Structural Evidence for the Ordered Crystallites of Ionic Liquid in Confined Carbon Nanotubes
文献类型：期刊论文
| 作者 | Dong, Kun1; Zhou, Guohui1; Liu, Xiaomin1; Yao, Xiaoqian1; Zhang, Suojiang1; Lyubartsev, Alexander2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2009-06-11 |
| 卷号 | 113期号:23页码:10013-10020 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATION ROOM-TEMPERATURE 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ICE NANOTUBES FREE-ENERGY TRANSPORT MIXTURES SOLVENTS METHANE POTENTIALS |
| ISSN号 | 1932-7447 |
| 通讯作者 | Zhang, SJ |
| 英文摘要 | Ionic liquids (ILs) are a class of new green materials that have attracted extensive attention in recent decades. Many novel properties not evident under normal conditions may appear when ionic liquids are confined to a nanometer scale. As was observed in the experiment, an anomalous phase behavior from liquid to high melting point perfect crystal occurred when 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF(6)]) ionic liquid was confined in a carbon nanotube. In this work, we performed molecular dynamics (MD) simulations for [bmim][PF(6)] ionic liquid and provided direct structural evidence that the ionic crystallizes in a carbon nanotube. The ordered ionic arrangement in both the radial and the axial directions can be observed inside the channels of the CNTs to induce the form of crystallites. The ionic stacking and distributing can be determined by the sizes of the CNTs. Hydrogen bonds remain the dominant interactions between cations and anions when the ionic liquid enters into the CNT from the bulk phase. The free energies as the thermal driven forces were calculated, and it is found that it is very difficult for a single anion to enter into the channel of the CNT spontaneously. A more favorable way is through an ion-pair in which a cation "pulls" an anion to enter into the channel of the CNT together. It is predicted that other ionic liquids that possess similar structures, even including the pyridinium-based ionic liquids, can show higher melting points when confined in CNTs. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| 研究领域[WOS] | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 关键词[WOS] | MOLECULAR-DYNAMICS SIMULATION ; ROOM-TEMPERATURE ; 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; ICE NANOTUBES ; FREE-ENERGY ; TRANSPORT ; MIXTURES ; SOLVENTS ; METHANE ; POTENTIALS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000266679500009 |
| 公开日期 | 2013-12-09 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6650]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, State Key Lab Multiphase Complex Syst, Inst Proc Engn, Beijing 100190, Peoples R China 2.Stockholm Univ, Arrhenius Lab, Div Phys Chem, S-10691 Stockholm, Sweden |
| 推荐引用方式 GB/T 7714 | Dong, Kun,Zhou, Guohui,Liu, Xiaomin,et al. Structural Evidence for the Ordered Crystallites of Ionic Liquid in Confined Carbon Nanotubes[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2009,113(23):10013-10020. |
| APA | Dong, Kun,Zhou, Guohui,Liu, Xiaomin,Yao, Xiaoqian,Zhang, Suojiang,&Lyubartsev, Alexander.(2009).Structural Evidence for the Ordered Crystallites of Ionic Liquid in Confined Carbon Nanotubes.JOURNAL OF PHYSICAL CHEMISTRY C,113(23),10013-10020. |
| MLA | Dong, Kun,et al."Structural Evidence for the Ordered Crystallites of Ionic Liquid in Confined Carbon Nanotubes".JOURNAL OF PHYSICAL CHEMISTRY C 113.23(2009):10013-10020. |
入库方式： OAI收割
来源：过程工程研究所
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