Molecular Dynamics Simulation of Oxygen Diffusivity, Solubility, and Permeability in Ionomer on Pt Surface
Molecular Dynamics Simulation of Oxygen Diffusivity, Solubility, and Permeability in Ionomer on Pt Surface
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Pt 表面离聚物氧扩散率、溶解度和渗透率的分子动力学模拟
DOI：
10.1149/07514.0129ecst
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
and Permeability in Ionomer on Pt Surface
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文献类型：
--
作者：
Molecular Dynamics Simulation of Oxygen Diffusivity;Solubility;and Permeability in Ionomer on Pt Surface
我们分析了离聚物中氧分子的结构特性和渗透特性对含水量的依赖性。我们构建了一个系统，其中氧分子渗透到 Pt 表面上的离聚物。离聚物/气体界面、本体区域和离聚物/Pt界面是根据离聚物在每个含水量下的密度分布来定义的。此外，评估离聚物各区域的氧扩散率、溶解度和渗透性，以分析氧渗透性能。因此，对于所有含水量，离聚物/Pt 界面的氧渗透率最低。此外，比较氧扩散率和溶解度对氧渗透率的贡献，发现氧溶解度对氧渗透率起主导作用，表明离聚物/Pt界面中的氧溶解度是离聚物中氧渗透率的主导因素。
We analyzed the dependence of the structure properties and the permeation properties of oxygen molecules in ionomer on water content. We constructed a system in which oxygen molecules permeated ionomer on a Pt surface. The ionomer/gas interface, bulk region, and ionomer/Pt interface were defined based on the density distribution of ionomer at each water content. Furthermore, the oxygen diffusivity, solubility, and permeability in each region of the ionomer were evaluated to analyze the oxygen permeation properties. As a result, the oxygen permeability in the ionomer/Pt interface is the lowest, for all water content. Moreover, comparing the contributions of the oxygen diffusivity and solubility to the oxygen permeability, it was found that the oxygen solubility plays a dominant role in the oxygen permeability, indicating that the oxygen solubility in the ionomer/Pt interface is the dominant factor in the oxygen permeability in the ionomer.