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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
发表期刊AICHE JOURNAL
ISSN0001-1541
卷号63期号:6页码:2248-2256
摘要

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

关键词Ionic Liquids Water Viscosities Microstructures Molecule Dynamics Simulation
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1002/aic.15594
收录类别SCI
语种英语
关键词[WOS]Unilamellar 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研究方向Engineering
WOS类目Engineering, Chemical
项目资助者National 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记录号WOS:000400658400039
引用统计
被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/22821
专题多相复杂系统国家重点实验室
作者单位1.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
推荐引用方式
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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