Mechanical properties and glass transition temperature of metal-organic framework-filled epoxy resin: A molecular dynamics study

The effect of ZIF-8 (zeolitic imidazolate framework-8) nanoparticles on the mechanical properties of thermoset epoxy-based nanocomposite is investigated using molecular dynamic (MD) simulation. To investigate the effect of the force field type on the results, the mechanical properties and glass transition temperature (Tg) of pure EPON862-TETA polymer were compared at various temperatures using UFF and COMPASS force fields. The results showed that the COMPASS force field provided better simulation results for systems containing polymers. To investigate the effect of ZIF-8 nanoparticle and its size, three simulation boxes were constructed containing cross-linked epoxy resin and ZIF-8 with different sizes while maintaining a weight ratio of 90:10. The mechanical properties and glass transition temperature were calculated for the epoxy/ZIF-8 nanocomposite. The results indicated that adding ZIF-8 nanoparticles improves the Tg, as well as Young's modulus, bulk modulus, and shear modulus at different temperatures compared to the pure epoxy resin.