Flow structure of water in carbon nanotubes: Poiseuille type or plug-like?

Abstract

We have conducted molecular dynamics simulations of water flow in carbon nanotubes (CNTs) for (6,6) to (20,20) CNTs at a streaming velocity of 100 ms. The fluidized piston model (FPM) and the ice piston model (IPM) are employed to drive flow through the CNTs. The results show that the single-file water flow inside (6,6) CNT has a convex upward streaming velocity profile, whereas the velocity profiles in (10,10) to (20,20) CNTs are flat except near the tube wall. The flow structure of cylindrical water in the (8,8) CNT is intermediate between that for the (6,6) CNT and the larger CNTs. The flow parameters are found not to exhibit any dependence on streaming velocity at up to 300 ms in the (12,12) CNT. The hydrogen bond lifetimes of water flowing in CNTs tend to be longer than for the corresponding equilibrium states, and nonzero flow does not reduce the microscopic structure or structural robustness (hydrogen bond lifetime). Although the atomic density profile varies with tube diameter, reflecting the change in static microscopic structure of flow from single file to cylindrical, tube diameter does not induce a clear transition in streaming velocity, temperature, or hydrogen bond lifetime over this diameter range. The results suggest that water flow in CNTs of this size is more pluglike than Poiseuille type, although the flow structure does not strictly accord with either definition.