Knowledge Management System Of Institute of process engineering,CAS
| 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 Publication | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
 |
| ISSN | 0888-5885 |
| Volume | 58Issue:40Pages:18848-18854 |
| Abstract | The 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. |
| DOI | 10.1021/acs.iecr.9b02535 |
| Language | 英语 |
| WOS Keyword | INITIAL CONFIGURATIONS ; TRANSPORT-PROPERTIES ; LIFETIMES |
| Funding Project | National 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 Area | Engineering |
| WOS Subject | Engineering, Chemical |
| Funding Organization | National 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 ID | WOS:000490358300036 |
| Publisher | AMER CHEMICAL SOC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/31281 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Zhang, Suojiang |
| Affiliation | 1.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. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment