Atomistic simulation of conduction and diffusion processes in nafion polymer electrolyte and experimental validation

Xiangyang Zhou, Zhen Chen, Francisco Delgado, Danny Brenner, Rajiv Srivastava

Research output: Contribution to journalArticle

41 Scopus citations

Abstract

Conduction and diffusion processes in Nafion 117 polymer electrolyte were analyzed using all-atom molecular dynamics models. The diffusivity of methanol, water, hydronium, and proton in Nafion and the conductivity of Nafion were evaluated in a wide range of temperatures from 20 to 120°C for various water contents (λ=3.0, 13.0, and 22.0). To validate the simulation results, the conductivity of Nafion was evaluated using a four-probe conductivity measurement apparatus at temperatures from 20 to 120°C in humidified air (RH=50 to 100%) and in liquid water. The permeability of methanol in Nafion was evaluated using a high-temperature membrane diffusion cell. The calculated values and experimental results are generally in good agreement with maximum differences within 50% at room temperature or 100% at higher temperatures.

Original languageEnglish (US)
Pages (from-to)B82-B87
JournalJournal of the Electrochemical Society
Volume154
Issue number1
DOIs
StatePublished - Jan 1 2007

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry

Fingerprint Dive into the research topics of 'Atomistic simulation of conduction and diffusion processes in nafion polymer electrolyte and experimental validation'. Together they form a unique fingerprint.

  • Cite this