离子通过液-液界面的微观屏障机制。
Microscopic Barrier Mechanism of Ion Transport through Liquid-Liquid Interface.
机构信息
†Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.
‡Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8520, Japan.
出版信息
J Am Chem Soc. 2015 Jul 1;137(25):8022-5. doi: 10.1021/jacs.5b04375. Epub 2015 Jun 23.
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.
采用分子动力学模拟研究了离子通过油水界面的微观传输机制。在自由能表面上明确了离子通道过程中形成/断裂水指的过程。计算得到的二维自由能表面清晰地揭示了伴随水指的离子通道的隐藏势垒。该势垒阐明了界面离子传递的滞后速率。
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