Analysis of proton and water transfer in PFSA membrane by molecular dynamics simulation

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

1 Citation (Scopus)

Abstract

Protons transfer in polyelectrolyte membrane by both Vehicle and Grotthus mechanisms. This study describes the property of proton and water transfer in perfluorosulfonic acid (PFSA) membrane using molecular dynamics (MD) simulation in view of both Vehicle and Grotthus mechanisms. To treat Grotthus mechanism, Empirical Valence Bond (EVB) method was introduced to MD simulation. The potential energy barrier of proton hopping in EVB method was adjusted to the computational result of Density Functional Theory (DFT) to replicate the experimental value of diffusion coefficient of oxonium ions in water. The transport property of water and oxonium ions in PFSA membrane was analyzed by such as Radial Distribution Function (RDF) and Mean Square Displacement (MSD) at different water contents. From this analysis, some perception of the structure of water cluster and the diffusivity of water and proton in PFSA membrane was derived.

Original languageEnglish
Title of host publicationPolymer Electrolyte Fuel Cells 11
Pages2115-2123
Number of pages9
Edition1
DOIs
Publication statusPublished - 2011 Dec 1
Event11th Polymer Electrolyte Fuel Cell Symposium, PEFC 11 - 220th ECS Meeting - Boston, MA, United States
Duration: 2011 Oct 92011 Oct 14

Publication series

NameECS Transactions
Number1
Volume41
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

Other11th Polymer Electrolyte Fuel Cell Symposium, PEFC 11 - 220th ECS Meeting
CountryUnited States
CityBoston, MA
Period11/10/911/10/14

ASJC Scopus subject areas

  • Engineering(all)

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