Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes

doi:10.1039/c9cp00137a

	Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes
	Xu, Yinxiang 1,2,3; Zhang, Yujia 3,4; Wang, Steven 5; Xu, Junbo 3; Yang, Chao 1,3,4
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2019-03-07
卷号	21 期号:9 页码:5170-5177
ISSN号	1463-9076
DOI	10.1039/c9cp00137a
英文摘要	Achieving ultrahigh selectivity for separating paraffin/olefin mixtures with physical and chemical similarity, especially for halohydrocarbons, is a long-standing challenge in high-purity polymer production. We explored three H-saturated nanoporous graphene (NG) membranes with appropriate pore geometries that can achieve the complete exclusion of 1-chloropropane (C3H7Cl) from C3H5Cl during molecular dynamics simulations. Inferred from thermodynamics calculations, C3H5Cl has a lower energy barrier of penetration than C3H7Cl and the NG membranes show preferential adsorption to C3H5Cl, which facilitate the penetration of C3H5Cl through the pores. The conformational energy analysis of the two molecules shows that C3H5Cl has a lower energy penalty to twist to the molecular conformation that nanopores preferred than C3H7Cl, which mainly determines the ultrahigh selectivity for C3H5Cl. We anticipate that the conformation-induced mechanism outlined here can provide a reference to separate paraffin/olefin mixtures with distinctly different conformational energy profiles.
资助项目	National Key R&D Program of China[2016YFB0301702] ; National Natural Science Foundation of China[21490584] ; National Natural Science Foundation of China[91534105] ; National Natural Science Foundation of China[51808362] ; National Natural Science Foundation of China[21878298] ; Key Research Program of Frontier Sciences of CAS[QYZDJ-SSW-JSC030] ; Key Research Program of Provincial Science and Technology Department in Sichuan[2017SZ0167]
WOS关键词	METAL-ORGANIC FRAMEWORK ; CO2/N-2 SEPARATION ; POROUS GRAPHENE ; CO2 ; ADSORPTION ; MEMBRANES ; CH4 ; PERFORMANCE ; MECHANISMS ; TRANSPORT
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000461722700045
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 ; Key Research Program of Provincial Science and Technology Department in Sichuan
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/28296]
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.Sichuan Univ Sci & Engn, Coll Mech Engn, Zigong 643000, Sichuan, Peoples R China 3.Chinese Acad Sci, Inst Proc Engn, CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100190, Peoples R China 5.Newcastle Univ, Sch Engn, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England
推荐引用方式 GB/T 7714	Xu, Yinxiang,Zhang, Yujia,Wang, Steven,et al. Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(9):5170-5177.
APA	Xu, Yinxiang,Zhang, Yujia,Wang, Steven,Xu, Junbo,&Yang, Chao.(2019).Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(9),5170-5177.
MLA	Xu, Yinxiang,et al."Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.9(2019):5170-5177.