Blockage of Water Flow in Carbon Nanotubes by Ions Due to Interactions between Cations and Aromatic Rings
Blockage of Water Flow in Carbon Nanotubes by Ions Due to Interactions between Cations and Aromatic Rings
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由于阳离子与芳环之间的相互作用，离子对碳纳米管中的水流造成阻塞
DOI：
10.1103/physrevlett.115.164502
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发表时间：
2015-10-16
影响因子：
8.6
通讯作者：
Fang, Haiping
中科院分区：
文献类型：
--
作者：
Liu, Jian;Shi, Guosheng;Fang, Haiping
结合经典分子动力学模拟和密度泛函理论计算，我们发现阳离子会阻碍水通过狭窄的（6,6）型碳纳米管（CNT）流动，这是因为阳离子与碳纳米管中的芳香环之间存在相互作用。在较宽的碳纳米管中，这些相互作用将阳离子捕获在碳纳米管内部，在强电场下引发离子传输出现意想不到的开放或关闭状态转换，这与实验结果一致。这些发现将有助于开发促进水和离子跨碳纳米管传输的新方法。
Combining classical molecular dynamics simulations and density functional theory calculations, we find that cations block water flow through narrow (6,6)-type carbon nanotubes (CNTs) because of interactions between cations and aromatic rings in CNTs. In wide CNTs, these interactions trap the cations in the interior of the CNT, inducing unexpected open or closed state switching of ion transfer under a strong electric field, which is consistent with experiments. These findings will help to develop new methods to facilitate water and ion transport across CNTs.