Water transport through carbon nanotubes with the radial breathing mode.

ABSTRACT

Molecular dynamics simulations are performed to investigate the water permeation across the single-walled carbon nanotube with the radial breathing mode (RBM) vibration. It is found that the RBM can play a significant role in breaking the hydrogen bonds of the water chain, accordingly increasing the net flux dramatically, and reducing drastically the average number of water molecules inside the tube with the frequency ranging from 5000 to 11 000 GHz, while far away from this frequency region the transport properties of water molecules are almost unaffected by the RBM. This phenomenon can be understood as the resonant response of the water molecule chain to the RBM. Our findings are expected to be helpful for the design of high-flux nanochannels and the understanding of biological activities, especially the water channelling.