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A widely accepted model for the solid-state structure of Nafion has not been given due to the low crystallinity and complexity of co-organized crystalline and ionic domains. This complex phase-separated morphology has been the target of several investigations which led to different models. The cluster-network model of Gierke et al. can be considered as the most widely referenced model. Based on small-angle X-ray scattering (SAXS) studies and several further assumptions, the model proposes that there are clusters of sulfonate terminated side chains that are organized as inverted micelles. These micelles are interconnected by a network of short and narrow channels which allow water and ion transport. So far, Nafion polymer morphology is has not be recognized. It makes us go further to explore its true structure.
In this study, we use molecular dynamics simulation to investigate the movement situations of short chain Nafion monomers at various levels of hydration. When the distance between two Nafion monomers is enough close, we generate the new Netted of them. These new Netted makes Nafion into an irregular net configuration. In order to compare the difference between netted and free system, we analyze the RDF volume, density, diffusion coefficient and radial distribution function of the two systems. These analysis results also clearly show the difference of two systems.