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Separation of 1-Butene and 2-Butene Isomers via Nanoporous Graphene: A Molecular Simulation Study
Xu, Yinxiang1,3,4; Zhu, Huajian1; Wang, Min5; Xu, Junbo1; Yang, Chao1,2
2020-05-13
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume59Issue:19Pages:9215-9222
AbstractSelective separation of 1-C4H8 and 2-C4H8 isomers is of great importance and a daunting challenge in petrochemical industries because these isomers differ only by the position of the C=C double bond. Here, we proposed that an elliptical nanopore embedded in graphene with a minor diameter of similar to 3.4 A can be a promising candidate to separate 2-C4H8 from 1-C4H8 with ultrahigh selectivity. Inspired by chain structures, we designed a series of elongated pores by connecting several elliptical nanopores in series with one removed benzene ring overlapped. The molecular dynamics studies demonstrated that the elongation design greatly enhances the permeability of 2-C4H8 while maintaining the selectivity of 2-C4H8 over 1-C4H8 to a certain extent. The underlying mechanisms are related to the local size sieving and molecular conformations that the pore prefers. We anticipate our findings can guide the future design of more energyefficient and cost-effective membranes for isomer separation.
DOI10.1021/acs.iecr.0c00362
Language英语
WOS KeywordMEMBRANES ; CO2 ; ADSORPTION ; GAS ; CH4 ; 1ST-PRINCIPLE ; SELECTIVITY ; ETHYLENE ; N-2
Funding ProjectNational Key R&D Program of China[2016YFB0301702] ; National Natural Science Foundation of China[21878298] ; National Natural Science Foundation of China[51808362] ; National Natural Science Foundation of China[91934301] ; Key Research Program of Frontier Sciences of CAS[QYZDJ-SSW-JSC030] ; Youth Innovation Research Project of Science and Technology Department in Sichuan[2017TD0027] ; Innovative Research Platform of Sichuan Development and Reform Commission[2016-298]
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational Key R&D Program of China ; National Natural Science Foundation of China ; Key Research Program of Frontier Sciences of CAS ; Youth Innovation Research Project of Science and Technology Department in Sichuan ; Innovative Research Platform of Sichuan Development and Reform Commission
WOS IDWOS:000535251500031
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/40818
Collection中国科学院过程工程研究所
Corresponding AuthorXu, Junbo; Yang, Chao
Affiliation1.Chinese Acad Sci, CAS Key Lab Green Proc & Engn, Inst Proc Engn, Beijing 100190, Peoples R China
2.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China
3.Beihang Univ, Sch Space & Environm, Beijing 100191, Peoples R China
4.Sichuan Univ Sci & Engn, Coll Mech Engn, Zigong 643000, Sichuan, Peoples R China
5.Dynam Machinery Inst Inner Mongolia, Hohhot 010010, Peoples R China
Recommended Citation
GB/T 7714
Xu, Yinxiang,Zhu, Huajian,Wang, Min,et al. Separation of 1-Butene and 2-Butene Isomers via Nanoporous Graphene: A Molecular Simulation Study[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2020,59(19):9215-9222.
APA Xu, Yinxiang,Zhu, Huajian,Wang, Min,Xu, Junbo,&Yang, Chao.(2020).Separation of 1-Butene and 2-Butene Isomers via Nanoporous Graphene: A Molecular Simulation Study.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,59(19),9215-9222.
MLA Xu, Yinxiang,et al."Separation of 1-Butene and 2-Butene Isomers via Nanoporous Graphene: A Molecular Simulation Study".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 59.19(2020):9215-9222.
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