The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation
文献类型：期刊论文
| 作者 | Zhao, Yuling1,2; Liu, Xiaomin1; Lu, Xingmei1; Zhang, Suojiang1; Wang, Jianji2; Wang, Hui3,4; Gurau, Gabriela3,4; Rogers, Robin D.3,4; Su, Lei5; Li, Haining5 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2012-09-06 |
| 卷号 | 116期号:35页码:10876-10884 |
| 关键词 | force-field 1-butyl-3-methylimidazolium hexafluorophosphate transport-properties aqueous-solutions spectral changes temperature phase viscosity solvents halides |
| ISSN号 | 1520-6106 |
| 其他题名 | J. Phys. Chem. B |
| 中文摘要 | The effect of pressure on the structure, interionic interactions, and properties of the ionic liquid (IL) 1-butyl-3-methylimidazolium hexafluorophosphate ([C(4)mim]-[PF6]) was studied. using an all-atom molecular dynamics simulation. A distinct conformational transition from anti (a) to gauche (g) form based on the deformation of the first C-C bond of the butyl chain was observed under high pressure, and the ratio of the a conformation that changed into the g conformation was 5.5% at 6000 bar. Under high pressure, the configuration of the a and g conformer for [C(4)mim](+) tends to make the alkyl chain distorted to the inside of the ring. Results on the density changes indicate a small increase from 5000 to 6000 bar, which could be attributed to the writhing of the reducing end of the alkyl chain in the cation at higher pressure. These simulation results are well agreed with the experimental results. Transport properties were also calculated at different pressures. The results show that diffusion of the ions is reduced under high pressure, and the viscosity is dramatically enhanced. |
| 英文摘要 | The effect of pressure on the structure, interionic interactions, and properties of the ionic liquid (IL) 1-butyl-3-methylimidazolium hexafluorophosphate ([C(4)mim]-[PF6]) was studied. using an all-atom molecular dynamics simulation. A distinct conformational transition from anti (a) to gauche (g) form based on the deformation of the first C-C bond of the butyl chain was observed under high pressure, and the ratio of the a conformation that changed into the g conformation was 5.5% at 6000 bar. Under high pressure, the configuration of the a and g conformer for [C(4)mim](+) tends to make the alkyl chain distorted to the inside of the ring. Results on the density changes indicate a small increase from 5000 to 6000 bar, which could be attributed to the writhing of the reducing end of the alkyl chain in the cation at higher pressure. These simulation results are well agreed with the experimental results. Transport properties were also calculated at different pressures. The results show that diffusion of the ions is reduced under high pressure, and the viscosity is dramatically enhanced. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | FORCE-FIELD ; 1-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; TRANSPORT-PROPERTIES ; AQUEOUS-SOLUTIONS ; SPECTRAL CHANGES ; TEMPERATURE ; PHASE ; VISCOSITY ; SOLVENTS ; HALIDES |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000308339400049 |
| 公开日期 | 2013-11-28 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6271]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China 2.Henan Normal Univ, Minist Educ, Key Lab Green Chem Media & React, Sch Chem & Environm Sci, Xinxiang 453007, Henan, Peoples R China 3.Univ Alabama, Ctr Green Mfg, Tuscaloosa, AL 35487 USA 4.Univ Alabama, Dept Chem, Tuscaloosa, AL 35487 USA 5.Zhengzhou Univ Light Ind, High Pressure Res Ctr Sci & Technol, Zhengzhou 450002, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Yuling,Liu, Xiaomin,Lu, Xingmei,et al. The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2012,116(35):10876-10884. |
| APA | Zhao, Yuling.,Liu, Xiaomin.,Lu, Xingmei.,Zhang, Suojiang.,Wang, Jianji.,...&Li, Haining.(2012).The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation.JOURNAL OF PHYSICAL CHEMISTRY B,116(35),10876-10884. |
| MLA | Zhao, Yuling,et al."The Behavior of Ionic Liquids under High Pressure: A Molecular Dynamics Simulation".JOURNAL OF PHYSICAL CHEMISTRY B 116.35(2012):10876-10884. |
入库方式： OAI收割
来源：过程工程研究所
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