Temperature dependence and the effect of charge configuration on water permeation through modified carbon nanotubes: A simulation study

• The effect of different charge configured CNTs on the water permeation have been studied.
• The temperature dependence of the water permeation in CNT channels has been investigated.
• There is a unique permeation jump in the permeation which is related to the characteristic of each channel.
• The permeation jump occurs is related to the height of energy barrier for each channel.

We have investigated the water permeation through carbon nanotube (CNT) membranes as a model of peptide nanotube channels (PNCs). The effect of different charge configured CNTs which tailored based on some artificial ion channels on the water permeation through the channels have been studied. In addition, the temperature dependence of the permeation has been investigated. We have found that there is a jump in the permeation which is somehow related to the characteristics of each channel and the temperature of this permeation jump changes according to the channel configuration. Our investigation on the channels shows that the temperature at which the permeation jump occurs is related to the height of energy barrier, in such a way that the jump for the larger barrier happens at high temperature. So, in this regard, we could find the fundamental aspects for classifications of any channels using some order parameters such as permeation jump, energy barrier of the channel and hopping rate of water molecules into the channels.