Control performance and biomembrane disturbance of carbon nanotube artificial water channels by nitrogen-doping

To establish ways to control the performance of artificial water channels is a big challenge. With molecular dynamics studies, we found that water flow inside the water channels of carbon nanotubes (CNTs) can be controlled by reducing or intensifying interaction energy between water molecules and the wall of the CNTs channel. A way of example toward this significant goal was demonstrated by the doping of nitrogen into the wall of CNTs. Different ratios of nitrogen doping result in different controllable water performance which is dominated mainly through a gradient of van der Waals forces created by the heteroatom doping in the wall of CNTs. Further results revealed that the nitrogen-doped CNT channels show less influence on the integrality of biomembrane than the pristine one, while the nitrogen-doped double-walled carbon nanotube exhibits fewer disturbances to the cellular membrane integrality than the nitrogen-doped single-walled carbon nanotube when interacting with biomembranes.