Atomistic study of proton hopping mechanism in hydrated Nafion membrane

研究成果: Conference contribution

抄録

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.

本文言語English
ホスト出版物のタイトル2014 IEEE International Nanoelectronics Conference, INEC 2014
出版社Institute of Electrical and Electronics Engineers Inc.
ISBN(電子版)9781479950379
DOI
出版ステータスPublished - 2016 4 26
イベントIEEE International Nanoelectronics Conference, INEC 2014 - Sapporo, Japan
継続期間: 2014 7 282014 7 31

Other

OtherIEEE International Nanoelectronics Conference, INEC 2014
国/地域Japan
CitySapporo
Period14/7/2814/7/31

ASJC Scopus subject areas

  • 電子工学および電気工学

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