Developing a Coarse-Grained Model for 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids
文献类型:期刊论文
作者 | Tong, Jiahuan1,2,3; Guo, Yandong3; Huo, Feng2; Xie, Xiaodong2,3; He, Hongyan2; von Solms, Nicolas1; Liang, Xiaodong1; Zhang, Suojiang2 |
刊名 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
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出版日期 | 2018-11-07 |
卷号 | 57期号:44页码:15206-15215 |
ISSN号 | 0888-5885 |
DOI | 10.1021/acs.iecr.8b03665 |
英文摘要 | 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. |
WOS关键词 | Martini Force-field ; Molecular-dynamics Simulation ; Restricted Primitive Model ; Room-temperature ; Water ; Behavior ; Electrolytes ; Proteins ; Size ; Co2 |
资助项目 | National 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研究方向 | Engineering |
语种 | 英语 |
WOS记录号 | WOS:000449888200034 |
出版者 | AMER CHEMICAL SOC |
资助机构 | National 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 |
源URL | [http://ir.ipe.ac.cn/handle/122111/26616] ![]() |
专题 | 中国科学院过程工程研究所 |
通讯作者 | Guo, Yandong; Huo, Feng |
作者单位 | 1.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 |
推荐引用方式 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. |
入库方式: OAI收割
来源:过程工程研究所
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