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Title: A molecular dynamics study of proton hopping in nafion membrane
Authors: Mabuchi, T
Tokumasu, T
4th Micro and Nano Flows Conference (MNF2014)
Keywords: Molecular Dynamics;Polymer Electrolyte Fuel Cell;Nafion
Issue Date: 2014
Publisher: Brunel University London
Citation: 4th Micro and Nano Flows Conference, University College London, UK, 7-10 September 2014, Editors CS König, TG Karayiannis and S. Balabani
Series/Report no.: ID 34
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. It was also found that a proton-hopping mechanism has a small effect on the diffusivity of water molecules for various hydration levels.
Description: This paper was presented at the 4th Micro and Nano Flows Conference (MNF2014), which was held at University College, London, UK. The conference was organised by Brunel University and supported by the Italian Union of Thermofluiddynamics, IPEM, the Process Intensification Network, the Institution of Mechanical Engineers, the Heat Transfer Society, HEXAG - the Heat Exchange Action Group, and the Energy Institute, ASME Press, LCN London Centre for Nanotechnology, UCL University College London, UCL Engineering, the International NanoScience Community,
ISBN: 978-1-908549-16-7
Appears in Collections:Brunel Institute for Bioengineering (BIB)
The Brunel Collection

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