Molecular dynamic study of abrasive wear, viscosity and moduli of UDMA: A component of dental composite

Abstract

Among the dental composites, Urethane Dimethacrylate (UDMA) is commonly used as a component in treating oral complications. Many molecular dynamics approaches are used to understand the behaviour of the material at room temperature as well as at higher temperatures to get a better insight after comparison with experimental values at the atomic level. There are three critical physical properties associated with these components, like abrasive wear, viscosity, and moduli, which play an essential role in determining the treatment and can be computed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), the general-purpose quantum chemistry program package (ORCA), and the General Utility Lattice Program (GULP) molecular dynamics methods. A radial distribution function plot is generated using visual molecular dynamics (VMD) for UDMA and BisGMA. A comparison of these parameters with BisGMA, another component of dental composites, along with experimental results, is carried out in the present investigation. Further, since radiation also matters for settling the materials in dental treatment, we have computed absorption spectra from 200 nm to 800 nm using LAMMPS/ORCA.