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题名: Origin of heterogeneous dynamics in local molecular structures of ionic liquids
作者: Sha, ML; Liu, YS; Dong, HZ; Luo, FB; Jiang, FL; Tang, ZF; Zhu, GL; Wu, GZ
刊名: SOFT MATTER
出版日期: 2016
卷号: 12, 期号:43, 页码:8942-8949
DOI: 10.1039/c6sm01797e
通讯作者: Sha, ML (reprint author), Hefei Normal Univ, Dept Chem & Chem Engn, Hefei 230061, Peoples R China. ; Wu, GZ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, POB 800-204, Shanghai 201800, Peoples R China.
文章类型: 期刊论文
英文摘要: Room-temperature ionic liquids (ILs) are generally considered as structurally heterogeneous with inherent polar/apolar phase separation. However, even after a decade of research, local dynamics in the heterogeneous structures of ILs remain neglected. Such local dynamics may influence the ion transport of electrolytes, as well as the reaction rate of solvents. In this study, we performed molecular dynamics simulation to analyze the local dynamics for the structural heterogeneity of ILs. Calculations of the diffusion, reorientation, and association dynamics showed a distinct heterogeneous dynamics between the polar and apolar regions of ILs. Further studies demonstrated that such local dynamic differences originate from local structural heterogeneity. Different energy barriers determine a predominant fast reorientation dynamics in apolar regions and a locally vibrating behavior in polar regions. Additionally, we suggested a new jumping mechanism to clarify the dynamic heterogeneity of ions in the polar regions. The results will help determine the origin of the heterogeneous dynamics in IL local structures and provide a theoretical basis for tuning the dynamic properties of ILs used as electrolytes or reaction solvents.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000387988400016
ISSN号: 1744-683X
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/26591
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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