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Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes
Xu, Yinxiang1,2,3; Zhang, Yujia3,4; Wang, Steven5; Xu, Junbo3; Yang, Chao1,3,4
2019-03-07
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume21Issue:9Pages:5170-5177
AbstractAchieving 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.
DOI10.1039/c9cp00137a
Language英语
WOS KeywordMETAL-ORGANIC FRAMEWORK ; CO2/N-2 SEPARATION ; POROUS GRAPHENE ; CO2 ; ADSORPTION ; MEMBRANES ; CH4 ; PERFORMANCE ; MECHANISMS ; TRANSPORT
Funding ProjectNational 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 Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational 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
WOS IDWOS:000461722700045
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/28296
Collection中国科学院过程工程研究所
Corresponding AuthorXu, Junbo; Yang, Chao
Affiliation1.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
Recommended Citation
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.
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