CAS OpenIR
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 PublicationSEPARATION AND PURIFICATION TECHNOLOGY
ISSN1383-5866
Volume289Pages:11
AbstractIonic 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.
KeywordIonic liquids Graphene oxide

CO2/CH4 separation

Molecular dynamics simulation
DOI10.1016/j.seppur.2022.120736
Language英语
WOS KeywordGAS SEPARATION ; CO2 CAPTURE ; NANOPOROUS GRAPHENE ; FORCE-FIELD ; IMIDAZOLIUM ; TRANSPORT ; MEMBRANE ; SOLUBILITY ; ABSORPTION ; INSIGHTS
Funding ProjectNational 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 AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational 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 IDWOS:000780413100006
PublisherELSEVIER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/52655
Collection中国科学院过程工程研究所
Corresponding AuthorGuo, Yandong; Zhang, Xiaochun
Affiliation1.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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Yan, Fang]'s Articles
[Guo, Yandong]'s Articles
[Wang, Zhenlei]'s Articles
Baidu academic
Similar articles in Baidu academic
[Yan, Fang]'s Articles
[Guo, Yandong]'s Articles
[Wang, Zhenlei]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Yan, Fang]'s Articles
[Guo, Yandong]'s Articles
[Wang, Zhenlei]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.