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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 Publication | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| ISSN | 1463-9076 |
| Volume | 21Issue:9Pages:5170-5177 |
| Abstract | 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. |
| DOI | 10.1039/c9cp00137a |
| Language | 英语 |
| WOS Keyword | METAL-ORGANIC FRAMEWORK ; CO2/N-2 SEPARATION ; POROUS GRAPHENE ; CO2 ; ADSORPTION ; MEMBRANES ; CH4 ; PERFORMANCE ; MECHANISMS ; TRANSPORT |
| Funding Project | 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 Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Organization | 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 |
| WOS ID | WOS:000461722700045 |
| Publisher | ROYAL SOC CHEMISTRY |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/28296 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Xu, Junbo; Yang, Chao |
| Affiliation | 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 |
| 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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