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Molecular level understanding of CO2 capture in ionic liquid/polyimide composite membrane

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Abstract

Ionic liquid (IL)/polyimide (PI) composite membranes demonstrate promise for use in CO2 separation applications. However, few studies have focused on the microscopic mechanism of CO2 in these composite systems, which is important information for designing new membranes. In this work, a series of systems of CO2 in 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide composited with 4,4-(hexafluoroisopropylidene) diphthalic anhydride (6FDA)-based PI, 6FDA-2,3,5,6-tetramethyl-1,4-phenylene-diamine, at different IL concentrations were investigated by all-atom molecular dynamics simulation. The formation of IL regions in PI was found, and the IL regions gradually became continuous channels with increasing IL concentrations. The analysis of the radial distribution functions and hydrogen bond numbers demonstrated that PI had a stronger interaction with cations than anions. However, the hydrogen bonds among PI chains were destroyed by the addition of IL, which was favorable for transporting CO2. Furthermore, the self-diffusion coefficient and free energy barrier suggested that the diffusion coefficient of CO2 decreased with increasing IL concentrations up to 35 wt-% due to the decrease of the fractional free volume of the composite membrane. However, the CO2 self-diffusion coefficients increased when the IL contents were higher than 35 wt-%, which was attributed to the formation of continuous IL domain that benefitted the transportation of CO2.

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Acknowledgements

This work was supported by the National Key R&D Program of China (Grant No. 2018YFB0605802), the National Natural Science Foundation of China (Grant Nos. 51674234, 21978293, U1704251), “Transformational Technologies for Clean Energy and Demonstration”, Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDA 21030500), NSFC-NRCT joint project (Grant No. 51661145012), and CAS Pioneer Hundred Talents Program.

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Authors and Affiliations

  1. Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, China

    Linlin You, Yanjing He, Feng Huo, Shaojuan Zeng, Chunshan Li, Xiangping Zhang & Xiaochun Zhang

  2. College of Mathematics and Physics, Bohai University, Jinzhou, 121013, China

    Linlin You, Yandong Guo & Yanjing He

  3. School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049, China

    Xiangping Zhang

  4. Zhengzhou Institute of Emerging Industrial Technology, Zhengzhou, 450001, China

    Xiangping Zhang

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  1. Linlin You
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Correspondence to Yandong Guo or Xiaochun Zhang.

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You, L., Guo, Y., He, Y. et al. Molecular level understanding of CO2 capture in ionic liquid/polyimide composite membrane. Front. Chem. Sci. Eng. 16, 141–151 (2022). https://doi.org/10.1007/s11705-020-2009-7

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