Flow through deformed carbon nanotubes predicted by rigid and flexible water models

Abstract: In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The results demonstrated a non-uniform dependence of the flow on the tube deformation and the flexibility imposed on the water molecules, leading to an unexpected increase in the flow in some cases. The effects of tube diameter and pressure gradient are investigated to explain the abnormal flow behavior with different degrees of structural deformation.