论文标题
PEM燃料电池的Speek聚合物电解质中离子动力学的分子动力学模拟
Molecular dynamics simulation of ion dynamics within SPEEK polymer electrolyte of PEM Fuel Cells
论文作者
论文摘要
通过使用材料studio，然后应用分子动力学模拟，通过对质子离子与电极和电解质的电极和电解质进行建模，研究质子传输性能。新电极设计的稳定结构是使用密度功能理论获得的。当将聚合物电解质视为无水时，质子转运的效率会增加。对质子配位数的分析表明，在氧气区域中发现的质子比磺酸乙醚酯酮酮〜（SEEK）电解质的硫原子更多。质子电导率值随着电极的相互作用的影响而增加。在333 K的温度下，这些离子电导率的值为$ 7.69 \ times 10^{5} \ hspace {1mm} \ Mathrm {s \ hspace {1mm} cm^{ - 1}}}} $和$ 4.28 \ hspace {1mm} cm^{ - 1}} $分别有和不带。氢键的网络是通过氢键创造和破裂的过程运输质子的路径。径向分布函数（$ g（r）$）计算中最高峰的值似乎落在氢键形成区域。因此，看来PD $ \ rm_ {3} $ ag作为电极和未摩擦的搜索的组合可以弥补新设计PEMFC的成本效益组件。
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying molecular dynamics simulation. A stable structure of the novel electrode design is obtained using density functional theory. When the polymer electrolyte is assumed as anhydrous, the efficiency of the proton transport increases. Analysis of the proton coordination numbers shows that more protons are found in the region of oxygen than sulfur atoms of the Sulfonic acid Ether Ester Ketone~(SEEK) electrolyte. The proton conductivity values are increased with including interaction effects from electrode compared to without. At a temperature of 333 K, these values of ion conductivity are $7.69 \times 10^{5} \hspace{1mm}\mathrm{S \hspace{1mm}cm^{-1}}$ and $4.28 \times 10^{5} \hspace{1mm}\mathrm{S \hspace{1mm}cm^{-1}}$, respectively, with and without. The network of the hydrogen bond is the path to transport of protons via the processes of hydrogen bond creating and breaking. The values of highest peaks in the radial distribution function ($g(r)$) calculations appear to fall in the hydrogen bond formation region. Thus, it looks that a combination of Pd$\rm_{3}$Ag as an electrode and unhydrated SEEK as an electrolyte could make up for a cost effective components of new design PEMFC.
