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Molecular dynamics studies on separation of CO2/CH4 by the ionic liquids encapsulated ZIF-8
Yu, Tianhao1,2; Cai, Qiong1; Lian, Guoping1; Liu, Lei2,3
2022-02-15
Source PublicationJOURNAL OF MEMBRANE SCIENCE
ISSN0376-7388
Volume644Pages:7
AbstractThe utilisation of ZIF-8 membrane with encapsulated ionic liquids (IL@ZIF-8 composite membrane) has been demonstrated as one of the most efficient approaches for CO2/CH4 separation. However, compared to pure ZIF-8 membrane, the mechanisms behind the CO2/CH4 selectivity enhancement caused by the encapsulation of ILs still remain indistinct. Here, molecular dynamics (MD) simulations have been performed to investigate the separation and diffusion of gas molecules in the IL@ZIF-8. The simulated results show that the selectivity enhancement is because the adsorbed CO2/CH4 ratio has been increased when ILs are encapsulated into ZIF-8. Detailed analysis indicates that the diffusion of CO2/CH4 molecules follows three different pathways of the hexagonal microstructure of IL@ZIF-8 composite, of which the route to the nearest composite cells (route I) has the highest possibility, and gives the smallest mean diffusion displacement. Lastly, the effect of CO2/CH4 & nbsp;ratio in the initial gas mixture has been explored, and we found that CO2/CH4 selectivity is related to the concentration of CO2, where three regions with different slopes have been classified.
KeywordMetal-organic frameworks Ionic liquids Molecular dynamics simulations CO(2 )separation
DOI10.1016/j.memsci.2021.120117
Language英语
WOS KeywordMETAL-ORGANIC FRAMEWORKS ; CO2 CAPTURE ; CARBON-DIOXIDE ; FORCE-FIELD ; MEMBRANE CONTACTOR ; IGCC PLANT ; DIFFUSION ; FLEXIBILITY ; ADSORPTION ; CHALLENGES
WOS Research AreaEngineering ; Polymer Science
WOS SubjectEngineering, Chemical ; Polymer Science
WOS IDWOS:000788563300002
PublisherELSEVIER
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Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/53116
Collection中国科学院过程工程研究所
Corresponding AuthorCai, Qiong; Liu, Lei
Affiliation1.Univ Surrey, Dept Chem Proc Engn, Guildford GU2 7XH, Surrey, England
2.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100049, Peoples R China
3.Wuhan Text Univ, Sch Chem & Chem Engn, Wuhan 430200, Peoples R China
Recommended Citation
GB/T 7714
Yu, Tianhao,Cai, Qiong,Lian, Guoping,et al. Molecular dynamics studies on separation of CO2/CH4 by the ionic liquids encapsulated ZIF-8[J]. JOURNAL OF MEMBRANE SCIENCE,2022,644:7.
APA Yu, Tianhao,Cai, Qiong,Lian, Guoping,&Liu, Lei.(2022).Molecular dynamics studies on separation of CO2/CH4 by the ionic liquids encapsulated ZIF-8.JOURNAL OF MEMBRANE SCIENCE,644,7.
MLA Yu, Tianhao,et al."Molecular dynamics studies on separation of CO2/CH4 by the ionic liquids encapsulated ZIF-8".JOURNAL OF MEMBRANE SCIENCE 644(2022):7.
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