Thermal properties of poly(lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations

Poly(lactic acid) (PLA) fumed silica nanocomposites were prepared by twin-screw extruder. Thermal properties were investigated by experiments and molecular dynamics simulations. Differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA) were used and 1.34 °C increase of the glass transition temperature (Tg) and 12 °C improvement of thermal stability were observed for PLA-silica nanocomposites as compared to neat PLA. Molecular dynamics simulations (NPT ensemble) were carried out using modified OPLS-AA force field, and Tg and root-mean-square radii of gyration (Rg) were calculated. A good agreement between the simulation results and experiments was obtained.