Molecular dynamics simulation of water permeation through the Nafion membrane

In this paper, the process of water permeation through Nafion membrane is investigated in the atomistic scale. Classic molecular dynamics (MD) simulation is carried out to determine the diffusion of water through the Nafionmembrane. Interfacial transport is investigated with non-equilibrium MD simulation. Results indicate that the self-diffusion coefficients increase linearly with water content and agree well with the nuclear magnetic resonance (NMR) experimental results. The interfacial transport coefficients weakly depend on the water contents for high hydration levels and the interfacial resistance can be neglected compared with the diffusion resistance.