Molecular properties of polyvinyl alcohol/ sodium alginate composite
Fahmy, Ahmed; Khafagy, Rasha M.; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes; Ibrahim, Medhat A.;
Abstract
© 2020, AMG Transcend Association. All rights reserved. Molecular and bimolecular properties are important factors to judge the functionality of polymer/biopolymer composites. Accordingly, molecular modeling is conducted to study the electronic properties of Polyvinyl Alcohol (PVA); Sodium Alginate (SA) as well as their composites. Accordingly, Density functional theory (DFT) at B3LYB level using 6-311/G (d, p) basis set is utilized to study the model structures. Total dipole moment (TDM), HOMO/LUMO energy gap, electrostatic potential (ESP) are calculated at B3LYB level for all studied structures. The results of TDM, HOMO/LUMO energy gap and ESP indicated that the TDM increased, HOMO/LUMO energy gap decreased and electro-negativity increased for the structures under study. Thermal parameters at PM6 are calculated including final heat of formation; free energy; entropy; enthalpy and heat capacity as a function of temperature. Thermal parameters show a variation with changing the site of interaction which indicated that the coordination of PVA/SA is an important factor for describing PVA/SA composite.
Other data
Title | Molecular properties of polyvinyl alcohol/ sodium alginate composite | Authors | Fahmy, Ahmed; Khafagy, Rasha M.; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes ; Ibrahim, Medhat A. | Keywords | DFT;TDM and HOMO/LUMO band gap energy;SA;PVA | Issue Date | 1-Feb-2020 | Publisher | BIOINTERFACE RESEARCH APPLIED CHEMISTRY | Journal | Biointerface Research in Applied Chemistry | Volume | 10 | Issue | 1 | Start page | 4734 | End page | 4739 | ISSN | 2069-5837 | DOI | 10.33263/BRIAC101.734739 | Scopus ID | 2-s2.0-85075918548 | Web of science ID | WOS:000514802200006 |
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