Development of polymer electrolyte membrane which is difficult to degrade by controlling the structure of water cluster in the membrane

首先，我们利用分子动力学的方法，考虑了聚合物电解质膜的跳跃机理，构建了一个模拟聚合物电解质膜中质子和羟基自由基输运现象的模拟器。利用该模拟器，我们获得了具有高质子电导率和低OH自由基电导率的聚合物电解质膜中水团簇的纳米级结构的知识，为下一代聚合物电解质膜的理论设计提供了理论依据。因此，我们成功地建立了能准确表达通过量子化学计算得到的质子跃迁能垒的质子跃迁模型。利用该模型，我们成功地制作了一个用于分析质子输运现象的模拟器。利用该模拟器，我们分析了水含量与膜的扩散系数的关系。结果表明，膜的扩散系数随水含量的增加而增大，水的扩散系数大于质子的扩散系数。

First we constructed a simulator to analyze the transport phenomena of proton and OH radical in polymer electrolyte membrane with considering the hopping mechanism by molecular dynamics method. Using the simulator, we obtained the knowledge about the nanoscale structure of water cluster in polymer electrolyte membrane which has both high proton conductivity and low OH radical conductivity to make the theoretical design of next generation polymer electrolyte membrane. Consequently, we succeed the modeling of proton hopping which can express the energy barrier of proton hopping obtained by quantum chemical calculations accurately. Using the model, we succeed to make a simulator to analyze the proton transport phenomena. Using the simulator we analyze the dependence of water content on the diffusivity of membrane. Consequently, it is found out that the diffusivity of membrane increases with the increase in water content and the diffusivity of water is larger than that of proton.