Simulation of dental resin monomer mixtures

Abstract

In this work, molecular dynamics simulations of Bis-GMA/TEGDMA resin systems were carried out to investigate the rheological and dynamic properties of dental materials. The effect of the resin diluent monomer TEGDMA content rd on the viscosity and diffusion behaviors of the resin monomer mixtures was studied as well. The viscosity of the resin monomer mixture was calculated using the Green-Kubo method. It was shown that the mixture viscosity decreases apparently with rd, showing good agreements with experiments. Moreover, the diffusion coefficient of the Bis-GMA/TEGDMA monomer mixtures was evaluated, and it rises from 0.273 × 10−11 m/s to 9.710 × 10−11 m/s as rd increases from 0 to 100 wt%. In particular, as rd is ˂ 50 wt%, the diffusion dynamics of the resin monomer system was significantly suppressed due to the rigid benzene rings and hydroxyl groups in Bis-GMA. On the other hand, the diffusion coefficient of the materials increases rapidly with rd at rd ˃ 50 wt%. The findings in this work are believed to improve the atomic/molecular scale understanding of the rheological and dynamic performances of Bis-GMA/TEGDMA dental materials.