中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 过程工程研究所
  3. 中国科学院过程工程研究所
Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes

文献类型：期刊论文

作者Xu, Yinxiang1,2,3; Zhang, Yujia3,4; Wang, Steven5; Xu, Junbo3; Yang, Chao1,3,4
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2019-03-07
卷号21期号:9页码:5170-5177
ISSN号1463-9076
DOI10.1039/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.
WOS关键词METAL-ORGANIC FRAMEWORK ; CO2/N-2 SEPARATION ; POROUS GRAPHENE ; CO2 ; ADSORPTION ; MEMBRANES ; CH4 ; PERFORMANCE ; MECHANISMS ; TRANSPORT
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研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000461722700045
出版者ROYAL SOC CHEMISTRY
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
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.

入库方式： OAI收割

来源：过程工程研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。