Reassessing molecular sieving by kinked carbon nanotubes

Based on molecular dynamics simulations for the transport of pure nitrogen (N2), oxygen (O2) and their mixture in kinked single-walled carbon nanotubes (SWCNTs), molecular sieving by the kinked model of SWCNTs is presented. The influences of gas pressure, temperature and the component ratio of N2 in the mixture on gas separation are investigated. Considering the tradeoff between the permeability and the purity of O2, the results show that a large gas pressure, 300–500 K of gas temperature and a low component ratio of N2 in the N2–O2 mixture can be advantageous to the efficiency of gas separation. The purity of O2 can be kept higher than 80% when the component ratio of N2 is lower than 3/4, which will be advantageous to the design of multi-level gas separation mechanisms. The findings may provide theoretical references for the design and manufacture of molecular sieving devices in engineering applications.