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Molecular simulation of imidazolium amino acid-based ionic liquids
Liu, Xiaomin1; Zhou, Guohui2; Zhang, Suojiang1; Wu, Guangwen3; Zhang, SJ
2010
Source PublicationMOLECULAR SIMULATION
ISSN0892-7022
Volume36Issue:14Pages:1123-1130
AbstractA series of 1-alkyl-3-methylimidazolium amino acid ionic liquids (ILs) [Cnmim][Gly] were studied by molecular simulations based on the all-atom force field. Volume expansivity and heat capacities for [C2mim][Gly] were calculated for validating the force field. Site-to-site and centre-of-mass radial distribution functions were investigated to depict the microscopic structures. It is interesting to find that one [Gly]- anion could catch more than two imidazolium rings, and they may arrange approximately parallel to each other. Moreover, aggregation of the alkyl chains was observed in the ILs with alkyl side chains longer than or equal to C4.
KeywordMolecular Dynamics Simulation Amino Acid Ionic Liquid
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1080/08927022.2010.497923
Indexed BySCI
Language英语
WOS KeywordFORCE-FIELD ; MOLTEN-SALTS ; DYNAMICS ; CO2 ; MIXTURES ; SYSTEMS
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000285199400002
Citation statistics
Cited Times:21[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6252
Collection多相复杂系统国家重点实验室
Corresponding AuthorZhang, SJ
Affiliation1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
2.Beijing Salien Machine Facil Ltd, Beijing 100083, Peoples R China
3.Swinburne Univ Technol, Ctr Mol Simulat, Hawthorn, Vic 3122, Australia
Recommended Citation
GB/T 7714
Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,et al. Molecular simulation of imidazolium amino acid-based ionic liquids[J]. MOLECULAR SIMULATION,2010,36(14):1123-1130.
APA Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,Wu, Guangwen,&Zhang, SJ.(2010).Molecular simulation of imidazolium amino acid-based ionic liquids.MOLECULAR SIMULATION,36(14),1123-1130.
MLA Liu, Xiaomin,et al."Molecular simulation of imidazolium amino acid-based ionic liquids".MOLECULAR SIMULATION 36.14(2010):1123-1130.
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