Understanding the interactions between tris(pentafluoroethyl)-trifluorophosphate-based ionic liquid and small molecules from molecular dynamics simulation
文献类型：期刊论文
| 作者 | Zhang XiaoChun2; Liu ZhiPing1; Liu XiaoMin2 |
| 刊名 | SCIENCE CHINA-CHEMISTRY
 |
| 出版日期 | 2012-08-01 |
| 卷号 | 55期号:8页码:1557-1565 |
| 关键词 | ionic liquid tris(pentafluoroethyl)trifluorophosphate small molecule interaction molecular dynamics simulations |
| ISSN号 | 1674-7291 |
| 通讯作者 | Liu, ZP |
| 英文摘要 | Tris(pentafluoroethyl)trifluorophosphate ([FEP])-based ionic liquids have been widely applied in many fields. For better understanding the properties of [FEP]-based ionic liquids, the interactions between 1-hexyl-3-methylimidazolium ([hmim])[FEP] and small molecules were investigated by molecular dynamics simulations in this work. The small molecules are water, methanol and dimethyl ether. The united-atom (UA) force fields were proposed for methanol and dimethyl ether based on AMBER force field. The densities, enthalpies of vaporization, excess molar properties, and diffusion coefficients of the mixtures were calculated, as well as the microscopic structures characterized by radial distribution functions. Both of the results of the excess energies and microscopic properties show that the strongest interaction is between [hmim][FEP] and dimethyl ether, whereas the interaction between [hmim][FEP] and water is the weakest. Moreover, [hmim][FEP] is more hydrophobic than [hmim] hexafluorophosphate ([PF6]), and the three solutes are mainly distributed around [FEP] anion. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | UNITED-ATOM DESCRIPTION ; REFINED FORCE-FIELD ; 1-ETHYL-3-METHYLIMIDAZOLIUM TETRAFLUOROBORATE ; TRANSFERABLE POTENTIALS ; TRANSPORT-PROPERTIES ; PHASE-EQUILIBRIA ; ORGANIC LIQUIDS ; BINARY-MIXTURES ; NUCLEIC-ACIDS ; WATER |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000307351500011 |
| 公开日期 | 2013-10-15 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3243]  |
| 专题 | 过程工程研究所_湿法冶金清洁生产技术国家工程实验室 |
| 作者单位 | 1.Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Div Mol & Mat Simulat, Beijing 100029, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang XiaoChun,Liu ZhiPing,Liu XiaoMin. Understanding the interactions between tris(pentafluoroethyl)-trifluorophosphate-based ionic liquid and small molecules from molecular dynamics simulation[J]. SCIENCE CHINA-CHEMISTRY,2012,55(8):1557-1565. |
| APA | Zhang XiaoChun,Liu ZhiPing,&Liu XiaoMin.(2012).Understanding the interactions between tris(pentafluoroethyl)-trifluorophosphate-based ionic liquid and small molecules from molecular dynamics simulation.SCIENCE CHINA-CHEMISTRY,55(8),1557-1565. |
| MLA | Zhang XiaoChun,et al."Understanding the interactions between tris(pentafluoroethyl)-trifluorophosphate-based ionic liquid and small molecules from molecular dynamics simulation".SCIENCE CHINA-CHEMISTRY 55.8(2012):1557-1565. |
入库方式： OAI收割
来源：过程工程研究所
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