Dynamic, Transport, and Mechanical Properties of Polymer Nanocomposites and Nanocomposite Solid Polymer Electrolytes

Molecular dynamics simulations have been performed on PEO-based polymer nanocomposites and nanocomposite polymer electrolytes. MD simulations revealed that the PEO density is significantly perturbed by TiO2 surfaces, PEO and ion dynamics in the vicinity of nanoparticles was found to be intimately related to the structure of the solid nanoparticle surfaces, polymer-surface interactions and the nanoparticle surface area in contact with the polymer. Molecular dynamics simulations were coupled with the material point method calculations in order to allow prediction of mechanical properties of nanocomposites at length and time scales orders of magnitude larger than those accessible by molecular dynamics simulations.