CAS OpenIR
Developing a Coarse-Grained Model for 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids
Tong, Jiahuan1,2,3; Guo, Yandong3; Huo, Feng2; Xie, Xiaodong2,3; He, Hongyan2; von Solms, Nicolas1; Liang, Xiaodong1; Zhang, Suojiang2
2018-11-07
Source PublicationINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
ISSN0888-5885
Volume57Issue:44Pages:15206-15215
Abstract

Because of the sluggish dynamic and complex electrostatic potential networks of ionic liquids, establishing a reasonable and efficient coarse-grained model with enough simulation time is very important for a large system. In this work, novel coarse-grained models of 1-n-alkyl-3-methylimidazolium chloride [C(n)mim][Cl] (n = 4, 6, 8) have been developed from the united atom model of ionic liquids. There are two mapping strategies for the ionic liquids coarse graining, one is that the imidazolium cations ([C(n)mim](+) (4, 6, 8)) and Cl- anion are represented as single coarse-grained bead as an ionic model. The other is a pair of ionic liquids mapped to one bead as a molecular model. It was found that both of the coarse-grained models could give a good description of structures and thermodynamic properties for ionic liquids. Moreover, because of the reducing freedom of a coarse-grained model a correction of the results as a united atom force field was established for self-diffusion coefficients which could be reproduced effectively. Notably, the ionic model improves the calculation efficiency up to 9.5 times compared with united atom force field under the same simulation conditions because the electrostatic potentials in the ionic model are highly important for coarse-grained model for ionic liquids. In summary, the coarse-grained models could provide a theoretical basis for large-scale ionic liquids systems.

DOI10.1021/acs.iecr.8b03665
Language英语
WOS KeywordMartini Force-field ; Molecular-dynamics Simulation ; Restricted Primitive Model ; Room-temperature ; Water ; Behavior ; Electrolytes ; Proteins ; Size ; Co2
Funding ProjectNational Key R&D Program of China[2017YFB0603301] ; National Natural Science Foundation of China[21606232] ; National Natural Science Foundation of China[21878295] ; National Natural Science Foundation of China[21506014] ; Key Research Program of Frontier Sciences, CAS[QYZDB-SSW-SLH022] ; Natural Science Foundation of Liaoning Province of China[201602003] ; Educational Commission of Liaoning Province of China[2016006]
WOS Research AreaEngineering
WOS SubjectEngineering, Chemical
Funding OrganizationNational Key R&D Program of China ; National Natural Science Foundation of China ; Key Research Program of Frontier Sciences, CAS ; Natural Science Foundation of Liaoning Province of China ; Educational Commission of Liaoning Province of China
WOS IDWOS:000449888200034
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/26617
Collection中国科学院过程工程研究所
Corresponding AuthorGuo, Yandong; Huo, Feng
Affiliation1.Tech Univ Denmark, Dept Chem & Biochem Engn, DK-2800 Lyngby, Denmark
2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn, Beijing 100190, Peoples R China
3.Bohai Univ, Coll Math & Phys, Jinzhou 121013, Peoples R China
Recommended Citation
GB/T 7714
Tong, Jiahuan,Guo, Yandong,Huo, Feng,et al. Developing a Coarse-Grained Model for 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2018,57(44):15206-15215.
APA Tong, Jiahuan.,Guo, Yandong.,Huo, Feng.,Xie, Xiaodong.,He, Hongyan.,...&Zhang, Suojiang.(2018).Developing a Coarse-Grained Model for 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,57(44),15206-15215.
MLA Tong, Jiahuan,et al."Developing a Coarse-Grained Model for 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 57.44(2018):15206-15215.
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