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 Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), general-purpose quantum chemistry program package (ORCA) and General Utility Lattice Program (GULP) molecular dynamics methods. 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 composite 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 region using LAMMPS/ORCA.