| Project/Area Number |
23656127
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Fluid engineering
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| Research Institution | Tohoku University |
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Principal Investigator |
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| Project Period (FY) |
2011 – 2012
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| Project Status |
Completed (Fiscal Year 2012)
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| Budget Amount *help |
¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2012: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2011: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Keywords | 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 |
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| Research Abstract |
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.
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