We investigated dynamics of hydronium ions and methanol molecules in hydrated SPAES and blend membranes using molecular dynamics simulations with the COMPASS force field. In addition to calculating diffusion coefficients as a function of hydration level, we made and tested the amorphous cell with determined the composition of H2O molecules and H3O+ obtained from experimental. Water and methanol diffusion coefficients are considerably smaller at lower hydration levels and room temperature. The diffusion coefficient of Water and methanol molecules increases with increasing hydration level and is in good agreement with experiment. Analysis of pair correlation functions supports the experimental observation of membrane performance upon hydration as well the increase in water and methanol diffusion with increasing water contents

Comparison of ion transport property of the ion exchange membrane by molecular dynamic simulation

249th National Meeting (2015)

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