Gas permeation through nanoporous single-walled carbon nanotubes: the confinement effect

Abstract

Abstract The gas permeation through nanoscale membranes like graphene has been extensively studied by experiments and empirical models. In contrast to planar membranes, the single-walled carbon nanotube has a natural confined hollow structure, which shall affect the gas permeation process. We perform molecular dynamics simulations to investigate the effect of the nanotube diameter on the gas permeation process. It is found that the permeance constant increases with the increase of the nanotube diameter, which can not be explained by existing empirical models. We generalize the three-state model to describe the diameter dependence for the permeance constant, which discloses a distinctive confinement-induced adsorption phenomenon for the gas molecule on the nanotube’s inner surface. This adsorption phenomenon effectively reduces the pressure of the bulk gas, leading to the decrease of the permeance constant. These results illustrate the importance of the adsorption within the confined space on the gas permeation process.