Insight into CO2/CH4 separation performance in ionic liquids/polymer membrane from molecular dynamics simulation
文献类型：期刊论文
| 作者 | Wang, Zhenlei2,3; Yan, Fang1,3; Bai, Lu3; Zhang, Xiangping3; Liu, Xiaomin2; Zhang, Xiaochun3 |
| 刊名 | Journal of Molecular Liquids
 |
| 出版日期 | 2022-07-01 |
| 卷号 | 357 |
| 关键词 | Crystallinity - Separation - Molecular dynamics - Solubility - Gas permeable membranes - Permeation - Fluorine compounds - Ionic liquids |
| ISSN号 | 1677322 |
| DOI | 10.1016/j.molliq.2022.119119 |
| 英文摘要 | Owing to the advantages of both ionic liquids (ILs) and polymer membranes, ILs/polymer hybrid membranes are becoming one of the research hotspots in the CO2 separation. However, the lack of molecular insight into the CO2 separation mechanism restricts the development of ILs/polymer hybrid membranes. Herein, the separation process of CO2/CH4 through the membrane composed by poly(vinylidene fluoride) (PVDF) with 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]) and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Bmim][NTf2]) were studied by molecular dynamics simulations. Structure analysis indicates that PVDF chains tend to aggregate on the surface with ILs being confined inside the membrane, but the ILs within the interfacial regions can dramatically weaken the crystallinity of PVDF and improve the flexibility of PVDF chains, thus benefiting the gas permeation and diffusion. In addition, the calculated results of the permeation selectivity, the solubility selectivity and the diffusion selectivity confirm that [Bmim][NTf2]/PVDF membrane shows better performance in CO2/CH4 separation than [Bmim][PF6]/PVDF membrane, and the solubility selectivity plays a dominant role. The high selectivity in the hybrid membranes is due to the stronger interaction between CO2 and ILs/PVDF compared to that for CH4. Detailed analysis on the CO2 transport process suggests that the driving force for CO2 penetrating onto the interface is about 鈭?.11 kJ路mol鈭?, and most of CO2 at the interface are nearly parallel to the membrane. Moreover, the selectivity of CO2/CH4 increases as the thickness of membranes decreases. 漏 2022 Elsevier B.V. |
| 学科主题 | Carbon Dioxide |
| 项目编号 | This work was supported by National Natural Science Foundation of China (21978293, 22178187), Natural Science Foundation of Shandong Province (ZR202102180830), Innovation Academy for Green Manufacture (IAGM2020C18) and the Taishan Scholars Program of Shandong Province (tsqn201909091). The authors sincerely appreciate Prof. Suojiang Zhang (IPE, CAS) for his careful academic guidance and great support. |
| 出版者 | Elsevier B.V. |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/61267]  |
| 作者单位 | 1.College of Mathematics Science, Bohai University, Liaoning, Jinzhou; 121013, China 2.College of Chemistry and Chemical Engineering, Qingdao University, Shandong, Qingdao; 266071, China 3.Innovation Academy for Green Manufacture, 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 |
| 推荐引用方式 GB/T 7714 | Wang, Zhenlei,Yan, Fang,Bai, Lu,et al. Insight into CO2/CH4 separation performance in ionic liquids/polymer membrane from molecular dynamics simulation[J]. Journal of Molecular Liquids,2022,357. |
| APA | Wang, Zhenlei,Yan, Fang,Bai, Lu,Zhang, Xiangping,Liu, Xiaomin,&Zhang, Xiaochun.(2022).Insight into CO2/CH4 separation performance in ionic liquids/polymer membrane from molecular dynamics simulation.Journal of Molecular Liquids,357. |
| MLA | Wang, Zhenlei,et al."Insight into CO2/CH4 separation performance in ionic liquids/polymer membrane from molecular dynamics simulation".Journal of Molecular Liquids 357(2022). |
入库方式： OAI收割
来源：过程工程研究所
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