Separation of 1-Butene and 2-Butene Isomers via Nanoporous Graphene: A Molecular Simulation Study

doi:10.1021/acs.iecr.0c00362

	Separation of 1-Butene and 2-Butene Isomers via Nanoporous Graphene: A Molecular Simulation Study
	Xu, Yinxiang 1,3,5; Zhu, Huajian 3; Wang, Min 2; Xu, Junbo 3; Yang, Chao 3,4
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	2020-05-13
卷号	59 期号:19 页码:9215-9222
ISSN号	0888-5885
DOI	10.1021/acs.iecr.0c00362
英文摘要	Selective 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.
资助项目	National 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关键词	MEMBRANES ; CO2 ; ADSORPTION ; GAS ; CH4 ; 1ST-PRINCIPLE ; SELECTIVITY ; ETHYLENE ; N-2
WOS研究方向	Engineering
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000535251500031
资助机构	National 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
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/40817]
专题	中国科学院过程工程研究所
通讯作者	Xu, Junbo; Yang, Chao
作者单位	1.Beihang Univ, Sch Space & Environm, Beijing 100191, Peoples R China 2.Dynam Machinery Inst Inner Mongolia, Hohhot 010010, Peoples R China 3.Chinese Acad Sci, CAS Key Lab Green Proc & Engn, Inst Proc Engn, Beijing 100190, Peoples R China 4.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China 5.Sichuan Univ Sci & Engn, Coll Mech Engn, Zigong 643000, Sichuan, Peoples R China
推荐引用方式 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.