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Insight into the Relationship between Viscosity and Hydrogen Bond of a Series of Imidazolium Ionic Liquids: A Molecular Dynamics and Density Functional Theory Study
Jiang, Kun1,2; Liu, Lei1; Liu, Xiaomin3; Zhang, Xiaochun1; Zhang, Suojiang1
2019-10-09
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume58Issue:40Pages:18848-18854
AbstractThe viscosity of ionic liquids (ILs) is an important factor for their industrial applications, which determines mass transfer efficiency. In this work, the relationship between molecular structures and viscosity for three imidazolium-based ILs is investigated by molecular dynamics simulations and density functional theory. The shear viscosity was calculated by using periodic perturbation method, and accurate viscosities are obtained with less than 13% errors as compared to experimental values. Radial distribution functions and space distribution functions reveal that viscosities are correlated strongly to the local structures of ion pairs. Especially, the local aggregation of anions in certain sites of cations prevents movements of the ion pairs, which increase the viscosities of ILs. DFT calculations were further performed to analyze the effects of hydrogen bonds on the viscosities. The results show that asymmetrically distributed interaction sites lead to the high viscosities, which could be used as a rule of thumb for the future design of ILs with target viscosity.
DOI10.1021/acs.iecr.9b02535
Language英语
WOS KeywordINITIAL CONFIGURATIONS ; TRANSPORT-PROPERTIES ; LIFETIMES
Funding ProjectNational Key R&D Program of China[2018YFB0605801] ; National Key R&D Program of China[2017YFA0206803] ; National Science Fund for Excellent Young Scholars[21722610] ; National Natural Scientific Foundation of China[51674234] ; Major Program of National Natural Science Foundation of China[21890762] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC011]
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational Key R&D Program of China ; National Science Fund for Excellent Young Scholars ; National Natural Scientific Foundation of China ; Major Program of National Natural Science Foundation of China ; Key Research Program of Frontier Sciences, CAS
WOS IDWOS:000490358300036
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/31281
Collection中国科学院过程工程研究所
Corresponding AuthorZhang, Suojiang
Affiliation1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Key Lab Green Proc & Engn, State Key Lab Multiphase Complex Syst,Inst Proc E, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Chem & Engn, Beijing 100049, Peoples R China
3.Qingdao Univ, Sch Chem & Chem Engn, Qingdao 266071, Shandong, Peoples R China
Recommended Citation
GB/T 7714
Jiang, Kun,Liu, Lei,Liu, Xiaomin,et al. Insight into the Relationship between Viscosity and Hydrogen Bond of a Series of Imidazolium Ionic Liquids: A Molecular Dynamics and Density Functional Theory Study[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2019,58(40):18848-18854.
APA Jiang, Kun,Liu, Lei,Liu, Xiaomin,Zhang, Xiaochun,&Zhang, Suojiang.(2019).Insight into the Relationship between Viscosity and Hydrogen Bond of a Series of Imidazolium Ionic Liquids: A Molecular Dynamics and Density Functional Theory Study.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,58(40),18848-18854.
MLA Jiang, Kun,et al."Insight into the Relationship between Viscosity and Hydrogen Bond of a Series of Imidazolium Ionic Liquids: A Molecular Dynamics and Density Functional Theory Study".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 58.40(2019):18848-18854.
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