Molecular dynamics simulation of dual amino-functionalized imidazolium-based ionic liquids
文献类型：期刊论文
| 作者 | Liu, Xiaomin1; Zhou, Guohui1,2; Zhang, Suojiang1; Yao, Xiaoqian1 |
| 刊名 | FLUID PHASE EQUILIBRIA
 |
| 出版日期 | 2009-10-15 |
| 卷号 | 284期号:1页码:44-49 |
| 关键词 | Molecular dynamics simulations Dual amino-functionalized Imidazolium-based ionic liquids |
| ISSN号 | 0378-3812 |
| 通讯作者 | Zhang, SJ |
| 英文摘要 | In this work, the all-atom (AA) force fields were set up for three kinds of dual amino-functionalized imidazolium-based ionic liquids (ILs), composed by cations with different alkyl chain length and amino acid anion [Gly](-). The force field was based on our previous work and the default parameters were developed in this study. Molecular dynamics simulations were performed. Validation was carried out by comparing simulation densities with experimental data, and good agreement was obtained. Molar volume and heat capacity at constant pressure were predicted. Mean square displacements for these ILs were Computed and these ILs were proved to move very slowly. It may be caused by hydrogen-bonded network between ions and the terminal azyl. To depict the microscopic structures of the ILs, many types of radial distribution functions were investigated. It is interesting to find that not only the cation and anion, but also the anions themselves will form hydrogen bonds. (C) 2009 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Thermodynamics ; Chemistry, Physical ; Engineering, Chemical |
| 研究领域[WOS] | Thermodynamics ; Chemistry ; Engineering |
| 关键词[WOS] | TEMPERATURE MOLTEN-SALTS ; FORCE-FIELD ; TRANSPORT-PROPERTIES ; CARBON-DIOXIDE ; CO2 ; WATER |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000269293500008 |
| 公开日期 | 2013-11-29 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6564]  |
| 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.Beijing Sunbridge SoftTech Ltd, Beijing 100083, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,et al. Molecular dynamics simulation of dual amino-functionalized imidazolium-based ionic liquids[J]. FLUID PHASE EQUILIBRIA,2009,284(1):44-49. |
| APA | Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,&Yao, Xiaoqian.(2009).Molecular dynamics simulation of dual amino-functionalized imidazolium-based ionic liquids.FLUID PHASE EQUILIBRIA,284(1),44-49. |
| MLA | Liu, Xiaomin,et al."Molecular dynamics simulation of dual amino-functionalized imidazolium-based ionic liquids".FLUID PHASE EQUILIBRIA 284.1(2009):44-49. |
入库方式： OAI收割
来源：过程工程研究所
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