Molecular dynamic simulation of transport processes in Nafion polymer electrolyte and experimental validation

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

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

Abstract

Molecular dynamic simulation models have been developed to investigate microscopic transport processes in Nafion polymer electrolyte. 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). In order 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 and at relative humidity from 30 to 100%. The permeability of methanol in Nafion was evaluated using a high temperature membrane diffusion cell. The differences between calculated conductivity results and measurement results were within 10% at room temperature but gradually increased with temperature. Computational permeability results were in good agreement with the experimental results within the confidence intervals. copyright The Electrochemical Society.

Original languageEnglish (US)
Title of host publicationProton Exchange Membrane Fuel Cells V, In Honor of Supramaniam Srinivasan
Pages559-569
Number of pages11
Edition6
DOIs
StatePublished - Dec 1 2005
Event208th Meeting of the Electrochemical Society - Los Angeles, CA, United States
Duration: Oct 16 2005Oct 21 2005

Publication series

NameECS Transactions
Number6
Volume1
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

Other208th Meeting of the Electrochemical Society
CountryUnited States
CityLos Angeles, CA
Period10/16/0510/21/05

ASJC Scopus subject areas

  • Engineering(all)

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  • Cite this

    Zhou, X., Chen, Z., Delgado, F., Brenner, D., & Srivastava, R. (2005). Molecular dynamic simulation of transport processes in Nafion polymer electrolyte and experimental validation. In Proton Exchange Membrane Fuel Cells V, In Honor of Supramaniam Srinivasan (6 ed., pp. 559-569). (ECS Transactions; Vol. 1, No. 6). https://doi.org/10.1149/1.2214526