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

Takashi Tokumasu, Taiki Yoshida

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish
Title of host publicationASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
PublisherAmerican Society of Mechanical Engineers
ISBN (Print)9780791838921
DOIs
Publication statusPublished - 2011
EventASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 - Honolulu, HI, United States
Duration: 2011 Mar 132011 Mar 17

Publication series

NameASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011

Other

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

Keywords

  • Diffusivity
  • Membrane
  • Molecular dynamics
  • Proton transfer

ASJC Scopus subject areas

  • Energy Engineering and Power Technology

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  • Cite this

    Tokumasu, T., & Yoshida, T. (2011). A molecular dynamics study for diffusivity of proton in polymer electrolyte membrane. In ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 (ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011). American Society of Mechanical Engineers. https://doi.org/10.1115/ajtec2011-44195