Separation of 1-Butene and 2-Butene Isomers via Nanoporous Graphene: A Molecular Simulation Study
文献类型：期刊论文
| 作者 | Xu, Yinxiang2,3,5; Zhu, Huajian5; Wang, Min1; Xu, Junbo5; Yang, Chao4,5 |
| 刊名 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
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| 出版日期 | 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. |
| WOS关键词 | MEMBRANES ; CO2 ; ADSORPTION ; GAS ; CH4 ; 1ST-PRINCIPLE ; SELECTIVITY ; ETHYLENE ; N-2 |
| 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研究方向 | Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000535251500031 |
| 出版者 | AMER CHEMICAL SOC |
| 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 |
| 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.Dynam Machinery Inst Inner Mongolia, Hohhot 010010, Peoples R China 2.Sichuan Univ Sci & Engn, Coll Mech Engn, Zigong 643000, Sichuan, Peoples R China 3.Beihang Univ, Sch Space & Environm, Beijing 100191, Peoples R China 4.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China 5.Chinese Acad Sci, CAS Key Lab Green Proc & Engn, Inst Proc Engn, Beijing 100190, 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. |
入库方式： OAI收割
来源：过程工程研究所
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