Abstract
The effects of water cluster structures on the PT properties have been investigated using reactive molecular dynamics (MD) simulations. The two-state empirical valence bond (aTS-EVB) model was used to allow proton transport (PT) phenomena including the Grotthuss mechanism to be simulated within the simplicity of the theoretical framework in MD simulations. The systems were constructed to reproduce the experimentally proposed hydrophilic cluster structures (the cylinder model, the lamellar model, and the sphere-rod model) in the Nafion systems. The diffusion coefficients in each dimension were estimated to characterize PT properties. It was found that proton diffusion strongly correlates with the cluster size as well as the type of cluster models. The proton diffusion in the lamellar model is higher than that in the other two types of models when the water volumes are the same. In addition, the rod radius in the sphere-rod model, i.e., the bottleneck of the cluster domain, strongly affects the proton diffusion, suggesting that the rod radius, regardless of the sphere radius, is a dominant factor for the proton diffusion in the sphere-rod model.
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