Development of polymer electrolyte membrane which is difficult to degrade by controlling the structure of water cluster in the membrane

通过控制膜内水簇结构开发难降解的聚合物电解质膜

• 批准号: 23656127
• 负责人: TOKUMASU Takashi
• 金额: $ 2.41万
• 依托单位: Tohoku University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Challenging Exploratory Research
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011 至 2012
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23656127/
• 关键词: 高分子膜; 輸送現象; 劣化; 燃料電池; 分子動力学; 分子流体工学; プロトン; 数値計算; マルチスケール解析; ナノスケール流れ; 拡散現象; 化学反応; 密度汎関数法

First we constructed a simulator to analyze the transport phenomena of proton and OH radical in polymer electrolyte membrane with considering the hopping mechanism by molecular dynamics method. Using the simulator, we obtained the knowledge about the nanoscale structure of water cluster in polymer electrolyte membrane which has both high proton conductivity and low OH radical conductivity to make the theoretical design of next generation polymer electrolyte membrane. Consequently, we succeed the modeling of proton hopping which can express the energy barrier of proton hopping obtained by quantum chemical calculations accurately. Using the model, we succeed to make a simulator to analyze the proton transport phenomena. Using the simulator we analyze the dependence of water content on the diffusivity of membrane. Consequently, it is found out that the diffusivity of membrane increases with the increase in water content and the diffusivity of water is larger than that of proton.

首先，我们利用分子动力学的方法，考虑了聚合物电解质膜的跳跃机理，构建了一个模拟聚合物电解质膜中质子和羟基自由基输运现象的模拟器。利用该模拟器，我们获得了具有高质子电导率和低OH自由基电导率的聚合物电解质膜中水团簇的纳米级结构的知识，为下一代聚合物电解质膜的理论设计提供了理论依据。因此，我们成功地建立了能准确表达通过量子化学计算得到的质子跃迁能垒的质子跃迁模型。利用该模型，我们成功地制作了一个用于分析质子输运现象的模拟器。利用该模拟器，我们分析了水含量与膜的扩散系数的关系。结果表明，膜的扩散系数随水含量的增加而增大，水的扩散系数大于质子的扩散系数。

项目成果

Large-scale Molecular Dynamics Simulations for Analyses of Transport Phenomena in Polymer Electrolyte Fuel Cell

用于分析聚合物电解质燃料电池中输运现象的大规模分子动力学模拟

• DOI: 10.2477/jccj.2012-0021
• 发表时间: 2013
• 期刊: Journal of Computer Chemistry, Japan
• 作者: Takashi Tokumasu;Akinori Fukushima;Takuva Mabuchi;Yuta Sugaya
• 通讯作者: Yuta Sugaya

Analysis of Transport Phenomena in Membrane Electrode Assembly of Polymer Electrolyte Fuel Cell by Molecular Simulation

聚合物电解质燃料电池膜电极组件输运现象的分子模拟分析

• 发表时间: 2011
• 作者: 馬渕拓哉;徳増崇;Takashi Tokumasu;Takashi Tokumasu and Taiki Yoshida;Takashi Tokumasu
• 通讯作者: Takashi Tokumasu

分子動力学法によるPEFC高分子膜内におけるプロトン・水分子輸送特性の解析

利用分子动力学方法分析PEFC聚合物膜中质子和水分子的输运特性

• 发表时间: 2011
• 作者: 馬渕 拓哉;徳増 崇
• 通讯作者: 徳増 崇

Nanoscale Transport Phenomena in PEM of PEFC by Large Scale Molecular Dynamics Simulations

通过大规模分子动力学模拟研究 PEFC 的 PEM 中的纳米级输运现象

• 发表时间: 2012
• 期刊: ECS Transactions
• 作者: Takashi Tokumasu;Akinori Fukushima;Takuya Mabuchi and Yuta Sugaya;Takuya Mabuchi and Takashi Tokumasu;Takashi Tokumasu
• 通讯作者: Takashi Tokumasu

Analysis of Water Molecules and Hydronium Ions Dynamics in Nafion Membrane

Nafion 膜中水分子和水合氢离子动力学分析

• 发表时间: 2012
• 作者: Takashi Tokumasu;Akinori Fukushima;Takuya Mabuchi and Yuta Sugaya;Takuya Mabuchi and Takashi Tokumasu;Takashi Tokumasu;Takashi Tokumasu and Taiki Yoshida;Takuya Mabuchi and Takashi Tokumasu
• 通讯作者: Takuya Mabuchi and Takashi Tokumasu