CAS OpenIR  > 中科院上海应用物理研究所2011-2018年
Origin of heterogeneous dynamics in local molecular structures of ionic liquids
Sha, ML; Liu, YS; Dong, HZ; Luo, FB; Jiang, FL; Tang, ZF; Zhu, GL; Wu, GZ; 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.
2016
Source PublicationSOFT MATTER
ISSN1744-683X
Volume12Issue:43Pages:8942-8949
Subtype期刊论文
AbstractRoom-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.
DOI10.1039/c6sm01797e
Indexed BySCI
Language英语
WOS IDWOS:000387988400016
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/26591
Collection中科院上海应用物理研究所2011-2018年
Corresponding AuthorSha, 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.
Recommended Citation
GB/T 7714
Sha, ML,Liu, YS,Dong, HZ,et al. Origin of heterogeneous dynamics in local molecular structures of ionic liquids[J]. SOFT MATTER,2016,12(43):8942-8949.
APA Sha, ML.,Liu, YS.,Dong, HZ.,Luo, FB.,Jiang, FL.,...&Wu, GZ .(2016).Origin of heterogeneous dynamics in local molecular structures of ionic liquids.SOFT MATTER,12(43),8942-8949.
MLA Sha, ML,et al."Origin of heterogeneous dynamics in local molecular structures of ionic liquids".SOFT MATTER 12.43(2016):8942-8949.
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