| 引用本文格式: Xu Jian-Qiang,Ma Zhao-Peng,Cheng Si,Liu Zhi-Cong,Zhu Guang-Lai. Molecular simulation study of the microstructures and properties of pyridinium ionic liquid [HPy][BF4] mixed with acetonitrile [J]. J. At. Mol. Phys., 2025, 42: 041005 (in Chinese) [徐建强,马赵鹏,程思,刘志聪,朱光来. 吡啶离子液体[HPy][BF4]与乙腈混合体系的微观结构与性质的分子模拟研究 [J]. 原子与分子物理学报, 2025, 42(4): 041005] |
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| 吡啶离子液体[HPy][BF4]与乙腈混合体系的微观结构与性质的分子模拟研究 |
| Molecular simulation study of the microstructures and properties of pyridinium ionic liquid [HPy][BF4] mixed with acetonitrile |
| 摘要点击 310 全文点击 289 投稿时间：2023-11-27 修订日期：2023-12-13 |
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| DOI编号
10.19855/j.1000-0364.2025.041005 |
| 中文关键词
吡啶类离子液体 热力学性质 分子动力学模拟 径向分布函数 |
| 英文关键词
Pyridinium ionic liquids Thermodynamic properties Molecular dynamics simulation Radial distribution functions |
| 基金项目
省市自然科学基金, 国家自然科学基金 |
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| 中文摘要
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| 运用分子动力学模拟方法研究了不同摩尔分数下吡啶类离子液体[HPy][BF4]和乙腈的混合体系的微观结构和热力学性质，得到了体系的密度、自扩散系数、超额摩尔体积和径向分布函数等。结果表明，随着[HPy][BF4]摩尔分数的增加，自扩散系数降低；而超额摩尔体积先减小，达到最小值后再增大。一些特征原子的径向分布函数（RDFs）的规律明显不同：随着[HPy][BF4]摩尔分数的增加，HA1-F的RDFs第一峰值下降，而CT6-CT6的RDFs第一峰值则先上升后下降，这表明溶剂分子对[HPy][BF4]的极性和非极性区域的影响不同。 |
| 英文摘要
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| The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid [HPy][BF4] and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work. The following properties were determined: density, self-diffusion coefficient, excess molar volume, and radial distribution function. The results show that with an increase in the mole fraction of [HPy][BF4], the self-diffusion coefficient decreases. Additionally, the excess molar volume initially decreases, reaches a minimum, and then increases. The rules of radial distribution functions (RDFs) of characteristic atoms are different. With increasing the mole fraction of [HPy][BF4], the first peak of the RDFs of HA1-F decreases, while that of CT6-CT6 rises at first and then decreases. This indicates that the solvent molecules affect the polar and non-polar regions of [HPy][BF4] differently. |
