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...

Full description

Saved in:
Bibliographic Details
Published in:Polymers 2023-01, Vol.15 (2), p.432
Main Authors: Madhuranthakam, Chandra Mouli R, Pandiyan, Sudharsan, Elkamel, Ali
Format: Article
Language:English
Subjects:
Additives
Bisphenol A
Composite materials
Dental cement
Dental materials
Molecular dynamics
Nanocomposites
Polyhedral oligomeric silsesquioxane
Polymerization
Polymers
Resins
Simulation
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:2073-4360
2073-4360
DOI:10.3390/polym15020432