Due to the considerable increasing applications of nanoparticle base polymer nanocomposites, herein, the thermo-mechanical properties of polystyrene (PS) based nanocomposites reinforced by CaCO3 nanoparticle (CaCO3/PS nanocomposite) are investigated based on the molecular dynamics (MD) simulations. To this end, the interaction energy between PS matrix and CaCO3 nanoparticle is calculated and analyzed in order to investigate the interfacial compatibility and the binding strength. Then, the mechanical properties of CaCO3/PS nanocomposite, i.e. elastic constants, Young's modulus, shear modulus, and Poisson's ratio are calculated as well as its thermal conductivity. The simulations are performed for various weight fractions of CaCO3 nanoparticle, in which the best thermo-mechanical properties are obtained for the highest weight fraction. The obtained results indicate that the higher binding energy between nanoparticle and polymer matrices leads to the more improved properties due to the stronger interaction forces between PS matrix and CaCO3 nanoparticle. Finally, in order to achieve a benchmark study on the thermo-mechanical analysis of similar nanocomposites in the further studies, some experimental tests are performed and the results prove the validity of current MD study on predicting the thermo-mechanical properties of such nanocomposite.
