Molecular modeling analyses for polypropylene/zinc oxide nanocomposite

Abstract

© 2020 by the authors. Molecular modeling is an important tool for elucidating the electronic properties of polymers as well as polymers interacting with metal oxides. In this sense, Polypropylene (PP) is a synthetic and thermoplastic polymer with high electrical resistivity. A computational study based on density functional theory was established to study the effect of the addition of metal oxide such as zinc oxide (ZnO) on the electronic properties of PP. DFT theory at B3LYB/6-311g (d, p) level was chosen to study PP electronic properties and PP/ZnO nanocomposite. According to the results of total dipole moment (TDM) and HOMO/LUMO bandgap energy calculations, the studied model structures' reactivity for nanocomposite increased due to the addition of metal oxide. The values of the energy bandgap decreased due to the interaction of metal oxide with the original polymer.