T0501-2-1 高分子電解質膜内部のプロトン輸送に関する分子動力学的研究(マイクロ・ナノスケールの熱流体現象(2))

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Protons transfer in polyelectrolyte membrane by both Vehicle and Grotthus mechanism. Due to the Grotthus mechanism, protons transfer at higher velocity in water. The mechanism, however, hasn't been widely considered in studies about proton transfer in polyelectrolyte membrane by molecular dynamics (MD) because of its complexity, whereas Vehicle mechanism has been done. This paper describes proton transfer behavior in Nafion as a polyelectrolyte membrane by MD simulation including both Vehicle and Grotthus mechanism. To treat Grotthus mechanism, Empirical Valence Bond (EVB) method is used. The potential energy barrier of proton hopping obtained by EVB method is adjusted to the computational result of Density Functional Theory (DFT). The structure of water and Nafion molecules is analyzed by Radial Distribution Function (RDF). Diffusion coefficient of proton is analyzed by Mean Square Displacement (MSD).
2009-09-12