A molecular dynamics study for the characteristics of proton transfer in polymer electrolyte membrane

Takashi Tokumasu, Taiki Yoshida

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

Abstract

These days Polymer Electrolyte Fuel Cell (PEFC) is the most developed fuel cell. A polymer electrolyte membrane (PEM) is used in PEFC. Its efficiency is proportional to the proton transferring efficiency, which depends on the nanoscale structure of water. In this study, the property of proton transfer was analyzed by Molecular Dynamics (MD) method including Grotthus mechanism by Empirical Valence Bond (EVB) method. Nafion membrane was adopted as PEM. The potential energy barrier of proton hopping obtained by EVB method was adjusted to reproduce the energy barrier obtained by Density Functional Theory (DFT). In MD simulation, the distribution of water in Nafion was firstly analyzed. The results showed that liquid molecules gather around sulfo groups. Next, the property of proton transfer was analyzed by Mean Square Displacement (MSD).

Original languageEnglish
Title of host publicationASME-JSME-KSME 2011 Joint Fluids Engineering Conference, AJK 2011
Pages353-357
Number of pages5
DOIs
Publication statusPublished - 2011 Dec 1
EventASME-JSME-KSME 2011 Joint Fluids Engineering Conference, AJK 2011 - Hamamatsu, Japan
Duration: 2011 Jul 242011 Jul 29

Publication series

NameASME-JSME-KSME 2011 Joint Fluids Engineering Conference, AJK 2011
Volume2

Other

OtherASME-JSME-KSME 2011 Joint Fluids Engineering Conference, AJK 2011
CountryJapan
CityHamamatsu
Period11/7/2411/7/29

ASJC Scopus subject areas

  • Fluid Flow and Transfer Processes

Fingerprint Dive into the research topics of 'A molecular dynamics study for the characteristics of proton transfer in polymer electrolyte membrane'. Together they form a unique fingerprint.

Cite this