The development of Li-ion batteries for energy storage has received significant attention. The synthesis and characterization of electrolytes in these batteries are an important component of this development. Ionic liquids (ILs) have been proposed as possible electrolytes in these devices. Thus, the accurate determination of thermophysical properties for these solvents becomes important for determining their applicability as electrolytes. In this contribution, we present the synthesis and experimental/computational characterization of thermodynamic and transport properties of a pyrrolidinium based ionic liquid as a first step to investigate the possible applicability of this class of ILs for Li-ion batteries. A quantum mechanical-based force field with many-body polarizable interactions has been developed for the simulation of spirocyclic pyrrolidinium, [sPyr⁺], with ${{BF}_4}^{-}$ and Li⁺. Molecular dynamics calculations employing intra-molecular polarization predicted larger heat of vaporization and self-diffusion coefficients and smaller densities in comparison with the model without intra-molecular polarization, indicating that the inclusion of this term can significantly effect the inter-ionic interactions. The calculated properties are in good agreement with available experimental data for similar IL pairs and isothermal titration calorimetry data for [sPyr⁺][${BF}_4^{-}$].

中文翻译：

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吡咯烷鎓类离子液体在电解质中的计算和实验表征

储能锂离子电池的开发受到了广泛的关注。这些电池中电解质的合成和表征是这一发展的重要组成部分。已经提出离子液体（IL）作为这些设备中可能的电解质。因此，对于确定这些溶剂作为电解质的适用性，准确确定这些溶剂的热物理性质变得很重要。在这项贡献中，我们介绍了吡咯烷鎓类离子液体的热力学和传输性质的合成以及实验/计算表征，以此作为研究此类ILs在锂离子电池中可能适用性的第一步。⁺ ]，用${{乙F}_4}^{-}$和Li ⁺。与没有分子内极化的模型相比，使用分子内极化的分子动力学计算预测了更大的汽化热和自扩散系数，并且密度更小，这表明包含该术语可以显着影响离子间的相互作用。计算出的性质与类似IL对的可用实验数据和[sPyr ⁺ ] [${乙F}_4^{-}$]。