Molecular dynamics simulation of the interfacial structure of [C(n)mim][PF6] adsorbed on a graphite surface: effects of temperature and alkyl chain length
文献类型：期刊论文
| 作者 | Dou, Q.（窦强） ; Sha, M. L.（沙茂林） ; Fu, H. Y.（付海英） ; Wu, G. Z.（吴国忠） |
| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2011 |
| 卷号 | 23期号:17 |
| ISSN号 | 0953-8984 |
| 英文摘要 | The structures and diffusion behaviors of a series of ionic liquids [C(n)mim][PF6] (n = 1, 4, 8 and 12) on a graphite surface have been investigated by means of molecular dynamics simulation. It was found that three or four ordering layers of ionic liquids were formed near the graphite surface, and this layering structure was stable over the temperature range investigated. At the liquid/vacuum interface, the ionic liquid with a butyl chain had a monolayer ordering surface, while [C(8)mim][PF6] and [C(12)mim][PF6] exhibited a bilayer ordering with a polar domain sandwiched between two orientational nonpolar domains. More impressively, the simulated results showed that for the ionic liquids with alkyl chains longer than C-4, the adjacent alkyl chains in the whole film tended to be parallel to each other, with the imidazolium rings packed closely together. This indicated that the ionic liquids have a better regulated short-range structure than was previously expected. It was also found that both in the bottom layer and in the bulk region, the diffusion of the alkyl chains was much faster than that of the polar groups. However, as the alkyl chain length increased, the charge delocalization in the cation and the enhanced van der Waals interaction between the nonpolar groups contributed by reducing this difference in the diffusivity of major groups. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000289555700003 |
| 公开日期 | 2012-07-04 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/9551]  |
| 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 | Dou, Q.,Sha, M. L.,Fu, H. Y.,et al. Molecular dynamics simulation of the interfacial structure of [C(n)mim][PF6] adsorbed on a graphite surface: effects of temperature and alkyl chain length[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2011,23(17). |
| APA | Dou, Q.,Sha, M. L.,Fu, H. Y.,&Wu, G. Z..(2011).Molecular dynamics simulation of the interfacial structure of [C(n)mim][PF6] adsorbed on a graphite surface: effects of temperature and alkyl chain length.JOURNAL OF PHYSICS-CONDENSED MATTER,23(17). |
| MLA | Dou, Q.,et al."Molecular dynamics simulation of the interfacial structure of [C(n)mim][PF6] adsorbed on a graphite surface: effects of temperature and alkyl chain length".JOURNAL OF PHYSICS-CONDENSED MATTER 23.17(2011). |
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。