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/JSME 2011 8th Thermal Engineering Joint Conference
March 13–17, 2011
Honolulu, Hawaii, USA
Conference Sponsors:
- Heat Transfer Division
ISBN:
978-0-7918-3892-1
PROCEEDINGS PAPER
A Molecular Dynamics Study for Diffusivity of Proton in Polymer Electrolyte Membrane Available to Purchase
Takashi Tokumasu,
Takashi Tokumasu
Tohoku University, Sendai, Miyagi, Japan
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Taiki Yoshida
Taiki Yoshida
Tohoku University, Sendai, Miyagi, Japan
Search for other works by this author on:
Takashi Tokumasu
Tohoku University, Sendai, Miyagi, Japan
Taiki Yoshida
Tohoku University, Sendai, Miyagi, Japan
Paper No:
AJTEC2011-44195, T30077; 5 pages
Published Online:
March 1, 2011
Citation
Tokumasu, T, & Yoshida, T. "A Molecular Dynamics Study for Diffusivity of Proton in Polymer Electrolyte Membrane." Proceedings of the ASME/JSME 2011 8th Thermal Engineering Joint Conference. ASME/JSME 2011 8th Thermal Engineering Joint Conference. Honolulu, Hawaii, USA. March 13–17, 2011. T30077. ASME. https://doi.org/10.1115/AJTEC2011-44195
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