Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails
文献类型：期刊论文
| 作者 | Ou-Yang, ZC ; Wang, YT
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2014 |
| 卷号 | 118期号:13页码:3642-3649 |
| 关键词 | SPATIAL HETEROGENEITY NANOSCALE ORGANIZATION SIMULATION ELECTROCHEMISTRY LUBRICANT NITRATE ACID NANOPARTICLES ELECTROLYTES AGGREGATION |
| ISSN号 | 1520-6106 |
| 通讯作者 | Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China. |
| 英文摘要 | The recent study has revealed that ionic liquids (ILs) with hydroxyl cationic tails are polar liquids without tightly aggregated nonpolar tail domains. Nevertheless, the influence of varying side-chain length on their microscopic structure and dynamics is still unclear. By performing all-atom molecular dynamics simulations for 1-(n-hydroxyalkyl)-3-methylimidazolium nitrate, where n varies from 2 to 12, we found that, with increasing side-chain length, both the nonpolar region and the flexibility of cationic tails increase. The larger nonpolar region pushes both the charged groups (heads and anions) and nonpolar groups (methylene groups on the side chains) to become more organized, while the increasing tail flexibility allows the hydroxyl terminals, to retain a relatively uniform distribution. The increase of side-chain length does not apparently alter the polar nature of the ILs with hydroxyl tails, and has little effect on the total number of formed hydrogen bonds, but slows down the dynamics of ILs. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| 资助信息 | National Basic Research Program of China (973 program) [2013CB932804]; National Natural Science Foundation of China [11274319, 11121403]; Hundred Talent Program of the Chinese Academy of Sciences (CAS) |
| 原文出处 | http://dx.doi.org/10.1021/jp410168t |
| 语种 | 英语 |
| WOS记录号 | WOS:000333948200018 |
| 公开日期 | 2015-06-03 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/15794]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 推荐引用方式 GB/T 7714 | Ou-Yang, ZC,Wang, YT. Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118(13):3642-3649. |
| APA | Ou-Yang, ZC,&Wang, YT.(2014).Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails.JOURNAL OF PHYSICAL CHEMISTRY B,118(13),3642-3649. |
| MLA | Ou-Yang, ZC,et al."Effect of Side-Chain Length on Structural and Dynamic Properties of Ionic Liquids with Hydroxyl Cationic Tails".JOURNAL OF PHYSICAL CHEMISTRY B 118.13(2014):3642-3649. |
入库方式： OAI收割
来源：理论物理研究所
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