English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

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.

Molecular properties of polyvinyl alcohol/ sodium alginate composite