Influence of liquid environment and bounding wall structure on fluid flow through carbon nanotubes

• Equilibrium structures of polar and nonpolar fluids in CNTs.
• Trajectories of fluid particles flowing through CNTs.
• Influence of liquid environments.
• Influence of defects of the walls.

Flows of different fluids through single-walled carbon nanotubes (SWCNTs) with boundary walls having the perfect and defective graphene structures have been investigated by means of molecular dynamics (MD) simulations. It has been shown that the boundary wall structure has a very strong influence on not only an average fluid flow rate but also on shapes of trajectories of individual fluid atoms (molecules) and fluid centres of mass. The fluid flows through SWCNTs surrounded by different liquid environments have been also simulated and an influence of these environments on the average fluid flow rates have been studied. It has been revealed a strong dependence of the average fluid flow rate on a molecular polarity of fluids flowing through SWCNTs and those surrounding the tubes. It has been shown that, for multi-walled carbon nanotubes (MWCNTs), an effect of liquid environment on the fluid flow can be significantly suppressed.