ARevised EVB Model for Proton Transport in Hydrated Nafion Membrane
ARevised EVB Model for Proton Transport in Hydrated Nafion Membrane
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水合 Nafion 膜中质子传输的修订 EVB 模型
DOI：
10.1149/05801.0261ecst
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
T. Tokumasu
中科院分区：
文献类型：
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作者：
T. Mabuchi;T. Tokumasu
我们对水合氢离子和水分子在水合钠离子膜中的输运现象进行了原子分析。新的经验价电子键（EVB）模型是在Walbran等人先前对EVB模型研究的基础上发展起来的，目的是改进对质子在水环境和离子环境中的迁移率的描述。为了研究Grotthuss机制对溶剂分子输运性质的影响，并通过与扩散系数的实验数据对比验证我们的模拟结果，我们通过计算均方位移（MSD）来确定水合氢离子和水分子的扩散系数随水合水平的变化。在高含水量条件下，Grotthuss机制对水合氢离子的扩散有很大贡献，证明了Grotthuss机制在膜和散装水溶液中的重要作用。
We have performed an atomistic analysis of transport phenomena of hydronium ions and water molecules in the hydrated Nafion membrane. The new empirical valence bond (EVB) model is developed based on the previous study of EVB model reported by Walbran et al. in order to improve the description of proton mobility in both aqueous and Nafion environments. We have calculated mean square displacement (MSD) to determine diffusion coefficients of hydronium ions and water molecules as a function of hydration level for the investigation of the impact of Grotthuss mechanism on the transport property of solvent molecules as well as the validation of our simulation by comparing with the experimental data of diffusion coefficients. A large contribution of Grotthuss mechanism for the diffusion of hydronium ions has been found at high water contents, testifying the important impact of Grotthuss mechanism in the membrane as well as in the bulk aqueous solutions.