Based on molecular dynamics simulations for the transport of pure nitrogen (N_2), oxygen (O_2) 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 N_2 in the mixture on gas separation are investigated. Considering the tradeoff between the permeability and the purity of O_2, the results show that a large gas pressure, 300-500 K of gas temperature and a low component ratio of N 2 in the N 2-O_2 mixture can be advantageous to the efficiency of gas separation. The purity of O_2 can be kept higher than 80% when the component ratio of N_2 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.
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