Atomistic study of proton hopping mechanism in hydrated Nafion membrane

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

Abstract

We have investigated the transport phenomena of hydronium ions and water molecules in the nanostructure of hydrated Nafion membrane by systematically changing the hydration level using classical molecular dynamics simulations. The new empirical valence bond (EVB) model is developed in order to improve the description of proton mobility in both aqueous and Nafion environments. The new EVB model predicts a significantly enhanced transport in comparison with previous hopping models as well as the classical hydronium diffusion, which largely improves the agreement with the available experimental data. We have determined diffusion coefficients of hydronium ions and water molecules in hydrated Nafion membrane as a function of hydration level to investigate the impact of the Grotthuss mechanism on the proton transport property. Proton hopping mechanism was found to become more significant at higher hydration levels.

Original languageEnglish
Title of host publication2014 IEEE International Nanoelectronics Conference, INEC 2014
PublisherInstitute of Electrical and Electronics Engineers Inc.
ISBN (Electronic)9781479950379
DOIs
Publication statusPublished - 2016 Apr 26
EventIEEE International Nanoelectronics Conference, INEC 2014 - Sapporo, Japan
Duration: 2014 Jul 282014 Jul 31

Other

OtherIEEE International Nanoelectronics Conference, INEC 2014
CountryJapan
CitySapporo
Period14/7/2814/7/31

Keywords

  • Empirical Valence Bond Model
  • Molecular Dynamics
  • Nafion
  • Polymer Electrolyte Fuel Cell

ASJC Scopus subject areas

  • Electrical and Electronic Engineering

Fingerprint Dive into the research topics of 'Atomistic study of proton hopping mechanism in hydrated Nafion membrane'. Together they form a unique fingerprint.

Cite this