Corrosion Inhibition Performance of Azelaic Acid Dihydrazide And Its Potential Predicted To Target The SARS-CoV-2 Spike Protein With Docking Study

Abdelmalek, Matine Barhoumi Ali Bayadi Said idrissi Mohammed El Salah Mohammed Tounsi Abdessamad Ouardi El Mokhtar El Abdallaoui Habib El Alaoui El Zeroual Abdellah

The adsorption of azelaic acid dihydrazide as an environmentally friendly mild steel corrosion inhibitor on the iron surface was modelled in this study. We used density functional theory (DFT) calculations and Monte Carlo (MC) and Molecular dynamics (MD) simulations to illustrate the interactions engaged. The interaction of the azelaic acid derivatives with iron metal (Fe) was examined by DFT as a typical example of a corrosion prevention mechanism after the optimized molecular structures of these molecules were investigated. Structures, binding energies, Fikui's charge indicator, electron transfer, and chemical potential are all discussed, the presence of significant binding between the inhibitor and Fe metal is supported by analysis of the resultant complex. Then, in an acidic solution comprising 491,H 2 O, nine chlorine ions Cl - , and nine hydronium ions H 3 O + , molecular dynamic, Monte Carlo (MC) simulation were used to model the adsorption of azelaic acid dihydrazide on the iron Fe (110) surface. In addition, radial distribution function (RDF) and interaction energy (Ei) were evaluated in this work to further our understanding of interactions between azelaic acid dihydrazide and iron surfaces. Furthermore, we discovered that our inhibitors have an excellent ability to slow down the movement of corrosive particles in law temperature and thus to inhibit the metallic substrate against corrosive electrolyte, based on the temperature impact investigation. The result of density functional theory, Mont Carlo and molecular dynamic descriptors obtained were in good agreement with the experimental result.