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Effects of Surface Trapping and Contact Ion Pairing on Ion Transport in Nanopores

Li, Zhongwu, Qiu, Yinghua, Zhang, Yan, Yue, Min, Chen, Yunfei
Journal of physical chemistry 2019 v.123 no.24 pp. 15314-15322
anions, cations, chlorides, desalination, molecular dynamics, nanopores, porosity, seawater, simulation models, sodium
Ion transport in highly confined space is important to various applications, such as biosensing and seawater desalination with nanopores. All-atom molecular dynamics simulations are conducted to investigate the transport of Na⁺ and Cl– ions through nanopores with the diameter below 6 nm. It is found that the formation of the contact ion pair plays a critical role in reducing the ion mobility inside a nanopore without surface charges. The mobility for both cations and anions decreases with the reduced pore size because it is easier to form the contact ion pairs inside the neutral nanopore with a smaller diameter. Inside a charged nanopore, besides the contact ion pair formation, the surface charges also play a significant role in reducing the counterion mobility through surface trapping. It is uncovered that the mobility of Na⁺ ions increases first and then decreases with the surface charge density, while Cl– ions have the opposite trend. A modified first-passage time model is proposed to take into account the ion pair formation and the trapped ions inside a nanopore, which provides a clear picture in describing ion transport through a nanopore.