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Molecular dynamics simulation of dual amino-functionalized imidazolium-based ionic liquids
Liu, Xiaomin1; Zhou, Guohui1,2; Zhang, Suojiang1; Yao, Xiaoqian1; Zhang, SJ
2009-10-15
Source PublicationFLUID PHASE EQUILIBRIA
ISSN0378-3812
Volume284Issue:1Pages:44-49
AbstractIn this work, the all-atom (AA) force fields were set up for three kinds of dual amino-functionalized imidazolium-based ionic liquids (ILs), composed by cations with different alkyl chain length and amino acid anion [Gly](-). The force field was based on our previous work and the default parameters were developed in this study. Molecular dynamics simulations were performed. Validation was carried out by comparing simulation densities with experimental data, and good agreement was obtained. Molar volume and heat capacity at constant pressure were predicted. Mean square displacements for these ILs were Computed and these ILs were proved to move very slowly. It may be caused by hydrogen-bonded network between ions and the terminal azyl. To depict the microscopic structures of the ILs, many types of radial distribution functions were investigated. It is interesting to find that not only the cation and anion, but also the anions themselves will form hydrogen bonds. (C) 2009 Elsevier B.V. All rights reserved.
KeywordMolecular Dynamics Simulations Dual Amino-functionalized Imidazolium-based Ionic Liquids
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
DOI10.1016/j.fluid.2009.06.004
Indexed BySCI
Language英语
WOS KeywordTEMPERATURE MOLTEN-SALTS ; FORCE-FIELD ; TRANSPORT-PROPERTIES ; CARBON-DIOXIDE ; CO2 ; WATER
WOS Research AreaThermodynamics ; Chemistry ; Engineering
WOS SubjectThermodynamics ; Chemistry, Physical ; Engineering, Chemical
WOS IDWOS:000269293500008
Citation statistics
Cited Times:14[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6564
Collection多相复杂系统国家重点实验室
Corresponding AuthorZhang, SJ
Affiliation1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China
2.Beijing Sunbridge SoftTech Ltd, Beijing 100083, Peoples R China
Recommended Citation
GB/T 7714
Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,et al. Molecular dynamics simulation of dual amino-functionalized imidazolium-based ionic liquids[J]. FLUID PHASE EQUILIBRIA,2009,284(1):44-49.
APA Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,Yao, Xiaoqian,&Zhang, SJ.(2009).Molecular dynamics simulation of dual amino-functionalized imidazolium-based ionic liquids.FLUID PHASE EQUILIBRIA,284(1),44-49.
MLA Liu, Xiaomin,et al."Molecular dynamics simulation of dual amino-functionalized imidazolium-based ionic liquids".FLUID PHASE EQUILIBRIA 284.1(2009):44-49.
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