Microscopic Barrier Mechanism of Ion Transport through Liquid-Liquid Interface.

ABSTRACT

Microscopic mechanism of ion transport through water-oil interface was investigated with molecular dynamics simulation. The formation/breaking of a water finger during the ion passage was explicitly formulated in the free energy surface. The calculated 2D free energy surface clearly revealed a hidden barrier of ion passage accompanied by the water finger. This barrier elucidates the retarded rate of interfacial ion transfer.