%0 Journal Article
%A Tongan Yan
%A Dahuan Liu
%A Qingyuan Yang
%A Chongli Zhong
%T Screening and design of COF-based mixed-matrix membrane for CH4/N2 separation
%D 2022
%R 10.1016/j.cjche.2021.09.003
%J Chinese Journal of Chemical Engineering
%P 170-177
%V 42
%N 2
%X Membrane separation is a high-efficiency, energy-saving, and environment-friendly separation technology. Covalent organic framework (COF)-based mixed-matrix membranes (MMMs) have broad application prospects in gas separation and are expected to provide new solutions for coal-bed methane purification. Herein, a high-throughput screening method is used to calculate and evaluate COF-based MMMs for CH4/N2 separation. General design rules are proposed from thermodynamic and kinetic points of view using the computation-ready, experimental COFs. From our database containing 471,671 generated COFs, 5 COF membrane materials were screened with excellent membrane selectivities, which were then used as the filler of MMMs for separation performance evaluation. Among them, BAR-NAP-Benzene_CF3 combined with polydimethylsiloxane and styrene-b-butadiene-b-styrene show high CH4 permeability of 4.43×10-13 mol·m·s-1·Pa-1·m-2 and high CH4/N2 selectivity of 9.54, respectively. The obtained results may provide reasonable information for the design of COF-based membranes for the efficient separation of CH4/N2.
%U https://cjche.cip.com.cn/EN/10.1016/j.cjche.2021.09.003