A molecular dynamics study for diffusivity of proton in polymer electrolyte membrane

Takashi Tokumasu, Taiki Yoshida

研究成果: Conference contribution

抄録

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.

本文言語English
ホスト出版物のタイトルASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
出版社American Society of Mechanical Engineers
ISBN(印刷版)9780791838921
DOI
出版ステータスPublished - 2011
イベントASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 - Honolulu, HI, United States
継続期間: 2011 3 132011 3 17

出版物シリーズ

名前ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011

Other

OtherASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
国/地域United States
CityHonolulu, HI
Period11/3/1311/3/17

ASJC Scopus subject areas

  • エネルギー工学および電力技術

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