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Molecular dynamics study on the effect of Lewis acid centers in poly(ethylene oxide)/LiClO4 polymer electrolyte.

Molecular dynamics simulations employing a polarizable force field have been performed for the model poly(ethylene oxide)/LiClO(4) electrolytes with boron or aluminum centers. Influence of Lewis acid centers on radial distribution functions, coordination numbers, percentage of free cations, diffusion coefficients and conductivity has been investigated. Results confirm the effect of acid centers on ion complexation and show that the properties of the electrolyte result from interplay of different interactions.