University of Vienna, Faculty of Chemistry, Department of Computational Biological Chemistry, Währingerstr. 17, A-1090 Vienna, Austria.
University of Vienna, Vienna Doctoral School in Chemistry (DoSChem), Währingerstr. 42, A-1090 Vienna, Austria.
Phys Chem Chem Phys. 2022 Jun 29;24(25):15245-15254. doi: 10.1039/d2cp01501c.
The protic ionic liquid 1-methylimidazolium acetate is in equilibrium with its neutral species 1-methylimidazole and acetic acid. Although several experimental data indicate that the equilibrium favors the neutral species, the system exhibits a significant conductivity. We developed a polarizable force field to describe the ionic liquid accurately and applied it to several mixtures of the neutral and charged species. In addition to comparing single values, such as density, diffusion coefficients, and conductivity, with experimental data, the complete frequency-dependent dielectric spectrum ranging from several MHz to THz can be used to determine the equilibrium composition of the reaction mentioned above.
质子离子液体 1-甲基咪唑乙酸盐与其中性物质 1-甲基咪唑和乙酸处于平衡状态。尽管有几项实验数据表明该平衡有利于中性物质，但该系统表现出显著的电导率。我们开发了一个极化力场来准确描述离子液体，并将其应用于中性和带电物质的几种混合物中。除了与实验数据比较密度、扩散系数和电导率等单个值外，还可以使用完整的频率相关介电谱从几 MHz 到太赫兹来确定上述反应的平衡组成。
