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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Orientational dynamics of water in the Nafion polymer electrolyte membrane and its relationship to proton transport
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Orientational dynamics of water in the Nafion polymer electrolyte membrane and its relationship to proton transport

机译：Nafion聚合物电解质膜中水的取向动力学及其与质子传输的关系

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Orientational anisotropies are calculated from molecular dynamics simulations of bulk water and the Na+ and HI forms of hydrated Nation and then compared with corresponding experimental values. The extended jump model of Laage and Hynes is applied to water reorientations for each system, and the anisotropies are explored as a product of hydrogen bond restricted "wobble-in-a-cone" reorientations and that due to the discrete jumps of hydrogen bond reorganization. Additionally, the timescales of hydrogen bond switching and proton transport are presented for bulk water and the H+ form of hydrated Nafion. The short time scale of proton hopping is found to be independent of Nafion water loading, suggesting the short time dynamics of proton hopping are relatively insensitive to the level of hydration. Furthermore, the long time decay for the forward rate of hydrogen bond switching is shown to be identical to the long time decay in the forward rate of proton hopping, for bulk water and all water loadings of Nation investigated, suggesting a unified process.
机译：通过对大体积水和水合国家的Na +和HI形式的分子动力学模拟来计算取向各向异性，然后将其与相应的实验值进行比较。将Laage和Hynes的扩展跳跃模型应用于每个系统的水重新定向，并且各向异性是作为氢键限制的“圆锥中的摆动”重新定向的产物以及由于氢键重组的离散跃迁而产生的。 。此外，还给出了散装水和水合Nafion的H +形式的氢键转换和质子传输的时标。发现质子跳跃的短时标与Nafion的水负荷无关，这表明质子跳跃的短时动力学对水合程度相对不敏感。此外，对于所研究的大量水和所有国家的水负荷，氢键切换的正向速率的长时间衰减与质子跳跃的正向速率的长时间衰减相同，这表明该过程是统一的。

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