Melting Transition of Ionic Liquid [bmim][PF6] Crystal Confined in Nanopores: A Molecular Dynamics Simulation
文献类型：期刊论文
| 作者 | Dou, Qiang（窦强） ; Sha, Maolin（沙茂林） ; Fu, Haiying（付海英） ; Wu, Guozhong（吴国忠） |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2011 |
| 卷号 | 115期号:39页码:18946 |
| ISSN号 | 1932-7447 |
| 英文摘要 | In this paper, the melting process of 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) crystals confined in carbon nanotubes were investigated using molecular dynamics simulation. The confined ions formed a "shell-chain" structure within the nanopore. Our results revealed that this "shell-chain" structure possessed long-range crystalline order at low ternperature and initiated melting at approximately 500 K, which well fit with experimental observations of ionic liquids in carbon nanotubes. This melting process was also confirmed by the potential energy profile of the confined ions. It was found that below 500 K, the ions within the nanopores were almost frozen around their positions. As the temperature increased above 500 K, the average number of hydrogen bonds for each confined anion began to decline linearly. This decline led to a dramatic change in the packing arrangement of the confined ions, followed by a steep rise in the ionic diffusivity. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000295245500003 |
| 公开日期 | 2012-07-04 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/9548]  |
| 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, Qiang,Sha, Maolin,Fu, Haiying,et al. Melting Transition of Ionic Liquid [bmim][PF6] Crystal Confined in Nanopores: A Molecular Dynamics Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(39):18946. |
| APA | Dou, Qiang,Sha, Maolin,Fu, Haiying,&Wu, Guozhong.(2011).Melting Transition of Ionic Liquid [bmim][PF6] Crystal Confined in Nanopores: A Molecular Dynamics Simulation.JOURNAL OF PHYSICAL CHEMISTRY C,115(39),18946. |
| MLA | Dou, Qiang,et al."Melting Transition of Ionic Liquid [bmim][PF6] Crystal Confined in Nanopores: A Molecular Dynamics Simulation".JOURNAL OF PHYSICAL CHEMISTRY C 115.39(2011):18946. |
入库方式： OAI收割
来源：上海应用物理研究所
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