ICMMS-2: Molecular Modeling Analyses of Polyvinyl Alcohol/ Sodium Alginate/ZnO Composite

Fahmy, Ahmed; Khafagy, Rasha M.; Elhaes, Hanan; Ibrahim, Medhat A.

doi:10.21608/ejchem.2021.55865.3184

ICMMS-2: Molecular Modeling Analyses of Polyvinyl Alcohol/ Sodium Alginate/ZnO Composite

Document Type : Original Article

Authors

¹ Physics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, 11757, Cairo, Egypt

² Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622 Dokki, Giza, Egypt

10.21608/ejchem.2021.55865.3184

Abstract

Molecular modeling analyses based on density functional theory (DFT) is considered as a promising tool for elucidating different properties of polymeric materials on the molecular scale. So that, the electronic properties of polyvinyl alcohol (PVA)/sodium alginate (Na Alg)/ zinc oxide (ZnO) are conducted with B3LYP/6-311g (d,p) level. Some physical parameters like total dipole moment (TDM), HOMO/LUMO band gap energy, molecular electrostatic potential (MESP), quantitative structure activity relationship (QSAR) and finally some thermal descriptors are calculated. The obtained results of TDM and HOMO/LUMO band gap energies dedicated that a considerable change occurred in the electronic structure of the studied models. Also, molecular electrostatic potential results confirmed the results of TDM and HOMO/LUMO energy gaps. Meanwhile, the calculated QSAR and thermal descriptors ensure the results obtained by DFT calculations whereas their values reflecting higher reactive structures. This verifies the impact of modifying the proposed polymer blend with nano ZnO according to its unique physical and electronic characteristics in nano scale.

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