Screening and design of COF-based mixed-matrix membrane for CH4/N2 separation

doi:10.1016/j.cjche.2021.09.003

Abstract

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.

Key words: Covalent organic frameworks, Methane, Molecular simulations, Mixed-matrix membrane, Nitrogen, Separation

摘要： 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.

关键词: Covalent organic frameworks, Methane, Molecular simulations, Mixed-matrix membrane, Nitrogen, Separation

Tongan Yan, Dahuan Liu, Qingyuan Yang, Chongli Zhong. Screening and design of COF-based mixed-matrix membrane for CH₄/N₂ separation[J]. Chinese Journal of Chemical Engineering, 2022, 42(2): 170-177.

Tongan Yan, Dahuan Liu, Qingyuan Yang, Chongli Zhong. Screening and design of COF-based mixed-matrix membrane for CH₄/N₂ separation[J]. 中国化学工程学报, 2022, 42(2): 170-177.

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Screening and design of COF-based mixed-matrix membrane for CH₄/N₂ separation

Screening and design of COF-based mixed-matrix membrane for CH₄/N₂ separation

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