Knowledge Management System Of Institute of process engineering,CAS
| Efficient separation of CO2/CH4 by ionic liquids confined in graphene oxide: A molecular dynamics simulation | |
| Yan, Fang1,2; Guo, Yandong1; Wang, Zhenlei2,3; Zhao, Linlin1,2; Zhang, Xiaochun2 | |
| 2022-05-15 | |
| Source Publication | SEPARATION AND PURIFICATION TECHNOLOGY
 |
| ISSN | 1383-5866 |
| Volume | 289Pages:11 |
| Abstract | Ionic liquids (ILs)/graphene oxide (GO) membranes have been regarded as a prospective alternative in CO2 separation. However, the correlation between the microstructure of ILs/GO and CO2 separation performance is unclear. In this work, the dynamic properties and interactions for CO2/CH4 in 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]), 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF4]) and 1butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Bmim][TF2N]) confined between two GO sheets with different layer spacings were studied using molecular dynamics simulation. The number density and angular orientation of cations suggest that there is a dense cation adsorption layer near GO with the imidazole rings and alkyl side chains mostly paralleled to GO surface. The strong interaction of GO-cations weakens the interaction of cations-anions, facilitating the adsorption of CO2. The overlapping distribution regions of the number density of CO2/CH4 with the cations and anions reveal that CO2/CH4 mainly distribute around the ILs area of the ILs/GO membrane, which improves the gas selectivity. The RDFs results of CO2/CH4-ILs indicate that the confined ILs/GO system is more favorable for capturing gases than bulk ILs. The stronger interaction of CO2- anions/cations and the faster diffusion of CO2 than CH4 reflect the high solubility selectivity and diffusion selectivity for CO2/CH4 in ILs/GO membrane. In addition, it was found that decreasing the layer spacing would increase the solubility selectivity, but could decrease the diffusion selectivity. However, solubility selectivity plays a dominant role, thus 2 nm is the optimal layer spacing. Furthermore, the low viscosity ILs were found to be beneficial to improve the diffusion selectivity. Finally, [Bmim][TF2N]/GO membrane is predicted to possess superior CO2/CH4 separation performance than [Bmim][PF6]/GO and [Bmim][BF4]/GO membranes. |
| Keyword | Ionic liquids
Graphene oxide
CO2/CH4 separation Molecular dynamics simulation |
| DOI | 10.1016/j.seppur.2022.120736 |
| Language | 英语 |
| WOS Keyword | GAS SEPARATION ; CO2 CAPTURE ; NANOPOROUS GRAPHENE ; FORCE-FIELD ; IMIDAZOLIUM ; TRANSPORT ; MEMBRANE ; SOLUBILITY ; ABSORPTION ; INSIGHTS |
| Funding Project | National Natural Science Foundation of China[21978293] ; National Natural Science Foundation of China[22078024] ; Innovation Academy for Green Manufacture[IAGM2020C18] ; LiaoNing Revitalization Talents Program[XLYC2007175] ; National Natural Science Foundation of Liaoning Province of China[2021MS316] ; Educational Commission of Liaoning Province of China[LQ2020001] |
| WOS Research Area | Engineering |
| WOS Subject | Engineering, Chemical |
| Funding Organization | National Natural Science Foundation of China ; Innovation Academy for Green Manufacture ; LiaoNing Revitalization Talents Program ; National Natural Science Foundation of Liaoning Province of China ; Educational Commission of Liaoning Province of China |
| WOS ID | WOS:000780413100006 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/52655 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Guo, Yandong; Zhang, Xiaochun |
| Affiliation | 1.Bohai Univ, Coll Math Sci, Jinzhou 121013, Liaoning, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Innovat Acad Green Manufacture,State Key Lab Mult, Beijing Key Lab Ion Liquids Clean Proc,CAS Key La, Beijing 100190, Peoples R China 3.Qingdao Univ, Coll Chem & Chem Engn, Qingdao 266071, Shandong, Peoples R China |
| Recommended Citation GB/T 7714 | Yan, Fang,Guo, Yandong,Wang, Zhenlei,et al. Efficient separation of CO2/CH4 by ionic liquids confined in graphene oxide: A molecular dynamics simulation[J]. SEPARATION AND PURIFICATION TECHNOLOGY,2022,289:11. |
| APA | Yan, Fang,Guo, Yandong,Wang, Zhenlei,Zhao, Linlin,&Zhang, Xiaochun.(2022).Efficient separation of CO2/CH4 by ionic liquids confined in graphene oxide: A molecular dynamics simulation.SEPARATION AND PURIFICATION TECHNOLOGY,289,11. |
| MLA | Yan, Fang,et al."Efficient separation of CO2/CH4 by ionic liquids confined in graphene oxide: A molecular dynamics simulation".SEPARATION AND PURIFICATION TECHNOLOGY 289(2022):11. |
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