Asymmetry of the water flux induced by the deformation of a nanotube.

The behavior of nano-confined water is expected to be fundamentally different from the behavior of bulk water. At the nanoscale, it is still unclear whether water flows more easily along the convergent direction or the divergent one, and whether a hourglass shape is more convenient than a funnel shape for water molecules to pass through a nanotube. Here, we present an approach to explore these questions by changing the deformation position of a carbon nanotube. The results of our molecular dynamics simulation indicate that the water flux through the nanotube changes significantly when the deformation position moves away from the middle region of the tube. Different from the macroscopic level, we find water flux asymmetry (water flows more easily along the convergent direction than along the divergent one), which plays a key role in a nano water pump driven by a ratchet-like mechanism. We explore the mechanism and calculate the water flux by means of the Fokker-Planck equation and find that our theoretical results are well consistent with the simulation results. Furthermore, the simulation results demonstrate that the effect of deformation location on the water flux will be reduced when the diameter of the nanochannel increases. These findings are helpful for devising water transporters or filters based on carbon nanotubes and understanding the molecular mechanism of biological channels. [ABSTRACT FROM AUTHOR]