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Proceedings Paper

Molecular dynamics simulations of Li- and Na-Nafion membranes
Author(s): Daniel Brandell; Alar Ainla; Anti Liivat; Alvo Aabloo
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Paper Abstract

Molecular Dynamics (MD) techniques have been used to study the structure and dynamics of hydrated Li- and Na-Nafion membranes. The membranes were generated using a Monte Carlo-approach for Nafion 117 oligomers of Mw = 1100 and with water contents of 7.5 and 20 % by weight, equivalent to 5 and 15 water molecules per sulfonate group, respectively. After equilibration, local structural properties and dynamical features such as coordination, cluster stability, solvation and ion conductivity were studied. In a comparison between the two cationic systems, it is shown that the Na-Nafion system is more sensitive than Li-Nafion to the level of hydration, and also show higher ion conductivity. The ionic conductivity is shown to increase with higher level of hydration.

Paper Details

Date Published: 17 March 2006
PDF: 9 pages
Proc. SPIE 6168, Smart Structures and Materials 2006: Electroactive Polymer Actuators and Devices (EAPAD), 61680G (17 March 2006); doi: 10.1117/12.658633
Show Author Affiliations
Daniel Brandell, Uppsala Univ. (Sweden)
Alar Ainla, Tartu Ülikool (Estonia)
Anti Liivat, Uppsala Univ. (Sweden)
Alvo Aabloo, Tartu Ülikool (Estonia)


Published in SPIE Proceedings Vol. 6168:
Smart Structures and Materials 2006: Electroactive Polymer Actuators and Devices (EAPAD)
Yoseph Bar-Cohen, Editor(s)

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