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Effect of small amount of water on the dynamics properties and microstructures of ionic liquids
Zhou, Jing1,2,3; Liu, Xiaomin3; Zhang, Suojiang3; Zhang, Xiangping3; Yu, Guangren1,2
2017-06-01
Source PublicationAICHE JOURNAL
ISSN0001-1541
Volume63Issue:6Pages:2248-2256
Abstract

A series of systems of 1-butyl-3-methylimidazolium acetate ([Bmim][Ac]), 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF4]), and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Bmim][Tf2N]) with a small amount of water were simulated. Viscosities of systems were obtained by nonequilibrium molecule dynamics simulation and the results show that the viscosities change in different ways: for [Bmim][BF4] and [Bmim][Tf2N], viscosities decrease rapidly in the first stage, and then decrease slowly with the increase of water content. But for [Bmim][Ac], the viscosities increase first and then decrease. The unique phenomenon of [Bmim][Ac] can be attributed to the formation of chain-like structure of anion center dot center dot center dot water center dot center dot center dot anion center dot center dot center dot. Hydrogen bond (HB) interaction between ion pairs is weakened, but the number of HB between water and anions increases with increase of water content. Besides, the microstructures of water in ionic liquids-water systems were compared and found that the distribution of water is more concentrated in [Bmim][Tf2N]-H2O system, while it is isotropy in [Bmim][Ac]-H2O system. (c) 2016 American Institute of Chemical Engineers AIChE J, 63: 2248-2256, 2017

KeywordIonic Liquids Water Viscosities Microstructures Molecule Dynamics Simulation
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1002/aic.15594
Indexed BySCI
Language英语
WOS KeywordUnilamellar Vesicle Formation ; Particle Mesh Ewald ; Refined Force-field ; Molecular-dynamics ; Aqueous-solutions ; 1-butyl-3-methylimidazolium Tetrafluoroborate ; Physicochemical Properties ; Microscopic Structure ; Aggregation Behavior ; Transport-properties
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational Natural Science Foundation of China(91434111 ; National Natural Science Fund for Distinguished Young Scholars(21425625) ; National Key Projects for Fundamental Research and Development of China(2016YFB0600903) ; Center for Mesoscience, Institute of Process Engineering, Chinese Academy of Sciences(COM2015A003) ; Fundamental Research Funds for the Central Universities(YS1401) ; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund ; 91434203)
WOS IDWOS:000400658400039
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/22821
Collection多相复杂系统国家重点实验室
Affiliation1.Beijing Univ Chem Technol, Beijing Key Lab Membrane Sci & Technol, Beijing 100029, Peoples R China
2.Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China
3.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zhou, Jing,Liu, Xiaomin,Zhang, Suojiang,et al. Effect of small amount of water on the dynamics properties and microstructures of ionic liquids[J]. AICHE JOURNAL,2017,63(6):2248-2256.
APA Zhou, Jing,Liu, Xiaomin,Zhang, Suojiang,Zhang, Xiangping,&Yu, Guangren.(2017).Effect of small amount of water on the dynamics properties and microstructures of ionic liquids.AICHE JOURNAL,63(6),2248-2256.
MLA Zhou, Jing,et al."Effect of small amount of water on the dynamics properties and microstructures of ionic liquids".AICHE JOURNAL 63.6(2017):2248-2256.
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