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

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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.