A molecular dynamics simulation of air adsorption in single‐walled carbon nanotube bundles

Abstract

Abstract The physisorption of air in single‐walled carbon nanotubes (SWNTs) is studied employing molecular dynamics. The effect of the nanotube diameter in the gas adsorption capacity of SWNT bundles has been investigated using (10,0), (15,0), and (20,0) SWNTs finding an increasing load capacity. The O 2 :N 2 ratio in the nanotube bundles is analyzed in detail as well, comparing it to that in the gaseous bulk. The air contained in the carbon nanostructures has a larger content in O 2 than the bulk air, thus providing a possible application of carbon nanotubes as molecular filters. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008