Progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of anticipated applications to materials for electrical energy storage devices. Preliminary results on electrochemical double-layer capacitors based on carbon nanotube forests and on model solid-electrolyte interphase (SEI) layers of lithium ion batteries are considered as examples. The basic results discussed suggest that an empirically parameterized, non-polarizable force field can reproduce experimental structural, thermodynamic, and dielectric properties of EC and PC liquids with acceptable accuracy. More sophisticated force fields might include molecular polarizability and Buckingham-model description of inter-atomic overlap repulsions as extensions to Lennard-Jones models of van der Waals interactions. Simple approaches should be similarly successful also for applications to organic molecular ions in EC/PC solutions, but the important case of Li\(^+\) deserves special attention because of the particularly strong interactions of that small ion with neighboring solvent molecules. To treat the Li\(^+\) ions in liquid EC/PC solutions, we identify interaction models defined by empirically scaled partial charges for ion-solvent interactions. The empirical adjustments use more basic inputs, electronic structure calculations and ab initio molecular dynamics simulations, and also experimental results on Li\(^+\) thermodynamics and transport in EC/PC solutions. Application of such models to the mechanism of Li\(^+\) transport in glassy SEI models emphasizes the advantage of long time-scale molecular dynamics studies of these non-equilibrium materials.

综述了在分子模拟的基础上理解液态碳酸亚乙酯（EC）和碳酸亚丙酯（PC）的进展，强调原子间力的简单模型。从对电能存储设备材料的预期应用的角度检查了散装液体的结果。以基于碳纳米管林的电化学双层电容器和锂离子电池的模型固体电解质界面 (SEI) 层的初步结果为例。讨论的基本结果表明，经验参数化的非极化力场可以以可接受的精度重现 EC 和 PC 液体的实验结构、热力学和介电特性。更复杂的力场可能包括分子极化率和原子间重叠排斥的白金汉模型描述，作为范德华相互作用的 Lennard-Jones 模型的扩展。对于 EC/PC 溶液中的有机分子离子，简单的方法也应该同样成功，但 Li 的重要案例\(^+\)值得特别注意，因为该小离子与相邻溶剂分子的相互作用特别强。为了处理液体 EC/PC 溶液中的 Li \(^+\)离子，我们确定了由离子-溶剂相互作用的经验缩放部分电荷定义的相互作用模型。经验调整使用更多的基本输入、电子结构计算和从头算分子动力学模拟，以及EC/PC 解决方案中的 Li \(^+\)热力学和传输的实验结果。将此类模型应用于玻璃 SEI 模型中的 Li \(^+\)传输机制强调了对这些非平衡材料进行长时间尺度分子动力学研究的优势。