Viscosity calculation of 1-ethyl-3-methyl-imidazolium chloride ionic liquids based on three-body potential hydrogen bond model
文献类型:期刊论文
作者 | Jiang, Kun1,2; Liu, Xiaomin1,3; Huo, Feng1; Dong, Kun1; Zhang, Xiaochun1; Yao, Xiaoqian1 |
刊名 | JOURNAL OF MOLECULAR LIQUIDS
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出版日期 | 2018-12-01 |
卷号 | 271页码:550-556 |
关键词 | Ionic Liquid Viscosity Hydrogen Bond Molecule Dynamics Simulation |
ISSN号 | 0167-7322 |
DOI | 10.1016/j.molliq.2018.09.035 |
英文摘要 | 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. |
WOS关键词 | Molecular-dynamics Simulations ; Atom Force-field ; Transport-properties ; 1-ethyl-3-methylimidazolium Chloride ; Initial Configurations ; Thermal-stability ; Shear Viscosity ; Equilibrium ; Water ; Nonequilibrium |
资助项目 | National 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研究方向 | Chemistry ; Physics |
语种 | 英语 |
WOS记录号 | WOS:000454381600063 |
出版者 | ELSEVIER SCIENCE BV |
资助机构 | National 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 |
源URL | [http://ir.ipe.ac.cn/handle/122111/27644] ![]() |
专题 | 中国科学院过程工程研究所 |
通讯作者 | Liu, Xiaomin |
作者单位 | 1.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 |
推荐引用方式 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. |
入库方式: OAI收割
来源:过程工程研究所
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