Molecular level understanding of CO<sub>2</sub> capture in ionic liquid/polyimide composite membrane

doi:10.1007/s11705-020-2009-7

Front. Chem. Sci. Eng.

2022, Vol. 16

Issue (2) : 141-151 https://doi.org/10.1007/s11705-020-2009-7

RESEARCH ARTICLE

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

Linlin You^1,², Yandong Guo²(

), Yanjing He^1,², Feng Huo¹, Shaojuan Zeng¹, Chunshan Li¹, Xiangping Zhang^1,^3,⁴, Xiaochun Zhang¹(

)

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
². College of Mathematics and Physics, Bohai University, Jinzhou 121013, China
³. School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing 100049, China
⁴. Zhengzhou Institute of Emerging Industrial Technology, Zhengzhou 450001, China

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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.

Keywords carbon dioxide ionic liquid 6FDA-TeMPD composite membrane molecular dynamics simulation

Corresponding Author(s): Yandong Guo,Xiaochun Zhang

Just Accepted Date: 27 November 2020 Online First Date: 22 January 2021 Issue Date: 10 January 2022

Cite this article:

Linlin You,Yandong Guo,Yanjing He, et al. Molecular level understanding of CO₂ capture in ionic liquid/polyimide composite membrane[J]. Front. Chem. Sci. Eng., 2022, 16(2): 141-151.

URL:

https://academic.hep.com.cn/fcse/EN/10.1007/s11705-020-2009-7
https://academic.hep.com.cn/fcse/EN/Y2022/V16/I2/141

Fig.1 Chemical structures of (a) [BMIM]⁺, (b) [Tf₂N]^–, (c) the 6FDA-TeMPD monomer and (d) the PI chain composed of 8 monomers of 6FDA-TeMPD. Color code: H atoms, white; C atoms, cyan; N atoms, blue; S atoms, yellow; O atoms, red; F atoms, pink.

Tab.1 Simulated IL/PI systems

Fig.2 Snapshots of IL/PI systems at different concentrations: (a) 10 wt-%, (b) 20 wt-%, (c) 30 wt-%, (d) 35 wt-%, (e) 40 wt-% and (f) 50 wt-%. The white and red represent PI and IL, respectively.

Fig.3 (a) Center-of-mass RDFs of cation-anion and site-site RDFs for (b) the H5 atoms in cations and O atoms in PI; (c) the H5 atoms in cations and F1 atoms in PI; (d) the O1 atoms in anions and H atoms in PI at different IL concentrations.

Fig.4 Coordination numbers of the H5 atoms in [BMIM]⁺ around O atoms in PI at different IL concentrations.

Fig.5 Hydrogen bond numbers of PI-PI, PI-cations and PI-anions at different IL concentrations.

Fig.6 FFVs of the IL/PI composite systems at different IL concentrations.

Fig.7 Interaction energies of (a) PI-CO₂ and (b) IL-CO₂ at different IL concentrations.

Fig.8 Site-site RDFs of (a) PI-CO₂ and (b) IL-CO₂ at 50 wt-% IL.

Fig.9 Three-dimensional probable distribution of the O atoms of PI (blue), C atoms of CO₂ (white), and N atoms of anions (green) around the cations in IL/PI composite systems at (a) 20 wt-% IL with average densities of 2.0, 2.0 and 10.0, respectively, (b) 35 wt-% IL with average densities of 2.0, 2.0 and 7.0, respectively, and (c) 50 wt-% IL with average densities of 2.2, 2.0 and 5.0, respectively.

Fig.10 Self-diffusion coefficients of the (a) cations and anions of IL and (b) CO₂ in the IL/PI composite systems at different IL concentrations.

Fig.11 PMF values of CO₂ in the [BMIM][Tf₂N]/PI composite systems at different IL concentrations.

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