Microstructure and Intermolecular Interactions of [Bmim][PF6]+Water+Alcohol Systems: A Molecular Dynamics Simulation Study
文献类型：期刊论文
| 作者 | Mei Qing-Qing; Hou Min-Qiang; Ning Hui; Ma Jun; Yang De-Zhong; Han Bu-Xing |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2014-11-01 |
| 卷号 | 30期号:12页码:2210-2215 |
| 关键词 | Ionic Liquid Mixed Solvent Ternary System Coulombic Interaction Lennard-jones Interaction Molecular Dynamics Simulation |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB201410151 |
| 英文摘要 | Studying the microstructure and intermolecular interactions of ionic liquid (IL) systems is of great importance. In this work, molecular dynamics (MD) simulations were performed on 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6])+water+ethanol and [Bmim][PF6]+water+isopropanol ternary systems. Radial distribution functions were calculated, and the interaction energies between ion pairs and mixed solvents of different compositions were decomposed into Coulombic interaction energies and Lennard-Jones (LJ) potentials. The microstructure and intermolecular interactions of the ternary systems were studied based on the results, and the phase behaviors of the systems were discussed. The results show that water tends to interact with the anion and polar part of the cation, while alcohols prefer to interact with the anion and nonpolar part of the cation. The Coulombic interaction dominates over the anion-solvent interaction, while the LJ interaction dominates over the cation-solvent interaction. The association state of the ion pair has a small effect on the LJ interaction, but a significant effect on the Coulombic interaction. |
| 语种 | 英语 |
| WOS记录号 | WOS:000346033300003 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/51285]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Hou Min-Qiang |
| 作者单位 | Chinese Acad Sci, Inst Chem, CAS Key Lab Colloid Interface & Chem Thermodynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Mei Qing-Qing,Hou Min-Qiang,Ning Hui,et al. Microstructure and Intermolecular Interactions of [Bmim][PF6]+Water+Alcohol Systems: A Molecular Dynamics Simulation Study[J]. ACTA PHYSICO-CHIMICA SINICA,2014,30(12):2210-2215. |
| APA | Mei Qing-Qing,Hou Min-Qiang,Ning Hui,Ma Jun,Yang De-Zhong,&Han Bu-Xing.(2014).Microstructure and Intermolecular Interactions of [Bmim][PF6]+Water+Alcohol Systems: A Molecular Dynamics Simulation Study.ACTA PHYSICO-CHIMICA SINICA,30(12),2210-2215. |
| MLA | Mei Qing-Qing,et al."Microstructure and Intermolecular Interactions of [Bmim][PF6]+Water+Alcohol Systems: A Molecular Dynamics Simulation Study".ACTA PHYSICO-CHIMICA SINICA 30.12(2014):2210-2215. |
入库方式： OAI收割
来源：化学研究所
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