Kinetic mechanism for water in vibrating carbon nanotubes

Abstract

Recent simulations revealed that, when an atom in a single-wall carbon nanotube was artificially driven to oscillate radially with the two ends of the nanotube fixed, water transport became highly unusual at some oscillation frequencies. Here we systematically investigate the underlying mechanism for such effects through a series of simulations and detailed analysis. We find that the pattern and magnitude for the vibration of the nanotube are sensitive to the driving frequency but largely independent of the presence of water. At certain resonance frequencies, some carbon atoms of the nanotube oscillate at much larger amplitudes than does the driving atom. Furthermore, a strongly vibrating nanotube tends to have a much-reduced water occupancy, which is mainly due to the heating effect rather than the induced deformation. Indeed, the water molecules inside the nanotube can be significantly heated and gain large kinetic energies due to the collisions with the vibrating carbon atoms. Consequently, the kinetic rate of water exchange through the nanotube could be enhanced even when the water occupancy is low. Our findings here may help understanding the physical mechanisms of similar nanodevices.