Mechanical study and molecular dynamics simulation on polycarbonate nanocomposite with carbon black and SnO2.

In this work, SnO2 and carbon black (CB) nanoparticles (NPs) were used to improve the physical and mechanical properties of polycarbonate films (PC) for industrial applications. Raman spectroscopy proved the successful inclusion of the fillers within the polymeric-based nanocomposites, with a suitable dispersion without changes in the structure and morphology of PC as denoted by scanning electron microscopy (SEM) and X-ray diffraction (XRD). After doping of the PC-based nanocomposites with CB, SnO2 and CB/SnO2 NPs, both the polymer hardness and the elastic modulus of the composites were observed to increase, with the highest value achieved for PC/CB-doped ones. Thermal gravimetric analysis (TGA) and differential scanning calorimetry (DTG) indicated changes in the thermal properties of the polymer composites upon NP doping. Finally, molecular dynamics simulations were used to gain a better understanding about the interactions of PC and NPs in the nanocomposites. Simulation data obtained were in good agreement with experimental ones, which indicates that simulations can be an efficient toll in order to perform a preliminary high-throughput screening of diverse physico-chemical properties of polymeric-based nanocomposites bearing NP fillers before experimental development. [ABSTRACT FROM AUTHOR]