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Home / Journal of Computational and Theoretical Nanoscience, Volume 14, Number 6

Effect of ZnO and TiO2 on the Reactivity of Some Polymers

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Both density functional theory (DFT) at B3LYP level and QSAR are conducted to study the effect of metal oxides on some polymers namely polyvinyl alcohol PVA, polyvinyl chloride PVC, polyvinylidene fluoride PVDF and polyaniline PANi. Both ZnO and TiO2 are supposed to interact with each polymer as hydrogen bonding branched to the end monomer of the studied polymers. Results indicate that, adding ZnO and TiO2 increases the reactivity of the studied polymers in terms the increase in the calculated total dipole moment and decreasing the calculated band gap energies of the studied polymers. QSAR descriptors confirm the obtained DFT results and indicate the reason for suitability of metal oxide nanocomposite for wide range of application including biological applications.

Keywords: DFT; Electronic Properties; PANi; PVA; PVC; PVDF; TiO2; ZnO

Document Type: Research Article

Affiliations: 1: Department of Physics, Faculty of Science, King Abdulaziz University, Jeddah, 21589, Kingdom of Saudi Arabia 2: Physics Department, Biophysics Branch, Faculty of Science, 11566 Ain Shams University, Cairo, Egypt 3: Physics Department, Faculty of Women for Arts, Science, and Education, Ain Shams University, 11757 Cairo, Egypt 4: Spectroscopy Department, National Research Centre, El-Bohouth St. 12622 Dokki, Giza, Egypt

Publication date: 01 June 2017

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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