Molecular dynamics simulations of Li- and Na-Nafion membranes

Daniel Brandell; Alar Ainla; Anti Liivat; Alvo Aabloo

doi:10.1117/12.658633

17 March 2006 Molecular dynamics simulations of Li- and Na-Nafion membranes

Daniel Brandell, Alar Ainla, Anti Liivat, Alvo Aabloo

Proceedings Volume 6168, Smart Structures and Materials 2006: Electroactive Polymer Actuators and Devices (EAPAD); 61680G (2006) https://doi.org/10.1117/12.658633
Event: SPIE Smart Structures and Materials + Nondestructive Evaluation and Health Monitoring, 2006, San Diego, California, United States

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.

Citation Download Citation

Daniel Brandell, Alar Ainla, Anti Liivat, and Alvo Aabloo "Molecular dynamics simulations of Li- and Na-Nafion membranes", Proc. SPIE 6168, Smart Structures and Materials 2006: Electroactive Polymer Actuators and Devices (EAPAD), 61680G (17 March 2006); https://doi.org/10.1117/12.658633

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