Molecular dynamics study of proton transfer including Grotthus mechanism in polymer electrolyte membrane

Taiki Yoshida, Takashi Tokumasu

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

10 Citations (Scopus)

Abstract

This study describes the property of proton transfer in Nafion membrane analyzed by molecular dynamics (MD) simulation including both Vehicle and Grotthus mechanism. To treat Grotthus mechanism, Empirical Valence Bond (EVB) method was introduced to MD simulation. The potential energy barrier of proton hopping obtained by EVB method was adjusted to the computational result of Density Functional Theory (DFT). After adjusting EVB potential, it is confirmed that protons hop along the hydrogen bond network consecutively. The parameter for the simulation of Nafion membrane was water contents λ, which is defined as the ratio of water molecules and hydronium ions to sulfo groups, SO3-, obtained by λ=NH2O,H3O+/N SO3-. The changes of transferring properties and structure of molecules with the changes of λ were analyzed by Mean Square Displacement and Radial Distribution Function, respectively.

Original languageEnglish
Title of host publicationPolymer Electrolyte Fuel Cells 10, PEFC 10
Pages1055-1065
Number of pages11
Edition1 PART 2
DOIs
Publication statusPublished - 2010 Dec 1
Event10th Polymer Electrolyte Fuel Cell Symposium, PEFC 10 - 218th ECS Meeting - Las Vegas, NV, United States
Duration: 2010 Oct 102010 Oct 15

Publication series

NameECS Transactions
Number1 PART 2
Volume33
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

Other10th Polymer Electrolyte Fuel Cell Symposium, PEFC 10 - 218th ECS Meeting
CountryUnited States
CityLas Vegas, NV
Period10/10/1010/10/15

ASJC Scopus subject areas

  • Engineering(all)

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