Experimental and theoretical investigation of effect of concentrations of zinc acetate and sodium hydroxide on mechanical strength of chitosan nano ZnO films prepared by one pot procedure

Abstract

The present paper investigates the effect of concentrations of Zinc Acetate and Sodium hydroxide on mechanical strength of chitosan nano ZnO Films prepared by in-situ method. Novel one pot - green procedure was employed for the synthesis of films. The structural and morphological studies of films were carried out using FTIR- ATR, Powdered XRD and SEM Microscopy. Mechanical strength of all films was determined and compared. The experimental data of the composite films were compared and verified using computational analysis.DFT calculations of the composite film were performed using DFT: B3LYP/LANL2DZ. Electronic properties of composite films were studied with HOMO/LUMO band gap (ΔE) and Molecular electrostatic potential(MESP). Both theoretical and experimental results explicitly demonstrated enhanced mechanical strength of composite films.

Keywords

• Chitosan
• ZnO
• One pot procedure
• Biocomposites
• Nanocomposites
• Computational studies