Study of Water Sorption in Methacryl-Based Polyhedral Oligomeric Silsesquioxane (POSS) Dental Composites Using Molecular Dynamics Simulations

Abstract

Abstract: Methacrylate-based polyhedral oligomeric silsesquioxane (POSS) is one of the new com posites used as a dental resin. Both monofunctional methacryl isobutyl POSS (MIPOSS) and mul tifunctional methacryl POSS (MAPOSS) are reported to be possible resins that possess the desired properties for using them as dental resins. Our group’s previous comparative study on these two resins showed that the MAPOSS composite has superior mechanical properties compared with the MIPOSS composite. In this article, molecular dynamic simulations (MD simulations) are per formed to study the water sorption in these two composites. Water sorption in dental composites can have several effects on the material properties, performance, and longevity of dental restora tions. Water sorption in MAPOSS and MIPOSS composites is analyzed by studying the hydrogen bonding, cluster analysis, density projection calculations, and diffusion coefficient calculation of water molecules within the resin matrix. MD simulations results are further used to understand the interaction of water molecules with the resin matrix comprehensively, which governs the composite’s mechanical properties. The water sorption study showed that the MAPOSS composite has less water sorption capacity than the MIPOSS composite. The practical significance of this study is to find properties that affect dental restoration and longevity, which can help in the design of better materials for dental applications.

Keywords: cluster analysis; diffusion coefficient; methacrylate POSS; molecular simulations; water sorption.