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

C.M.R. Madhuranthakam, S. Pandiyan, O. Chaalal, A. Elkamel

Research output: Contribution to journalArticlepeer-review

Abstract

Methacrylate-based polyhedral oligomeric silsesquioxane (POSS) is one of the new composites used as a dental resin. Both monofunctional methacryl isobutyl POSS (MIPOSS) and multifunctional 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 performed 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 restorations. 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. © 2023 by the authors.
Original languageBritish English
JournalPolym.
Volume15
Issue number20
DOIs
StatePublished - 2023

Keywords

  • cluster analysis
  • diffusion coefficient
  • methacrylate POSS
  • molecular simulations
  • water sorption
  • Cluster analysis
  • Filling
  • Hydrogen bonds
  • Matrix algebra
  • Molecular dynamics
  • Molecules
  • Resins
  • Restoration
  • Sorption
  • Dental resins
  • Dental restorations
  • Dynamics simulation
  • Isobutyl
  • Methacrylate polyhedral oligomeric silsesquioxane
  • Molecular simulations
  • Polyhedral oligomeric silsesquioxanes
  • Property
  • Water molecule
  • Water sorption
  • Diffusion

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