Molecular Simulations of Low-Shrinkage Dental Resins Containing Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS)

Nanocomposites of methacrylate-based polyhedral oligomeric silsesquioxane (POSS) are used as resins in dentistry to fill dental cavities. In this article, molecular dynamics simulations (MDS) are used to study and understand the interactions of monofunctional and multifunctional methacrylate groups on hybrid resins containing POSS additives for dental applications. These interactions are further related to the structural properties of the nanocomposites, which in turn affect their macro-properties that are important, especially when used for specific uses such as dental resins. For monofunctional methacrylate, nanocomposite of methacryl isobutyl POSS (MIPOSS) and for multifunctional methacrylate, methacryl POSS (MAPOSS) are used in this study. Molecular dynamic simulations (MDS) are performed on both MIPOSS and MAPOSS systems by varying the amount of POSS. On a weight percent basis, 1%, 3%, 5%, and 10% POSS are added to the resin. Density calculations, stress–strain, and powder diffraction simulations are used to evaluate the macro-properties of these nanocomposites and compare them with the experimental findings reported in the literature. The observations from the simulation results when compared to the experimental results show that MDS can be efficiently used to design, analyze, and simulate new nanocomposites of POSS.