Abstract The dynamics of hydronium ions and methanol molecules in hydrated SPAES and blend membranes are investigated via molecular dynamics simulations using the COMPASS force field. In addition to calculating the diffusion coefficients as a function of the hydration level, an amorphous cell with a specific composition of H2O molecules and H3O+ determined from the experimental data is constructed and tested. The water and methanol diffusion coefficients are considerably smaller at lower hydration levels and room temperature. The diffusion coefficient of the water and methanol molecules increases with increases in the hydration level, and this is in good agreement with experiment data. Analysis of the pair correlation functions supports the experimental observations of the membrane performance with hydration related to the water and methanol diffusion behavior in hydrated SPAES and blend membranes.

中文翻译：

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直接甲醇燃料电池混合膜的实验与建模研究

摘要 通过分子动力学模拟使用 COMPASS 力场研究了水合 SPAES 和混合膜中水合氢离子和甲醇分子的动力学。除了计算作为水合水平函数的扩散系数之外，还构建并测试了具有特定组成的 H2O 分子和 H3O+ 的无定形电池。在较低的水合水平和室温下，水和甲醇的扩散系数要小得多。水和甲醇分子的扩散系数随着水化程度的增加而增加，这与实验数据非常吻合。