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

研究成果: Conference contribution

1 被引用数 (Scopus)

抄録

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.

本文言語English
ホスト出版物のタイトルPolymer Electrolyte Fuel Cells 11
出版社Electrochemical Society Inc.
ページ2115-2123
ページ数9
1
ISBN(電子版)9781607682547
ISBN(印刷版)9781607682547
DOI
出版ステータスPublished - 2011
イベント11th Polymer Electrolyte Fuel Cell Symposium, PEFC 11 - 220th ECS Meeting - Boston, MA, United States
継続期間: 2011 10 92011 10 14

出版物シリーズ

名前ECS Transactions
番号1
41
ISSN(印刷版)1938-5862
ISSN(電子版)1938-6737

Other

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

ASJC Scopus subject areas

  • 工学(全般)

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