Theoretical design of polymer electrolyte membrane which has high proton conductivity by quantum-classical molecular dynamics study

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On the basis of proton hopping mechanism, we have developed a simulator which enables to analyze proton (H^+) hopping in polymer electrolyte membrane by quantum-classical molecular dynamics study. With this simulator, we have conducted the study to comprehend the nanoscopic proton transfer mechanism in polymer electrolyte membrane. As a result, we succeeded in creating a model of proton hopping that accurately represents energy barrier calculated by quantum chemical calculation. And also we succeeded in structuring proton transfer simulator with the model embedded in it. By computing diffusion coefficient using the simulator varying water content, it was found that diffusion coefficient increases with increased water content and that the diffusion coefficient of water is faster than the diffusion coefficient of proton.