Adsorption and Diffusion of Fluids in Defective Carbon Nanotubes: Insights from Molecular Simulations

Single-walled carbon nanotubes (SWNTs) have been shown from both simulations and experiments to have remarkably low resistance to gas and liquid transport. This has been attributed to the remarkably smooth interior surface of pristine SWNTs. However, real SWNTs are known to have various defects that depend on the synthesis method and procedure used to activate the SWNTs. In this paper, we study adsorption and transport properties of atomic and molecular fluids in SWNTs having vacancy point defects. We construct models of defective nanotubes that have either unrelaxed defects, where the overall structure of the SWNT is not changed, or reconstructed defects, where the bonding topology and therefore the shape of the SWNT is allowed to change. Furthermore, we include partial atomic charges on the SWNT carbon atoms due to the reconstructed defects. We consider adsorption and diffusion of Ar atoms and CO2 and H2O molecules as examples of a noble gas, a linear quadrupolar fluid, and a polar fluid. Adsorption iso...