COMPUTATIONAL STUDY OF THE CHEMICAL REACTIVITY PROPERTIES OF GLYCOSYDATED SECO-IRIDOID COMPOUND AS CORROSION INHIBITOR, ON MILD STEEL AND ALUMINUM METAL

Abstract

In this research, the compound was studied theoretically using computational methods to give further analysis on the inhibition of oleuropein on mild steel and Aluminium. Parameters were studied using quantum chemical method through DFT and molecular dynamic simulations. Mild steel Fe (111) and Al (110) surfaces was used due to their respective close packed and densely atom. Fukui function, the local and global reactivity were calculated to give the reactivity of the molecule. Based on the values of calculated adsorption and binding energies (-70.287, 70.287 Kcal/mol) and (-113.193, 113.193 Kcal/mol) obtained on both surfaces, the mechanism of oleuropein is inferred to exhibit physiosorption on Aluminium surface and Chemisorption on mild steel surface.