Molecular Sieving Using Single Wall Carbon Nanotubes

By using molecular dynamics and grand canonical Monte Carlo simulations, we find that a nanotube with a constriction results in high transport resistance to nitrogen while allowing oxygen to pass at a much higher rate even though these gases have very similar sizes and energetics. This provides an understanding of the reported high permeation rates of oxygen relative to nitrogen in nanoporous carbon membranes and a basis for designing nanotubes with constrictions using available technologies for membrane-based separations.