Insight into the Relationship between Viscosity and Hydrogen Bond of a Series of Imidazolium Ionic Liquids: A Molecular Dynamics and Density Functional Theory Study

doi:10.1021/acs.iecr.9b02535

	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, Kun 2,3; Liu, Lei 2; Liu, Xiaomin 1; Zhang, Xiaochun 2; Zhang, Suojiang 2
刊名	INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
	2019-10-09
卷号	58 期号:40 页码:18848-18854
ISSN号	0888-5885
DOI	10.1021/acs.iecr.9b02535
英文摘要	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.
资助项目	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关键词	INITIAL CONFIGURATIONS ; TRANSPORT-PROPERTIES ; LIFETIMES
WOS研究方向	Engineering
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000490358300036
资助机构	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
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/31280]
专题	中国科学院过程工程研究所
通讯作者	Zhang, Suojiang
作者单位	1.Qingdao Univ, Sch Chem & Chem Engn, Qingdao 266071, Shandong, Peoples R China 2.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 3.Univ Chinese Acad Sci, Sch Chem & Engn, Beijing 100049, Peoples R China
推荐引用方式 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.