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Influence of Microstructure and Interaction on Viscosity of Ionic Liquids
Zhang, Xiaochun; Huo, Feng; Liu, Xiaomin; Dong, Kun; He, Hongyan; Yao, Xiaoqian; Zhang, Suojiang
2015-04-08
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume54Issue:13Pages:3505-3514
Abstract

The high viscosity of ionic liquids (ILs) is one of the impediments to their application in industry. Understanding the relationship between structure and viscosity is a key issue for the directed design of ILs with low viscosity. In this work, the microstructures and interactions of three representative imidazolium-based ILs were studied by quantum chemistry calculations and molecular dynamics simulations to investigate the origin of different viscosities. An all-atom force field for difluorophosphate ([PO2F2]) anion was developed. The sandwich structures of hydrogen-bond networks were observed. A relationship between the number and energy of hydrogen bonds and the viscosity was proposed. The order of interaction energies is consistent with the trend of experimental viscosities. The simulation studies suggest that the hydrogen bonds and interaction energy play important roles in determining the viscosity of an IL.

KeywordMolecular-force Field Hybrid Density Functionals Dynamics Simulations Imidazolium Cation Hydrogen-bonds All-atom Salts Co2 Anions Separations
SubtypeArticle
Subject AreaEngineering
WOS HeadingsScience & Technology ; Technology
DOI10.1021/acs.iecr.5b00415
Indexed BySCI
Language英语
WOS KeywordMolecular-force Field ; Hybrid Density Functionals ; Dynamics Simulations ; Imidazolium Cation ; Hydrogen-bonds ; All-atom ; Salts ; Co2 ; Anions ; Separations
Funding ProjectNational High Technology Research and Development Program of China [2013AA06540201] ; National Natural Scientific Foundation of China [21106146, 91434111, 21276255] ; Beijing Natural Science Foundation [2142029]
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
WOS IDWOS:000352751900027
Citation statistics
Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13783
Collection研究所(批量导入)
Corresponding AuthorZhang, Suojiang
AffiliationChinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst, Key Lab Green Proc & Engn,Inst Proc Engn, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Xiaochun,Huo, Feng,Liu, Xiaomin,et al. Influence of Microstructure and Interaction on Viscosity of Ionic Liquids[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2015,54(13):3505-3514.
APA Zhang, Xiaochun.,Huo, Feng.,Liu, Xiaomin.,Dong, Kun.,He, Hongyan.,...&Zhang, Suojiang.(2015).Influence of Microstructure and Interaction on Viscosity of Ionic Liquids.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,54(13),3505-3514.
MLA Zhang, Xiaochun,et al."Influence of Microstructure and Interaction on Viscosity of Ionic Liquids".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 54.13(2015):3505-3514.
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