Microscopic Barrier Mechanism of Ion Transport through Liquid-Liquid Interface
Nobuaki Kikkawa1, Lingjian Wang1, Akihiro Morita1,2
1†Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.
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.
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