Proton transfer in polymer electrolyte membrane by molecular dynamics method

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 2011 9th International Conference on Fuel Cell Science, Engineering and Technology. Collocated with ASME 2011 5th International Conference on Energy Sustainability, FUELCELL 2011
Pages869-873
Number of pages5
DOIs
Publication statusPublished - 2011 Dec 1
EventASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology. Collocated with ASME 2011 5th International Conference on Energy Sustainability, FUELCELL 2011 - Washington, DC, United States
Duration: 2011 Aug 72011 Aug 10

Publication series

NameASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology. Collocated with ASME 2011 5th International Conference on Energy Sustainability, FUELCELL 2011

Conference

ConferenceASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology. Collocated with ASME 2011 5th International Conference on Energy Sustainability, FUELCELL 2011
Country/TerritoryUnited States
CityWashington, DC
Period11/8/711/8/10

Keywords

  • Diffusivity
  • Membrane
  • Molecular dynamics
  • Proton transfer

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Fuel Technology
  • Renewable Energy, Sustainability and the Environment

Fingerprint

Dive into the research topics of 'Proton transfer in polymer electrolyte membrane by molecular dynamics method'. Together they form a unique fingerprint.

Cite this