分子动力学模拟研究[Bmim][PF6]+水+醇三元体系的微观结构和分子间相互作用

doi:10.3866/PKU.WHXB201410151

Abstract

Abstract:

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.

Key words: Ionic liquid, Mixed solvent, Ternary system, Coulombic interaction, Lennard-Jones interaction, Molecular dynamics simulation

MSC2000:

O642

MEI Qing-Qing, HOU Min-Qiang, NING Hui, MA Jun, YANG De-Zhong, HAN Bu-Xing. Microstructure and Intermolecular Interactions of [Bmim][PF₆]+Water+ Alcohol Systems: A Molecular Dynamics Simulation Study[J].Acta Phys. -Chim. Sin., 2014, 30(12): 2210-2215.

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Microstructure and Intermolecular Interactions of [Bmim][PF₆]+Water+ Alcohol Systems: A Molecular Dynamics Simulation Study

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Microstructure and Intermolecular Interactions of [Bmim][PF6]+Water+ Alcohol Systems: A Molecular Dynamics Simulation Study

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Microstructure and Intermolecular Interactions of [Bmim][PF₆]+Water+ Alcohol Systems: A Molecular Dynamics Simulation Study