All-atom and united-atom simulations of guanidinium-based ionic liquids
文献类型：期刊论文
| 作者 | Liu XiaoMin1; Zhang XiaoChun1; Zhou GuoHui2; Yao XiaoQian1; Zhang SuoJiang1 |
| 刊名 | SCIENCE CHINA-CHEMISTRY
 |
| 出版日期 | 2012-08-01 |
| 卷号 | 55期号:8页码:1573-1579 |
| 关键词 | all-atom force field united-atom force field molecular simulation ionic liquids |
| ISSN号 | 1674-7291 |
| 其他题名 | Sci. China-Chem. |
| 中文摘要 | Ionic liquids (ILs) have been widely used in separation, catalysis, electrochemistry, etc., and one of the most outstanding characteristics is that ILs can be tailored and tuned for specific tasks. In order to design and make better use of ionic liquids, the structures and properties relationship is indispensable. Both molecular dynamics and Monte Carlo simulations have been proved useful to understand the behavior of molecules at the microscale and the properties of the system. However, the quality of such simulations depends on force field parameters describing the interactions between atoms. All-atom (AA) or the united-atom (UA) force fields will be chosen because of the demand for more exact results or the lower computational cost, respectively. In order to make a systematic comparison of the two force fields, molecular simulations for four kinds of acyclic guanidinium-based ionic liquids (cations: (R2N)(2)C=N+<, anion: nitric or perchloric acid) were performed based on the AA and the UA force fields in this work. AA force field parameters were derived from our previous work (Fluid Phase Equilib., 2008, 272: 1-7), and the UA parameters were proposed in this work. Molecular dynamics simulation results for the AA and UA force fields were compared. Simulation densities are very similar to each other. Center of mass radial distribution functions (RDFs), site to site RDFs and spatial distribution functions (SDFs) were also investigated to depict the microscopic structures of the ILs. |
| 英文摘要 | Ionic liquids (ILs) have been widely used in separation, catalysis, electrochemistry, etc., and one of the most outstanding characteristics is that ILs can be tailored and tuned for specific tasks. In order to design and make better use of ionic liquids, the structures and properties relationship is indispensable. Both molecular dynamics and Monte Carlo simulations have been proved useful to understand the behavior of molecules at the microscale and the properties of the system. However, the quality of such simulations depends on force field parameters describing the interactions between atoms. All-atom (AA) or the united-atom (UA) force fields will be chosen because of the demand for more exact results or the lower computational cost, respectively. In order to make a systematic comparison of the two force fields, molecular simulations for four kinds of acyclic guanidinium-based ionic liquids (cations: (R2N)(2)C=N+<, anion: nitric or perchloric acid) were performed based on the AA and the UA force fields in this work. AA force field parameters were derived from our previous work (Fluid Phase Equilib., 2008, 272: 1-7), and the UA parameters were proposed in this work. Molecular dynamics simulation results for the AA and UA force fields were compared. Simulation densities are very similar to each other. Center of mass radial distribution functions (RDFs), site to site RDFs and spatial distribution functions (SDFs) were also investigated to depict the microscopic structures of the ILs. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | MOLECULAR-FORCE FIELD ; TEMPERATURE MOLTEN-SALTS ; DYNAMICS SIMULATION ; IMIDAZOLIUM ; CATIONS ; ANIONS ; EFFICIENT ; CHLORIDE ; MEDIA ; CO2 |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000307351500013 |
| 公开日期 | 2013-11-28 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6265]  |
| 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 100190, Peoples R China 2.Beijing Salien Comp Co, Beijing 100083, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu XiaoMin,Zhang XiaoChun,Zhou GuoHui,et al. All-atom and united-atom simulations of guanidinium-based ionic liquids[J]. SCIENCE CHINA-CHEMISTRY,2012,55(8):1573-1579. |
| APA | Liu XiaoMin,Zhang XiaoChun,Zhou GuoHui,Yao XiaoQian,&Zhang SuoJiang.(2012).All-atom and united-atom simulations of guanidinium-based ionic liquids.SCIENCE CHINA-CHEMISTRY,55(8),1573-1579. |
| MLA | Liu XiaoMin,et al."All-atom and united-atom simulations of guanidinium-based ionic liquids".SCIENCE CHINA-CHEMISTRY 55.8(2012):1573-1579. |
入库方式： OAI收割
来源：过程工程研究所
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