Publication / ScienceDirect – Polymer : Thermal properties of poly(lactic acid) fumed silica nanocomposites: Experiments and molecular dynamics simulations

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

Jian Zhang^a, Jianzhong Lou^{, a,} , Shamsuddin Ilias^a, Parakalan Krishnamachari^a and Jizhong Yan^a

Polymer Volume 49, Issue 9, 29 April 2008, Pages 2381-2386

Abstract

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 (T_g) 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 T_g and root-mean-square radii of gyration (R_g) were calculated. A good agreement between the simulation results and experiments was obtained.

Keywords: Molecular simulation; Nanocomposites; Biodegradable polymers

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