Origin of heterogeneous dynamics in local molecular structures of ionic liquids
文献类型：期刊论文
| 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 |
| ISSN号 | 1744-683X |
| 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. |
| 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 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/26591]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：上海应用物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。