Modeling Ultrafast Transport of Water Clusters in Carbon Nanotubes

Abstract

Carbon nanotubes can be used as ultrafast liquid transporters for water purification and drug delivery applications. In this study, we mathematically model the interaction between water clusters and carbon nanotubes using a continuum approach with the Lennard-Jones potential. Since the structure of water clusters depends on the confining material, this paper models the cluster as a cylindrical column of water molecules located inside a carbon nanotube. By assuming the system of two concentric cylinders, we derive analytical expressions for the interaction energy and force, which are used to determine the mechanics and physical parameters that optimize water transport in the nanotubes. Additionally, we adopt Verlet algorithm to investigate the ultrahigh-speed dynamics of water clusters inside carbon nanotubes. For a given carbon nanotube, we find that the cluster’s length and the surface’s wettability are important factors in controlling the dynamics of water transport. Our findings here demonstrate the possibility of using carbon nanotubes as effective nanopumps in water purification and nanomedical devices.