Molecular dynamics simulation of a novel kind of polymer composite incorporated with polyhedral oligomeric silsesquioxane (POSS)

► An improved method, along with synthesis procedure, is proposed to model the cross-link polymer. ► The quality of the proposed technique is verified by wide X-ray scattering and volume-temperature behavior. ► The mechanical properties and the volumetric shrinkage were investigated and compared with experimental data. ► The results verify the method developed to construct POSS-polymer nano-composites.