A Molecular Dynamics Simulation Study On The Thermoelastic Properties Of Poly-Lactic Acid Stereocomplex Nanocomposites

In this study, the thermoelastic properties of poly lactic acid (PLA) based nanocomposites are predicted by molecular dynamics (MD) simulation and a micromechanics model. The stereocomplex mixed with L-lactic acid (PLLA) and D-lactic acid (PDLA) is modeled as matrix phase and a single walled carbon nanotube is embedded as reinforcement. The glass transition temperature, elastic moduli and thermal expansion coefficients of pure matrix and nanocomposites unit cells are predicted though ensemble simulations according to the hydrolysis. In micromechanics model, the double inclusion (D-I) model with a perfect interface condition is adopted to predict the properties of nanocomposites at the same composition. It is found that the stereocomplex nanocomposites show prominent improvement in thermal stability and interfacial adsorption regardless of the hydrolysis. Moreover, it is confirmed from the comparison of MD simulation results with those from the D-I model that the interface between CNT and the stereocomplex matrix is slightly weak in nature.