Knowledge Management System Of Institute of process engineering,CAS
| Molecular level understanding of CO2 capture in ionic liquid/polyimide composite membrane | |
| You, Linlin1,2; Guo, Yandong2; He, Yanjing1,2; Huo, Feng1; Zeng, Shaojuan1; Li, Chunshan1; Zhang, Xiangping1,3,4; Zhang, Xiaochun1 | |
| 2021-01-21 | |
| Source Publication | FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING
 |
| ISSN | 2095-0179 |
| Pages | 11 |
| 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. |
| Keyword | carbon dioxide ionic liquid 6FDA-TeMPD composite membrane molecular dynamics simulation |
| DOI | 10.1007/s11705-020-2009-7 |
| Language | 英语 |
| Funding Project | National Key R&D Program of China[2018YFB0605802] ; National Natural Science Foundation of China[51674234] ; National Natural Science Foundation of China[21978293] ; National Natural Science Foundation of China[U1704251] ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences[XDA 21030500] ; NSFC-NRCT joint project[51661145012] ; CAS Pioneer Hundred Talents Program |
| WOS Research Area | Engineering |
| WOS Subject | Engineering, Chemical |
| Funding Organization | National Key R&D Program of China ; National Natural Science Foundation of China ; "Transformational Technologies for Clean Energy and Demonstration", Strategic Priority Research Program of the Chinese Academy of Sciences ; NSFC-NRCT joint project ; CAS Pioneer Hundred Talents Program |
| WOS ID | WOS:000609347600002 |
| Publisher | SPRINGER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/43328 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Guo, Yandong; Zhang, Xiaochun |
| Affiliation | 1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn,CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China 2.Bohai Univ, Coll Math & Phys, Jinzhou 121013, Peoples R China 3.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China 4.Zhengzhou Inst Emerging Ind Technol, Zhengzhou 450001, Peoples R China |
| Recommended Citation GB/T 7714 | You, Linlin,Guo, Yandong,He, Yanjing,et al. Molecular level understanding of CO2 capture in ionic liquid/polyimide composite membrane[J]. FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING,2021:11. |
| APA | You, Linlin.,Guo, Yandong.,He, Yanjing.,Huo, Feng.,Zeng, Shaojuan.,...&Zhang, Xiaochun.(2021).Molecular level understanding of CO2 capture in ionic liquid/polyimide composite membrane.FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING,11. |
| MLA | You, Linlin,et al."Molecular level understanding of CO2 capture in ionic liquid/polyimide composite membrane".FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING (2021):11. |
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