance between the loss of energy due to hydrogen bond network disruption, cavity repulsion potential and offset of the same by attractive component of the solute-water interactions. Our studies with different system sizes show that the essential features of solvation properties, e.g. wetting and dewetting characteristics for different interplate separations and interaction potentials, are also present in relatively smaller systems consisting of a few hundred atoms.