Protective Effects of Small Molecular Inhibitors on Steel Corrosion: The Generation of a Multi-Electric Layer on Passivation Films

The durability of reinforced concrete structures is significantly influenced by the effectiveness of small molecular inhibitors in preventing the corrosion of steel reinforcements. In a concrete environment, the passive film on steel bars serves as a critical protective component. In this study, a molecular dynamics (MD) simulation is used to study the inhibition mechanism of chloride ions by common corrosion inhibitors (2-Amino-2-thiazoline) in concrete in an excess chloride solution. The results reveal that inhibitors adsorb onto the steel surface primarily through van der Waals forces, with more than 90% of the adsorption occurring vertically. Despite this strong adsorption, inhibitors alone do not form a protective film. In the presence of chloride ions, which frequently penetrate concrete, the coverage rate of inhibitors on the steel surface decreases from 74% to 64%. Nevertheless, inhibitor molecules still provide substantial protection in chloride-rich concrete environments. Further analysis indicates that inhibitor molecules inhibit chloride ions in two ways. Corrosion inhibitor molecules actively desorb from the steel surface to capture chloride ions and prevent them from approaching. Additionally, inhibitors form a multi-electron layer on the steel surface to enhance passive film protection and hinder chloride ion diffusion through Coulombic interactions.