CAS OpenIR  > 研究所(批量导入)
Rodlike Micelle Structure and Formation of Ionic liquid in Aqueous Solution by Molecular Simulation
Alternative TitleInd. Eng. Chem. Res.
Liu, Xiaomin1; Zhou, Guohui2; He, Hongyan1; Zhang, Xiaochun1; Wang, Jianji3; Zhang, Suojiang1
2015-02-11
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume54Issue: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.

KeywordChain-length Spatial Heterogeneity Force-field Dynamics Water Hexafluorophosphate Aggregation Mixtures Behavior Atom
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1021/ie503109z
URL查看原文
Indexed BySCI
Language英语
WOS KeywordCHAIN-LENGTH ; SPATIAL HETEROGENEITY ; FORCE-FIELD ; DYNAMICS ; WATER ; HEXAFLUOROPHOSPHATE ; AGGREGATION ; MIXTURES ; BEHAVIOR ; ATOM
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
WOS IDWOS:000349580300032
Citation statistics
Cited Times:16[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/11796
Collection研究所(批量导入)
Affiliation1.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.
Files in This Item:
File Name/Size DocType Version Access License
Rodlike Micelle Stru(4064KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu, Xiaomin]'s Articles
[Zhou, Guohui]'s Articles
[He, Hongyan]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu, Xiaomin]'s Articles
[Zhou, Guohui]'s Articles
[He, Hongyan]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu, Xiaomin]'s Articles
[Zhou, Guohui]'s Articles
[He, Hongyan]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.