Molecular properties of polyvinyl alcohol/ sodium alginate composite

Abstract

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.