Molecular dynamics simulation of acyclic guanidinium-based ionic liquids
文献类型：期刊论文
| 作者 | Liu, Xiaomin1,2; Zhou, Guohui1,2; Zhang, Suojiang1 |
| 刊名 | FLUID PHASE EQUILIBRIA
 |
| 出版日期 | 2008-10-25 |
| 卷号 | 272期号:1-2页码:1-7 |
| 关键词 | Molecular dynamics simulations Guanidinium-based ionic liquids Force field |
| ISSN号 | 0378-3812 |
| 其他题名 | Fluid Phase Equilib. |
| 中文摘要 | Molecular dynamics simulations were performed based on the all-atom (AA) force fields for three kinds of acyclic guanidinium-based ionic liquids (ILs), which composed by dimethyldihexylguanidinium cation and three different types of anions. The force field parameters were developed based on our previous work for guanidinium-based ILs [X. Liu, S. Zhang, G. Zhou, G. Wu, X. Yuan, X Yao, J. Phys. Chem. B 110 (2006) 12062-12071; X. Liu, G. Zhou, S. Zhang, G. Wu, G. Yu, J. Phys. Chem. B 111 (2007) 5658-5668]. Validation was carried out by comparing simulation densities with experimental data, and they are in good agreement. Dynamics properties including the coefficient of self-diffusions, viscosities and molar conductivities for these lLs were predicted. To depict the microscopic structures of the ILs, both spatial distribution functions and radial distribution functions were investigated. (c) 2008 Elsevier B.V. All rights reserved. |
| 英文摘要 | Molecular dynamics simulations were performed based on the all-atom (AA) force fields for three kinds of acyclic guanidinium-based ionic liquids (ILs), which composed by dimethyldihexylguanidinium cation and three different types of anions. The force field parameters were developed based on our previous work for guanidinium-based ILs [X. Liu, S. Zhang, G. Zhou, G. Wu, X. Yuan, X Yao, J. Phys. Chem. B 110 (2006) 12062-12071; X. Liu, G. Zhou, S. Zhang, G. Wu, G. Yu, J. Phys. Chem. B 111 (2007) 5658-5668]. Validation was carried out by comparing simulation densities with experimental data, and they are in good agreement. Dynamics properties including the coefficient of self-diffusions, viscosities and molar conductivities for these lLs were predicted. To depict the microscopic structures of the ILs, both spatial distribution functions and radial distribution functions were investigated. (c) 2008 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] | FORCE-FIELD ; TRANSPORT-PROPERTIES ; EFFICIENT ; SOLVENT ; CATION ; MEDIA ; MODEL ; SALTS |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000260711800001 |
| 公开日期 | 2013-10-08 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/2811]  |
| 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 100080, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang. Molecular dynamics simulation of acyclic guanidinium-based ionic liquids[J]. FLUID PHASE EQUILIBRIA,2008,272(1-2):1-7. |
| APA | Liu, Xiaomin,Zhou, Guohui,&Zhang, Suojiang.(2008).Molecular dynamics simulation of acyclic guanidinium-based ionic liquids.FLUID PHASE EQUILIBRIA,272(1-2),1-7. |
| MLA | Liu, Xiaomin,et al."Molecular dynamics simulation of acyclic guanidinium-based ionic liquids".FLUID PHASE EQUILIBRIA 272.1-2(2008):1-7. |
入库方式： OAI收割
来源：过程工程研究所
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