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研究离子液体体系的微观结构和分子间相互作用具有重要意义.本文对1-丁基-3-甲基咪唑六氟磷酸盐([Bmim][PF6])+水+乙醇和[Bmim][PF6]+水+异丙醇三元体系进行了分子模拟研究,计算了径向分布函数和不同组成的水-醇混合溶剂与离子液体阴阳离子间的相互作用能,并将其分解为库仑相互作用能和Lennard-Jones(LJ)势能.在此基础上,研究了溶液体系的微观结构、分子间相互作用和相行为.结果表明,水倾向于与离子液体阴离子和阳离子极性部分作用,醇倾向于与阴离子和阳离子非极性部分作用;库仑力主导阴离子-溶剂相互作用,色散力主导阳离子-溶剂相互作用,阴阳离子的缔合状态对色散力影响较小,对库仑力的影响非常显著.
It is of great significance to study the microstructure and intermolecular interaction of ionic liquid system.In this paper, the effects of 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim] [PF6]) + water + ethanol and [Bmim] [PF6 ] + Water + isopropanol ternary system. The radial distribution function and the interaction energies between the water-alcohol mixed solvent and the ionic liquid anion-cation were calculated and decomposed into Coulomb interaction And Lennard-Jones (LJ) potential energy. On this basis, the microstructure, intermolecular interaction and phase behavior of the solution system were studied. The results showed that water tended to interact with the anionic and cationic polar components of the ionic liquid, Coulomb forces predominate anion-solvent interactions, and dispersion forces dominate the cation-solvent interaction. The association state of anions and cations has little effect on the dispersion force and has a significant effect on Coulomb forces.