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

Molecular dynamics (MD) simulation is adopted to investigate the physical properties of a novel dental nano-composite resin with poly-functional polyhedral oligomeric silsesquioxane (POSS). An improved method is proposed to model the cross-link polymer. The quality of the proposed technique is verified by wide X-ray scattering (WXRS) and volume–temperature behavior. The excellent agreement proves the accuracy of the models and the force field. Mechanical properties and volume shrinkage of various POSS weight-percentage resins are predicted, and the results are also compared with available experimental data. Further analysis provides some molecular insight about the effect of POSS on the dental composite resin. The improved method could be employed in further research of new cross-link dental materials with complex structures.