Study of Structure–Property Relationships in Methacrylate-Functionalized POSS Nanocomposites Using Molecular Dynamics Simulations

Abstract:

Methacrylate-based polyhedral oligomeric silsesquioxane (POSS) nanocomposites have emerged as promising candidates for dental resin applications due to their tunable mechanical and sorption properties. In this study, molecular dynamics (MD) simulations are employed to investigate the structural and functional behavior of dental resins incorporating monofunctional methacryl isobutyl POSS (MIPOSS) and multifunctional methacryl POSS (MAPOSS). By varying POSS content (1–10 wt%), key macroscopic properties such as density, elastic moduli, and crystallinity are evaluated and compared with experimental data. Furthermore, water sorption behavior in both MAPOSS and MIPOSS composites is explored through hydrogen bonding analysis, density projection, and water diffusion coefficients. Results reveal that MAPOSS composites exhibit superior mechanical strength and lower water uptake compared to MIPOSS, indicating enhanced durability for dental applications. The findings demonstrate the effectiveness of MD simulations in guiding the rational design of advanced nanocomposites for long-lasting dental restorations.

• Periodical: Materials Science Forum (Volume 1196)
• Pages: 39-44
• DOI: https://doi.org/10.4028/p-S5pKh9
• Online since: June 2026
• Authors: Chandra Mouli R. Madhuranthakam*
• Keywords: Diffusion Coefficient, Elastic Modulus, Methacrylate POSS, Molecular Dynamics Simulations, Nanocomposite, Powder Diffraction, Water Sorption

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