Self diffusion and wetting transition of fluids in carbon nanotubes

Carbon Nanotubes (CNTs) have been shown to be promising for use in fluid filtration and purification processes, as an alternative to commonly practiced polymer based membranes. Recently, it has been shown from the Molecular Dynamics (MD) simulations that the CNTs can be used as a viable alternative of polymer based membranes due to its feasibility to transport the very high flux compared to polymer based membranes. Now, the question naturally arises, what is the reason for fast fluid transport through the nanopores of CNTs of specific diameter. Diffusion of fluids can be used as a signature of transport through nanochannels and MD simulations can be effectively used to calculate the diffusion of fluids. Hence, the present study is aimed at performing the MD simulations to investigate the wetting transition and the diffusivity of polar and non-polar fluids in nanochannels of varied diameters of CNTs.