Chemical Engineering Commons^™

Molecular-Dynamics Simulation Of The Effect Of Ions On A Liquid–Liquid Interface For A Partially Miscible Mixture, Richard L. Rowley, Kent E. Wardle, Eric Carlson, Douglas Henderson

Faculty Publications

Molecular-dynamics simulations were performed to model the effect of added salt ions on the liquid-liquid interface in a partially miscible system. Simulations of the interface between saturated phases of a model 1-hexanol + water system show a bilayer structure of 1-hexanol molecules at the interface with OH heads of the first layer directed into the water phase and the opposite orientation for the second layer. The alignment of the polar OH groups at the interface stabilizes a charge separation of sodium and chloride ions when salt is introduced into the aqueous phase, producing an electrical double layer. Chloride ions aggregate …