DFT and QSAR studies of PTFE/ZnO/SiO₂ nanocomposite.

ABSTRACT: Polytetrafluoroethylene (PTFE) is one of the most significant fluoropolymers, and one of the most recent initiatives is to increase its performance by using metal oxides (MOs). Consequently, the surface modifications of PTFE with two metal oxides (MOs), SiO₂ and ZnO, individually and as a mixture of the two MOs, were modeled using density functional theory (DFT). The B3LYPL/LANL2DZ model was used in the studies conducted to follow up the changes in electronic properties. The total dipole moment (TDM) and HOMO/LUMO band gap energy (∆E) of PTFE, which were 0.000 Debye and 8.517 eV respectively, were enhanced to 13.008 Debye and 0.690 eV in the case of PTFE/4ZnO/4SiO₂. Moreover, with increasing nano filler (PTFE/8ZnO/8SiO₂), TDM changed to 10.605 Debye and ∆E

SUBMITTER: Ezzat HA 

PROVIDER: S-EPMC10272118 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature