Diffusion of lithium ions in organic solvent solutions is important to the performance of lithium ion batteries. In this article, fully atomistic molecular dynamics (MD) simulations were employed to study the diffusive behavior of LiPF₆ electrolyte salt and propylene carbonate in solutions at different temperatures in direct comparison to experimental diffusivity data. Organic solutions at 1 M concentrations were considered at the operational conditions of Lithium ion batteries. We show that non-polarizable scaled charge force fields can predict, quantitatively, the diffusion of Li⁺ and PC solvent in a range of operational temperatures. Such type of force fields are much less computational demanding than polarizable or ReaxFF models. Diffusion follows an Arrhenius type of behavior. van Hove autocorrelation functions show a nonGaussian type of movement for ions and PC solvent. The Li⁺ is moving by a mixed-vehicular mechanism. Moreover, the nearest neighbour distances of the Li⁺- carbonyl oxygen in these PC solutions is predicted accurately using the scaled charges GAFF, in agreement to experiments. Furthermore, quantitative prediction of modeled ionic conductivity in comparison to experiments can be achieved in a range of temperatures.

锂离子在有机溶剂溶液中的扩散对于锂离子电池的性能很重要。在本文中，采用完全原子分子动力学（MD）模拟，以与实验扩散率数据直接比较，研究LiPF ₆电解质盐和碳酸亚丙酯在不同温度下在溶液中的扩散行为。在锂离子电池的工作条件下考虑了浓度为1 M的有机溶液。我们表明，不可极化的成比例的电荷力场可以定量地预测Li ⁺的扩散和PC溶剂在一定的工作温度范围内。这种类型的力场比可极化或ReaxFF模型的计算要求低得多。扩散遵循Arrhenius类型的行为。van Hove自相关函数显示了离子和PC溶剂的非高斯运动。在李⁺是由混合车辆机制移动。此外，与实验相一致，使用定标电荷GAFF可以准确预测这些PC溶液中Li ⁺ -羰基氧的最邻近距离。此外，与实验相比，可以在一定温度范围内对建模的离子电导率进行定量预测。