title: Adsorption and diffusion of molecular nitrogen in single wall carbon nanotubes.
abstract: Using molecular simulation, the adsorption and self-diffusion of diatomic nitrogen molecules inside a single wall carbon nanotube have been studied over a range of nanotube diameters (8.61-15.66 A) and loadings at temperatures of 100 and 298 K. Nitrogen adsorption energy is found to increase as the nanotube diameter is reduced toward the molecular diameter of nitrogen. A discrete organization of the nitrogen into adsorbed layers is observed at high loadings that follows a regular progression determined primarily by geometric considerations. The formation of an adsorbate core at the center of the nanotube is found to increase the self-diffusion of nitrogen. A "wormlike" phase is found for the adsorbed nitrogen in the (15, 0) carbon nanotube at high loadings and at 100 K.
authors.affiliation: Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716, USA.
authors.forename: Gaurav
authors.initials: G
authors.lastname: Arora
authors.forename: Norman J
authors.initials: NJ
authors.lastname: Wagner
authors.forename: Stanley I
authors.initials: SI
authors.lastname: Sandler
mesh_terms: D000327:Adsorption; D004058:Diffusion; D037742:Nanotubes, Carbon / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D037742:Nanotubes, Carbon; D009584:Nitrogen