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The Role of Interface Ions in the Control of Water Transport through a Carbon Nanotube

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journal contribution
posted on 07.10.2019, 13:39 by Yunzhen Zhao, Jingyi Chen, Decai Huang, Jiaye Su
Controlling the water transport toward a given direction is still challenging, particularly due to thermal fluctuations of water motion at the nanoscale. While most of the previous works focus on the symmetric hydrophobic membrane systems, the role of the membrane in affecting the water transport remains largely unexplored. In this work, by using extensive molecular dynamics simulations, we find an interesting electropumping phenomenon, that is, the flowing counterions on an asymmetric hydrophobic–hydrophilic membrane can significantly drive the single-file water transport through a carbon nanotube, suggesting a nanometer water pump in a highly controllable fashion. The ion–water coupling motion in electric fields on the charged surface provides an indirect driving force for this pumping phenomenon. The water dynamics and thermal dynamics demonstrate a unique behavior with the change in electric fields, surface charge density, and even charge species. Particularly, due to the ion flux bifurcation for the positive and negative surfaces, the water dynamics such as the water flow, flux, and translocation time also exhibit similar asymmetry. Surprisingly, the positive surface charge induces an abnormal three-peak dipole distribution for the confined water and subsequent high flipping frequency. This can be attributed to the competition between the surface charge and interface water orientation on it. Our results indicate a new strategy to pump water through a nanochannel, making use of the counterion flowing on an asymmetric charged membrane, which are promising for future studies.