Influence of nanoparticle surface chemistry on ion transport in polymer nanocomposite electrolytes
S Mogurampelly and V Ganesan, SOLID STATE IONICS, 286, 57-65 (2016).
Using atomistic molecular dynamics simulations, we study the ion diffusivities and conductivities of polyethylene oxide polymer electrolytes doped with LiBF4 salt and containing dispersed Al2O3 nanoparticles. We consider nanoparticles of two different surface chemistries: (a) containing acid rich surface sites (alpha-Al2O3): (b) containing roughly equal acidic and basic surface sites (gamma-Al2O3). We compare the,ionic diffusivities and conductivities of such systems with our earlier results Mogurampelly et al. Macromolecules 2015, 48, 27732786 for systems containing basic surface sites on the nanoparticles (beta-Al2O3). In the presence of alpha-Al2O3 and gamma- Al2O3 nanoparticles, we observe a monotonic decrease of ionic conductivities and mobilities with particle loading. These results are consistent with our earlier findings in the context of beta-Al2O3 nanoparticles. Our analysis identifies that the ionic mobilities and conductivities correlate with the combined effects of the changes in polymer segmental dynamics and the modifications in the local environment of ionic species arising from the introduction of nanoparticles. (C) 2015 Elsevier B.V. All rights reserved.
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