Quantum, dynamic, and complexation studies of imidazole derivatives as corrosion inhibitors for mild steel in 1 M HCl

The development of effective inhibitors is essential for protecting carbon steel surfaces in corrosive environments, as corrosion inhibition poses a critical challenge in industrial processes. In this investigation, the potential of two substituted imidazole derivatives, 2-(4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl)-phenol (M2) and 2,4,5-triphenyl-4,5-dihydro-1H-imidazole (M1), to act as corrosion inhibitors for carbon steel in 1.0 M hydrochloric acid was evaluated. The objective of this research was to gain a molecular-level understanding of the corrosion inhibition mechanisms by applying a combination of computational and theoretical methods. The electronic properties and reactivity of the inhibitors were analyzed using Density Functional Theory (DFT). Additionally, the electron localization function (ELF) method provided a comprehensive view of the electron density distribution and bonding characteristics, while the complexation method evaluated the interaction between the inhibitors and the metal surface. Monte Carlo and molecular dynamics (MD) simulations were employed to analyze the adsorption behavior of M1 and M2 on the Fe(110) surface. These simulations allowed for a deeper understanding of the molecular orientations and configurations that contribute to their protective mechanisms. The combined theoretical and computational approaches enhanced the understanding of the efficiency and effectiveness of these imidazole derivatives, reinforcing their potential use as corrosion inhibitors in industrial applications.