On Computational Model of Nafion Membrane with Molecular Dynamic Method
To clarify the effect of loading conditions on mechanical behavior of Nafion membrane, at first, molecular dynamic (MD) method is employed to constitute the computational models for Nafion membranes under periodic loading condition and for Nafion membrane under LJ flat wall loading condition. And then, a series of MD simulations are performed for Nafion membrane under different relative humidity (RH) circumstance. It is found that the computational results of the model under LJ flat wall loading condition gives a good agreement with the experimental result and is useful for the discussion on the localization of molecular chains at microscopic region.
Prof. Alexander M. Korsunsky, Chobin Makabe and Emma Wang
I. Riku et al., "On Computational Model of Nafion Membrane with Molecular Dynamic Method", Key Engineering Materials, Vol. 775, pp. 536-541, 2018