This paper describes characteristics of proton transfer in polymer electrolyte membrane by Molecular Dynamics (MD) simulation. Nafion was used as a membrane. Grotthus mechanism as well as Vehicle mechanism was considered in the simulation. To treat Grotthus mechanism, Empirical Valence Bond (EVB) method was used. The parameters or functions of the interaction potential of EVB method were determined so that potential energy barrier of proton hopping obtained by EVB method is consistent with that obtained by Density Functional Theory (DFT) and adjusted so that the diffusion coefficient of hydronium ion in water obtained by MD simulation is consistent with that of experimental results. After annealing the system, radial distribution function or mean square displacements of hydronium ion and water, which correspond to diffusivity of each compound, was obtained. These results show the nanoscale characteristics of proton transfer in polymer electrolyte membrane.
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ASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology collocated with ASME 2011 5th International Conference on Energy Sustainability
August 7–10, 2011
Washington, DC, USA
Conference Sponsors:
- Advanced Energy Systems Division
ISBN:
978-0-7918-5469-3
PROCEEDINGS PAPER
Proton Transfer in Polymer Electrolyte Membrane by Molecular Dynamics Method
Takashi Tokumasu
Takashi Tokumasu
Tohoku University, Sendai, Japan
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Takashi Tokumasu
Tohoku University, Sendai, Japan
Paper No:
FuelCell2011-54963, pp. 869-873; 5 pages
Published Online:
March 22, 2012
Citation
Tokumasu, T. "Proton Transfer in Polymer Electrolyte Membrane by Molecular Dynamics Method." Proceedings of the ASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology collocated with ASME 2011 5th International Conference on Energy Sustainability. ASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology. Washington, DC, USA. August 7–10, 2011. pp. 869-873. ASME. https://doi.org/10.1115/FuelCell2011-54963
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