Car-Parrinello molecular dynamics was also used to investigate structural coupling of interfacial ions to inclusions in nanocomposites. All structures were equilibrated to 400K using a Nosé-Hoover thermostat for a time of 4 × 10 4 a.u. before the thermostat was removed and the NVE ensemble sampled for a time of another 8 × 10 4 a.u. Mean square displacements of ions were calculated for the NVE ensemble using the python wrapper of the analisi code, version 0.5.0.[37]