Effect of small amount of water on the dynamics properties and microstructures of ionic liquids
文献类型:期刊论文
作者 | Zhou, Jing1,2,3; Liu, Xiaomin3; Zhang, Suojiang3; Zhang, Xiangping3; Yu, Guangren1,2 |
刊名 | AICHE JOURNAL
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出版日期 | 2017-06-01 |
卷号 | 63期号:6页码:2248-2256 |
关键词 | Ionic Liquids Water Viscosities Microstructures Molecule Dynamics Simulation |
ISSN号 | 0001-1541 |
DOI | 10.1002/aic.15594 |
文献子类 | Article |
英文摘要 | 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 |
WOS关键词 | 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 |
语种 | 英语 |
WOS记录号 | WOS:000400658400039 |
资助机构 | 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) |
源URL | [http://ir.ipe.ac.cn/handle/122111/22821] ![]() |
专题 | 过程工程研究所_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. |
入库方式: OAI收割
来源:过程工程研究所
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