Microscopic Barrier Mechanism of Ion Transport through Liquid鈥揕iquid Interface

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• 作者：Nobuaki Kikkawa ; Lingjian Wang ; Akihiro Morita
• 刊名：Journal of the American Chemical Society
• 出版年：2015
• 出版时间：July 1, 2015
• 年：2015
• 卷：137
• 期：25
• 页码：8022-8025
• 全文大小：280K
• ISSN：1520-5126

文摘

Microscopic mechanism of ion transport through water鈥搊il 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.