Computational study of BisGMA: A component of dental resin material

Abstract

BisGMA, a crucial component of dental resin widely employed in oral care, undergoes an in-depth computational investigation in this study. Employing advanced computational tools such as Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and General Utility Lattice Program (GULP), we explore a wide range of physical parameters. These encompass the stress–strain variations, Young’s and linear moduli, pair distribution functions, RMSD trajectory analysis, enthalpy, entropy, elastic constants, self-energy, zero-point energy and optical and dielectric constants. This multifaceted analysis enhances our understanding on intricate correlation of this material, offering insights that are frequently challenging to obtain.