Theoretical design of polymer electrolyte membrane which has high proton conductivity by quantum-classical molecular dynamics study

在质子跃迁机理的基础上，利用量子经典分子动力学方法研究了聚合物电解质膜中的质子(H^)跃迁。利用该模拟器，我们对聚合物电解质膜中的纳米质子传递机理进行了研究。因此，我们成功地建立了一个质子跃迁模型，该模型准确地表示了通过量子化学计算得出的能垒。并成功构建了嵌入模型的质子迁移模拟器。利用模拟软件计算了扩散系数随含水率的变化，发现扩散系数随含水率的增加而增大，且水的扩散系数大于质子的扩散系数。

On the basis of proton hopping mechanism, we have developed a simulator which enables to analyze proton (H^+) hopping in polymer electrolyte membrane by quantum-classical molecular dynamics study. With this simulator, we have conducted the study to comprehend the nanoscopic proton transfer mechanism in polymer electrolyte membrane. As a result, we succeeded in creating a model of proton hopping that accurately represents energy barrier calculated by quantum chemical calculation. And also we succeeded in structuring proton transfer simulator with the model embedded in it. By computing diffusion coefficient using the simulator varying water content, it was found that diffusion coefficient increases with increased water content and that the diffusion coefficient of water is faster than the diffusion coefficient of proton.