Gating of a water nanochannel driven by dipolar molecules.

X W Meng, Y Wang, Y J Zhao, J P Huang

Index: J. Phys. Chem. B 115(16) , 4768-73, (2011)

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Abstract

On the basis of molecular dynamics simulations, we investigate water permeation across a single-walled carbon nanotube (SWCNT) under the influence of four symmetrical half-rings, each having six LiF dipolar molecules. The flux remains almost fixed as the separation, R, between the rings and SWCNT is larger than 1.562 nm, but decreases significantly as 0.944 nm < R < 1.562 nm, and reaches zero as R < 0.944 nm. This nanochannel shows an excellent on-off gate that is both effectively resistant to dipole noises and sensitive to available signals. The finite element method reveals that the electrostatic field generated by LiF molecules plays a unique role in achieving the gating of the water SWCNT. Each water molecule tends to stay at the most stable state by moving to the location with the highest field strength in order to maintain its lowest electric energy. These findings may have biological implications because membrane water nanochannels made up of proteins accompanied with co-ions and counterions (due to ionization) share a similar single-file water chain inside the SWCNT with dipoles. The Appendix shows a possible link between the model system and a membrane water nanochannel with co-ions and counterions. Furthermore, our observations may have significance for the design of SWCNT-based nanoscale devices with dipolar molecules.