In this work, molecular dynamics simulations were used to determine the surface tension profile of water on graphene and boron nitride (BN) multilayers and to predict water permeation through nanoporous graphene and BN membranes. For both graphene and BN multilayers, a decrease in surface tension (γ) was evidenced as the number of layers increased. This lessening in γ was shown to result from a negative surface tension contribution due to long-range wetting of water, which also contributes to lower water permeation through a two-layer membrane with respect to permeation through a monolayer. We also showed that a decrease in water surface tension on a BN monolayer with regards to graphene was at the origin of an increase in water permeation through BN. Our findings suggest that nanoporous BN membranes could be attractive candidates for desalination applications.

An investigation of the pH effect on the inclusion complexes of β-cyclodextrins and calixarenesulfonates with 4-aminoazobenzene was conducted both by experiments and molecular simulations. The whole thermodynamic characterizations of the association between hosts and 4-aminoazobenzene (K, Δr G 0, Δr H 0, and TΔr S 0) were determined by UV–visible spectroscopy. β-Cyclodextrin inclusion complexes are not affected by pH change unlike those obtained with calixarenes. All the studied systems were enthalpically favored. Nevertheless, the entropic behavior is different depending on the host. In order to interpret these experimental results, molecular simulations were used to calculate the number of atoms inserted into the cage-like host compounds and the number of water molecules expelled from the cavity.