阳离子与芳环相互作用对碳纳米管中水流动的影响。

IF 8.1 1区物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY

Physical review letters Pub Date : 2015-10-16 DOI:10.1103/PhysRevLett.115.164502

Jian Liu, Guosheng Shi, Pan Guo, Jinrong Yang, Haiping Fang

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引用次数: 87

摘要

结合经典分子动力学模拟和密度泛函理论计算，我们发现由于阳离子与碳纳米管中的芳香环相互作用，阳离子阻碍了水在窄(6,6)型碳纳米管(CNTs)中的流动。在宽碳纳米管中，这些相互作用将阳离子捕获在碳纳米管内部，在强电场下诱导离子转移的意外打开或关闭状态切换，这与实验结果一致。这些发现将有助于开发新的方法来促进水和离子在碳纳米管之间的传输。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Blockage of Water Flow in Carbon Nanotubes by Ions Due to Interactions between Cations and Aromatic Rings.

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.

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来源期刊

Physical review letters 物理-物理：综合

CiteScore

16.50

自引率

7.00%

发文量

2673

审稿时长

2.2 months

期刊介绍： Physical review letters(PRL)covers the full range of applied, fundamental, and interdisciplinary physics research topics: General physics, including statistical and quantum mechanics and quantum information Gravitation, astrophysics, and cosmology Elementary particles and fields Nuclear physics Atomic, molecular, and optical physics Nonlinear dynamics, fluid dynamics, and classical optics Plasma and beam physics Condensed matter and materials physics Polymers, soft matter, biological, climate and interdisciplinary physics, including networks