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

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.

Electronic and physical studies for Teflon FEP as a thermal control in low earth orbit reinforced with ZnO and SiO2 nanoparticles.

Fluorinated ethylene propylene (Teflon FEP) was used as external layer thermal insulator for Hubble Space Telescope (HST) and on the outside surfaces of space crafts in the low earth orbit (LEO). Teflon FEP was eroding as a result of exposure to atomic oxygen (AO) and different electromagnetic waves such as ultraviolet radiation and X-ray. Model molecules were used to simulate Teflon FEP and its interaction with other nanoparticles such as ZnO and SiO2. Density functional theory (DFT) was used to calculate model structures using B3LYP/LAN2DZ model. Molecular electrostatic potential as contour, band gap energy, and total dipole moment were computed for all models. Thermal stability properties were also studied for Teflon FEP both individually and interacted with ZnO and SiO2. Results showed that a layer of OZn and SiO2 on Teflon FEP, especially Teflon FEP + OZn + OSiO structure, improves the physical, chemical, thermal, and electrical stability of Teflon FEP, potentially acting as a corrosion-inhibiting layer.