Atomistic study of proton hopping mechanism in hydrated Nafion membrane

Takuya Mabuchi; Takashi Tokumasu

doi:10.1109/INEC.2014.7460325

Atomistic study of proton hopping mechanism in hydrated Nafion membrane

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English
Title of host publication	2014 IEEE International Nanoelectronics Conference, INEC 2014
Publisher	Institute of Electrical and Electronics Engineers Inc.
ISBN (Electronic)	9781479950379
DOIs	https://doi.org/10.1109/INEC.2014.7460325
Publication status	Published - 2016 Apr 26
Event	IEEE International Nanoelectronics Conference, INEC 2014 - Sapporo, Japan Duration: 2014 Jul 28 → 2014 Jul 31

Other

Other	IEEE International Nanoelectronics Conference, INEC 2014
Country	Japan
City	Sapporo
Period	14/7/28 → 14/7/31

Keywords

Empirical Valence Bond Model
Molecular Dynamics
Nafion
Polymer Electrolyte Fuel Cell

ASJC Scopus subject areas

Electrical and Electronic Engineering

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title = "Atomistic study of proton hopping mechanism in hydrated Nafion membrane",

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.",

keywords = "Empirical Valence Bond Model, Molecular Dynamics, Nafion, Polymer Electrolyte Fuel Cell",

author = "Takuya Mabuchi and Takashi Tokumasu",

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doi = "10.1109/INEC.2014.7460325",

language = "English",

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AU - Mabuchi, Takuya

AU - Tokumasu, Takashi

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N2 - 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.

AB - 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.

KW - Empirical Valence Bond Model

KW - Molecular Dynamics

KW - Nafion

KW - Polymer Electrolyte Fuel Cell

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Y2 - 28 July 2014 through 31 July 2014

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Atomistic study of proton hopping mechanism in hydrated Nafion membrane

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