Molecular simulation of guanidinium-based ionic liquids
文献类型：期刊论文
| 作者 | Liu, Xiaomin; Zhou, Guohui; Zhang, Suojiang; Wu, Guangwen; Yu, Guangren |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2007-05-24 |
| 卷号 | 111期号:20页码:5658-5668 |
| 关键词 | force-field conformational energies resp methodology dynamics proteins model solvent salts water acids |
| ISSN号 | 1520-6106 |
| 其他题名 | J. Phys. Chem. B |
| 中文摘要 | A new systematic all-atom force field was developed for cyclic guanidinium-based ionic liquids (ILs) based on the AMBER force field. Optimized molecular geometries and equilibrium bond lengths and angles were obtained by ab initio calculations, and charges were allocated to each atom center by fitting the ab initio electrostatic potential. Molecular dynamics simulations were performed for eleven kinds of ILs that are comprised of NO3- anions and cyclic guanidinium-based cations. Validation was carried out by comparing our simulated densities with experimental and calculated data from the literature. Transport properties such as self-diffusion coefficients, viscosities, and conductivities were calculated by molecular dynamic simulation, and their dependence on the length of the alkyl chains of cyclic guanidinium-based cations are discussed. Radial distribution functions and spatial distribution functions were investigated to depict the microscopic structures of the ILs, and the relationship between their properties and microstructures is also discussed. |
| 英文摘要 | A new systematic all-atom force field was developed for cyclic guanidinium-based ionic liquids (ILs) based on the AMBER force field. Optimized molecular geometries and equilibrium bond lengths and angles were obtained by ab initio calculations, and charges were allocated to each atom center by fitting the ab initio electrostatic potential. Molecular dynamics simulations were performed for eleven kinds of ILs that are comprised of NO3- anions and cyclic guanidinium-based cations. Validation was carried out by comparing our simulated densities with experimental and calculated data from the literature. Transport properties such as self-diffusion coefficients, viscosities, and conductivities were calculated by molecular dynamic simulation, and their dependence on the length of the alkyl chains of cyclic guanidinium-based cations are discussed. Radial distribution functions and spatial distribution functions were investigated to depict the microscopic structures of the ILs, and the relationship between their properties and microstructures is also discussed. |
| 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 ; CONFORMATIONAL ENERGIES ; RESP METHODOLOGY ; DYNAMICS ; PROTEINS ; MODEL ; SOLVENT ; SALTS ; WATER ; ACIDS |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000246569400019 |
| 公开日期 | 2013-10-15 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3395]  |
| 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 3.Swinburne Univ Technol, Ctr Mol Simulat, Hawthorn, Vic 3122, Australia |
| 推荐引用方式 GB/T 7714 | Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,et al. Molecular simulation of guanidinium-based ionic liquids[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2007,111(20):5658-5668. |
| APA | Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,Wu, Guangwen,&Yu, Guangren.(2007).Molecular simulation of guanidinium-based ionic liquids.JOURNAL OF PHYSICAL CHEMISTRY B,111(20),5658-5668. |
| MLA | Liu, Xiaomin,et al."Molecular simulation of guanidinium-based ionic liquids".JOURNAL OF PHYSICAL CHEMISTRY B 111.20(2007):5658-5668. |
入库方式： OAI收割
来源：过程工程研究所
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