Molecular simulation and quantum chemical calculations for inhibition of mild steel by Benzimidazoles

The corrosion of steel in the acid solutions and its inhibition constitute a complex problem ofprocesses. Heterocyclic organic compounds containing N, S or O atoms are often used forprotection metals against corrosion [1]. Among these, benzimidazole derivatives intensivelywere investigated as effective corrosion inhibitors. The adsorption of these moleculesdepends mainly on certain physicochemical properties of the inhibitor molecule such as,functional groups, steric factor, aromaticity, and electron density at the donor atoms [2]. Thegoal of the present work is to investigate the effectiveness of some benzimidazole derivativessuch as Benzimidazole (BI), 2-Methylbenzimidazole (2-Me-BI), and 2-Mercaptobenzimidazole (2-SH-BI) using quantum chemical calculation and moleculardynamics simulations approach.