Surface interaction energy simulation of TiO2 and SiO2-TiO2 layers with Epoxy resin

Molecular dynamics simulation was used to calculate interaction energy between titania, titania-silica nanoparticles, and epoxy (EP) resin. Detailed simulations were performed with material studio software, Forcite module, using Build layer section, creating relatively simple surface models of epoxy resin and TiO2, TiO2-SiO2. Two cell models obtained were applied to calculate the surface interaction energy. The simulated results are in good agreement with the experimental data, confirming the ability to employ the described MD method in the theoretical evaluation of the interaction between various nanofiller and the EP resin.