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Rodlike Micelle Structure and Formation of Ionic liquid in Aqueous Solution by Molecular Simulation | |
Alternative Title | Ind. Eng. Chem. Res. |
Liu, Xiaomin1; Zhou, Guohui2; He, Hongyan1; Zhang, Xiaochun1; Wang, Jianji3; Zhang, Suojiang1 | |
2015-02-11 | |
Source Publication | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
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ISSN | 0888-5885 |
Volume | 54Issue:5Pages:1681-1688 |
Abstract | Ionic liquids (ILs) have been used in an enormous number of chemical and biological processes. In recent years, self-assembly of ILs into the micelles has attracted much attention and proved to be the key feature in interpreting many physical phenomena and have influence on fluids transport. Micelles or aggregates are mostly reported to be quasi-spherical objects with the alkyl tails forming the core and the imidazolium headgroups exposed to water. In this work, the formation and structure of rodlike micelle in [C(12)mim]Br aqueous solution was studied by molecular dynamics simulations based on the united-atom force field. Several separate simulations were performed using both liquid droplet and random-like starting conditions, and self-assembly of cations into the rodlike micelle was observed, which is consistent with the TEM result. A more detailed analysis and comparison between the solution and neat IL using radial distribution functions demonstrate the influencing factors of the micelles, the structure, and interaction between ions and water. Besides, the intermolecular energy and hydrogen-bond number and pattern were also analyzed to further reveal the nature of the micelles. ;Ionic liquids (ILs) have been used in an enormous number of chemical and biological processes. In recent years, self-assembly of ILs into the micelles has attracted much attention and proved to be the key feature in interpreting many physical phenomena and have influence on fluids transport. Micelles or aggregates are mostly reported to be quasi-spherical objects with the alkyl tails forming the core and the imidazolium headgroups exposed to water. In this work, the formation and structure of rodlike micelle in [C(12)mim]Br aqueous solution was studied by molecular dynamics simulations based on the united-atom force field. Several separate simulations were performed using both liquid droplet and random-like starting conditions, and self-assembly of cations into the rodlike micelle was observed, which is consistent with the TEM result. A more detailed analysis and comparison between the solution and neat IL using radial distribution functions demonstrate the influencing factors of the micelles, the structure, and interaction between ions and water. Besides, the intermolecular energy and hydrogen-bond number and pattern were also analyzed to further reveal the nature of the micelles. |
Keyword | Chain-length Spatial Heterogeneity Force-field Dynamics Water Hexafluorophosphate Aggregation Mixtures Behavior Atom |
Subtype | Article |
WOS Headings | Science & Technology ; Technology |
DOI | 10.1021/ie503109z |
URL | 查看原文 |
Indexed By | SCI |
Language | 英语 |
WOS Keyword | CHAIN-LENGTH ; SPATIAL HETEROGENEITY ; FORCE-FIELD ; DYNAMICS ; WATER ; HEXAFLUOROPHOSPHATE ; AGGREGATION ; MIXTURES ; BEHAVIOR ; ATOM |
WOS Research Area | Engineering |
WOS Subject | Engineering, Chemical |
WOS ID | WOS:000349580300032 |
Citation statistics | |
Document Type | 期刊论文 |
Identifier | http://ir.ipe.ac.cn/handle/122111/11796 |
Collection | 研究所(批量导入) |
Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc,Key Lab Gr, Beijing 100190, Peoples R China 2.Beijing Salien Co, Beijing 100083, Peoples R China 3.Henan Normal Univ, Sch Chem & Environm Sci, Minist Educ, Key Lab Green Chem Media & React, Xinxiang 453007, Henan, Peoples R China |
Recommended Citation GB/T 7714 | Liu, Xiaomin,Zhou, Guohui,He, Hongyan,et al. Rodlike Micelle Structure and Formation of Ionic liquid in Aqueous Solution by Molecular Simulation[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2015,54(5):1681-1688. |
APA | Liu, Xiaomin,Zhou, Guohui,He, Hongyan,Zhang, Xiaochun,Wang, Jianji,&Zhang, Suojiang.(2015).Rodlike Micelle Structure and Formation of Ionic liquid in Aqueous Solution by Molecular Simulation.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,54(5),1681-1688. |
MLA | Liu, Xiaomin,et al."Rodlike Micelle Structure and Formation of Ionic liquid in Aqueous Solution by Molecular Simulation".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 54.5(2015):1681-1688. |
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Rodlike Micelle Stru(4064KB) | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | Application Full Text |
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