Theoretical and Experimental Determination of Thermomechanical Properties of Epoxy-SiO 2 Nanocomposites.

Improvements in the thermomechanical properties of epoxy upon inclusion of well-dispersed SiO nanoparticles have been demonstrated both experimentally and through molecular dynamics simulations. The SiO was represented by two different dispersion models: dispersed individual molecules and as spherical nanoparticles. The calculated thermodynamic and thermomechanical properties were consistent with experimental results. Radial distribution functions highlight the interactions of different parts of the polymer chains with the SiO between 3 and 5 nm into the epoxy, depending on the particle size. The findings from both models were verified against experimental results, such as the glass transition temperature and tensile elastic mechanical properties, and proved suitable for predicting thermomechanical and physicochemical properties of epoxy-SiO nanocomposites.