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Viscosity calculation of 1-ethyl-3-methyl-imidazolium chloride ionic liquids based on three-body potential hydrogen bond model
Jiang, Kun1,2; Liu, Xiaomin1,3; Huo, Feng1; Dong, Kun1; Zhang, Xiaochun1; Yao, Xiaoqian1
2018-12-01
Source PublicationJOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
Volume271Pages:550-556
Abstract

In this study, we have developed an all-atom force field with three-body hydrogen bond model for 1-ethyl-3-methyl-imidazolium chloride ([Emim][Cl], predicted the experimental dynamic viscosity successfully and calculated the relationship between dynamic properties and ion pair (IP) structures relaxation time. The partial atom charges and parameters of Lennard-Jones and hydrogen bond model are derived from ab initio molecular dynamic (AIMD) simulations. The strategy is that charges are fitted by AIMD structures and parameters are adjusted to make structure consistent between molecular dynamic (MD) and AIMD. The dynamic viscosities were calculated by Green-Kubo (GK) relation and were in excellent agreement with experiments results. Structure of ionic liquids was studied by using several distribution functions and IP time response was calculated. The calculated IP lifetime was found in linear correlation with viscosity and self-dynamic coefficient. (C) 2018 Elsevier B.V. All rights reserved.

KeywordIonic Liquid Viscosity Hydrogen Bond Molecule Dynamics Simulation
DOI10.1016/j.molliq.2018.09.035
Language英语
WOS KeywordMolecular-dynamics Simulations ; Atom Force-field ; Transport-properties ; 1-ethyl-3-methylimidazolium Chloride ; Initial Configurations ; Thermal-stability ; Shear Viscosity ; Equilibrium ; Water ; Nonequilibrium
Funding ProjectNational Science Fund for Excellent Young Scholars[21722610] ; National Natural Science Foundation of China[91534116] ; National Natural Science Foundation of China[51674234] ; National Natural Science Foundation of China[21606232] ; National Natural Science Foundation of China[21776281] ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems, IPE, CAS[COM2015A003] ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems, IPE, CAS[MPCS-2015-A-05]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Science Fund for Excellent Young Scholars ; National Natural Science Foundation of China ; Open Research Fund of State Key Laboratory of Multiphase Complex Systems, IPE, CAS
WOS IDWOS:000454381600063
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/27645
Collection中国科学院过程工程研究所
Corresponding AuthorLiu, Xiaomin
Affiliation1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst, Inst Proc Engn,Key Lab Green Proc & Engn, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Coll 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, Xiaomin,Huo, Feng,et al. Viscosity calculation of 1-ethyl-3-methyl-imidazolium chloride ionic liquids based on three-body potential hydrogen bond model[J]. JOURNAL OF MOLECULAR LIQUIDS,2018,271:550-556.
APA Jiang, Kun,Liu, Xiaomin,Huo, Feng,Dong, Kun,Zhang, Xiaochun,&Yao, Xiaoqian.(2018).Viscosity calculation of 1-ethyl-3-methyl-imidazolium chloride ionic liquids based on three-body potential hydrogen bond model.JOURNAL OF MOLECULAR LIQUIDS,271,550-556.
MLA Jiang, Kun,et al."Viscosity calculation of 1-ethyl-3-methyl-imidazolium chloride ionic liquids based on three-body potential hydrogen bond model".JOURNAL OF MOLECULAR LIQUIDS 271(2018):550-556.
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