Molecular dynamics studies on separation of CO2/CH4 by the ionic liquids encapsulated ZIF-8

doi:10.1016/j.memsci.2021.120117

CAS OpenIR

	Molecular dynamics studies on separation of CO2/CH4 by the ionic liquids encapsulated ZIF-8
	Yu, Tianhao 1,2; Cai, Qiong 1; Lian, Guoping 1; Liu, Lei 2,3
	2022-02-15
Source Publication	JOURNAL OF MEMBRANE SCIENCE
ISSN	0376-7388
Volume	644 Pages:7
Abstract	The 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.
Keyword	Metal-organic frameworks Ionic liquids Molecular dynamics simulations CO(2 )separation
DOI	10.1016/j.memsci.2021.120117
Language	英语
WOS Keyword	METAL-ORGANIC FRAMEWORKS ; CO2 CAPTURE ; CARBON-DIOXIDE ; FORCE-FIELD ; MEMBRANE CONTACTOR ; IGCC PLANT ; DIFFUSION ; FLEXIBILITY ; ADSORPTION ; CHALLENGES
WOS Research Area	Engineering ; Polymer Science
WOS Subject	Engineering, Chemical ; Polymer Science
WOS ID	WOS:000788563300002
Publisher	ELSEVIER
Citation statistics
Document Type	期刊论文
Identifier	http://ir.ipe.ac.cn/handle/122111/53116
Collection	中国科学院过程工程研究所
Corresponding Author	Cai, Qiong; Liu, Lei
Affiliation	1.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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