Journal
PHYSICAL REVIEW LETTERS
Volume 115, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.115.164502
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Funding
- National Natural Science Foundation of China [11290164, 11404361]
- National Basic Research Program of China (973 Program) [2012CB932400]
- Shanghai Natural Science Foundation of China [13ZR1447900]
- Key Research Program of Chinese Academy of Sciences [KJZD-EW-M03]
- Deepcomp7000 and ScGrid of Supercomputing Center
- Computer Network Information Center of Chinese Academy of Sciences
- Shanghai Supercomputer Center of China
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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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