Effects of salt on solute association behavior in nanoconfined aqueous solutions

摘要

Using molecular dynamics simulations, we have studied the effects of salt on the association behavior of solute molecules in nanoconfined aqueous solutions. Three types of solute association states - dispersion, reversible and aggregation states - are still observed in nanoconfined aqueous solutions in the presence of salt. With the increase of ion concentration, the tendency toward the formation of larger clusters is enhanced and the solute critical aggregation number decreases. We even found the transformation of solute association state from the dispersion to the reversible state or from the reversible to the aggregation state within an intermediate range of solute number. This phenomenon is similar to the salting out process and is attributed to the decrease of free water molecules induced by the ion polarization. (C) 2018 Elsevier B.V. All rights reserved.