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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 decreased to 0.273 eV leading to further improvement in the electronic properties. The molecular electrostatic potential (MESP) and quantitative structure activity relationship (QSAR) studies revealed that surface modification of PTFE with ZnO and SiO₂ increased its electrical and thermal stability. The improved PTFE/ZnO/SiO₂ composite can, therefore, be used as a self-cleaning layer for astronaut suits based on the findings of relatively high mobility, minimal reactivity to the surrounding environment, and thermal stability.

SUBMITTER: Ezzat HA

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

REPOSITORIES: biostudies-literature

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DFT and QSAR studies of PTFE/ZnO/SiO<sub>2</sub> nanocomposite.

Ezzat Hend A HA Hegazy Maroof A MA Ghoneim Rasha R Zahran Heba Y HY Yahia Ibrahim S IS Elhaes Hanan H Refaat Ahmed A Ibrahim Medhat A MA

Scientific reports 20230615 1

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), SiO<sub>2</sub> 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 dip ...[more]

PMID: 37322021

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Project description:Fabrication of ZnO nanoparticles (NPs) via green process has received enormous attention for its application in biomedicine. Here, a simple and cost-effective green route is reported for the synthesis of ZrO2-doped ZnO/reduced graphene oxide nanocomposites (ZnO/ZrO2/rGO NCs) exploiting ginger rhizome extract. Our aim was to improve the anticancer performance of ZnO/ZrO2/rGO NCs without toxicity to normal cells. The preparation of pure ZnO NPs, ZnO/ZrO2 NCs, and ZnO/ZrO2/rGO NCs was confirmed by transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), photoluminescence (PL), and dynamic light scattering (DLS). XRD spectra of ZnO/ZrO2/rGO NCs exhibited two distinct sets of diffraction peaks, ZnO wurtzite structure, and ZrO2 phases (monoclinic + tetragonal). The SEM and TEM data show that ZrO2-doped ZnO particles were uniformly distributed on rGO sheets with the excellent quality of lattice fringes without alterations. PL spectra intensity and particle size of ZnO decreased after ZrO2-doping and rGO addition. DLS data demonstrated that green prepared samples show excellent colloidal stability in aqueous suspension. Biological results showed that ZnO/ZrO2/rGO NCs display around 3.5-fold higher anticancer efficacy in human lung cancer (A549) and breast cancer (MCF7) cells than ZnO NPs. A mechanistic approach suggested that the anticancer response of ZnO/ZrO2/rGO NCs was mediated via oxidative stress evident by the induction of the intracellular reactive oxygen species level and the reduction of the glutathione level. Moreover, green prepared nanostructures display good cytocompatibility in normal cell lines; human lung fibroblasts (IMR90) and breast epithelial (MCF10A) cells. However, the cytocompatibility of ZnO/ZrO2/rGO NCs in normal cells was better than those of pure ZnO NPs and ZnO/ZrO2 NCs. Augmented anticancer potential and improved cytocompatibility of ZnO/ZrO2/rGO NCs was due to ginger extract mediated beneficial synergism between ZnO, ZrO2, and rGO. This novel investigation emphasizes the significance of medicinal herb mediated ZnO-based NCs synthesis for biomedical research.

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

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DFT and QSAR studies of PTFE/ZnO/SiO<sub>2</sub> nanocomposite.

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

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DFT and QSAR studies of PTFE/ZnO/SiO<sub>2</sub> nanocomposite.

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