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论文类型：期刊论文

发表时间：2011-12-01

发表刊物：MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

收录刊物：Scopus、SCIE、EI

卷号：19

期号：8

ISSN号：0965-0393

摘要：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, 300-500K 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.