2015 Fiscal Year Final Research Report
Theoretical design of high durability polymer elelctrolyte membrane by the flow and structure control based on quantum/molecular simulations
| Project/Area Number |
25630044
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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) |
2013-04-01 – 2016-03-31
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| Keywords | 分子流体工学 / 燃料電池 / 高分子膜 / 分子拡散 |
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| Outline of Final Research Achievements |
First we constructed a simulator to analyze the transport phenomena of proton and OH radical in polymer electrolyte membrane with considering the hopping mechanism in the framework of classical molecular dynamics method. Next,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. 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 proton and OH radical. Consequently, it is found out that the diffusivity of proton and OH radical increases with the increase in water content and the diffusivity of proton is larger than that of OH radical.
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| Free Research Field |
流体工学
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