Inter ionic interaction and dynamics in liquid and solid electrolyte by molecular dynamics simulation

本文从理论和分子动力学模拟两个方面对未来燃料电池的复合超离子导体、多元熔盐和多元电解质溶液进行了讨论。主要讨论了多元熔盐的动力学性质、输运现象、光学性质与结构之间的关系。通过从头计算讨论了它们的电子性质。对于多组分电解质溶液，通过分子动力学模拟，讨论了结构、输运性质、光学性质和热性质的压力依赖性。

In this study, the complex super ionic conductors, the multicomponent molten salts, and the multicomponent electrolyte solutions, which would be employed in the next-generation fuel cell, are discussed from both the theory and the molecular dynamics simulation. The multicomponent molten salts are mainly discussed on the relationship between the dynamic properties, the transport phenomena, the optical properties and the structure. The electronic properties are also discussed by the ab initio calculations. For the multicomponent electrolyte solutions, the pressure dependence of the structure, the transport properties, the optical properties, and the thermal properties are also discussed by the molecular dynamics simulation.