Screening and design of COF-based mixed-matrix membrane for CH4/N2 separation |
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Authors: | Tongan Yan Dahuan Liu Qingyuan Yang Chongli Zhong |
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Affiliation: | 1. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China;2. State Key Laboratory of Separation Membranes and Membrane Processes, Tiangong University, Tianjin 300387, China |
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Abstract: | 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. |
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Keywords: | Covalent organic frameworks Methane Molecular simulations Mixed-matrix membrane Nitrogen Separation |
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