Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5146316 | International Journal of Hydrogen Energy | 2017 | 6 Pages |
Abstract
Molecular dynamics (MD) simulations were applied to investigate proton transfer in a Nafion polymer. This study focused on Nafion 117 (Dupont) membrane at a hydration level of λ = 4. We investigated the transport of proton at 298 K using MD simulations. The mean square displacement, radial distribution function, and movement trajectories of protons as indicated by the MD simulations were analyzed. The calculated conductivity of a single proton was consistent with the experimental value obtained for said conductivity. We further found that protons could easily be coordinated with their neighboring water molecules. In addition, multi-hydrated protons were observed from MD trajectories. This result suggested that the proton transfer that occurs in such a Nafion polymer system is due to Grotthuss and vehicle mechanisms.
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Authors
Chung Chieh Tai, Cheng Lung Chen, Chuan Wen Liu,