TY - GEN
T1 - Proton transfer in polymer electrolyte membrane by molecular dynamics method
AU - Tokumasu, Takashi
PY - 2011
Y1 - 2011
N2 - 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.
AB - 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.
KW - Diffusivity
KW - Membrane
KW - Molecular dynamics
KW - Proton transfer
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U2 - 10.1115/FuelCell2011-54963
DO - 10.1115/FuelCell2011-54963
M3 - Conference contribution
AN - SCOPUS:84881632369
SN - 9780791854693
T3 - ASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology. Collocated with ASME 2011 5th International Conference on Energy Sustainability, FUELCELL 2011
SP - 869
EP - 873
BT - ASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology. Collocated with ASME 2011 5th International Conference on Energy Sustainability, FUELCELL 2011
T2 - ASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology. Collocated with ASME 2011 5th International Conference on Energy Sustainability, FUELCELL 2011
Y2 - 7 August 2011 through 10 August 2011
ER -
