title: Blockage of Water Flow in Carbon Nanotubes by Ions Due to Interactions between Cations and Aromatic Rings.
abstract: 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.
authors.affiliation: Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China.|University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Jian
authors.initials: J
authors.lastname: Liu
authors.affiliation: Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China.
authors.forename: Guosheng
authors.initials: G
authors.lastname: Shi
authors.affiliation: Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China.|University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Pan
authors.initials: P
authors.lastname: Guo
authors.affiliation: Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China.|University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Jinrong
authors.initials: J
authors.lastname: Yang
authors.affiliation: Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China.
authors.forename: Haiping
authors.initials: H
authors.lastname: Fang