Molecular dynamics investigation of structural and mechanical properties of silica nanorod reinforced dental resin composites

In this work, molecular dynamics simulations are conducted to investigate the structural and mechanical properties of dental materials, i.e., the silica nanorod reinforced Bis-GMA/TEGDMA resin composite. The effects of loading content and size of the silica nanorods on the composite stiffness were performed by examining resin chain conformation, hydrogen bonds and matrix/filler binding energy. It is revealed that the presence of the silica nanorod causes polymer chain expansion, endowing the resins with higher stiffness. Moreover, the volu-metric hydrogen bonds and binding energy increase considerably with the loading content, but decrease grad-ually with the diameter or show almost independence of the length. Furthermore, the composite moduli were quantified by the micromechanics models and the transverse moduli were well predicted by the Counto model, signifying a perfect bonding between the matrix and nanorod. The chain expansion and energetic matrix/filler interactions are believed to contribute to the significant mechanical reinforcement of the composites with the loading content. However, the length of the nanorod has a little effect on the composite moduli due to the unaltered interfacial interaction. In contrast, a smaller diameter is supposed to give a larger modulus, and this is not observed in this work due to the synergic effects of improved matrix/filler interaction and actual reduced filler volume fraction. The mechanical enhancement by the rod-like structures is more influenced by the loading content, but less so by the size of the nanorod, and it also exhibits superior mechanical performance as compared to nanoparticles. The findings thus extend the current understanding of the nanostructure and mechanical properties of silica nanorod reinforced dental resin composites from an atomic/molecular perspective.