中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
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
DOI10.1016/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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