Molecular modeling of organic inhibitors in concrete

Corrosion inhibitors are largely used to prevent chloride-induced corrosion in reinforced concrete structures. The interaction mechanisms with the passive film present on steel still requires deeper understanding. In a previous work [1] based on molecular mechanics and molecular dynamics methods [2-5] we considered organic inhibitors adsorbed on γ-FeOOH, comparing theoretical results with experimental data [1]. Here we considered the initial interaction with the inhibitor film and chlorides. In particular, the adsorbed tartrate monolayer show the best behavior thanks to the repulsions by the COO- groups exposed to chlorides, more distant from the γ-FeOOH surface, whereas the dimethylethanolamine film doesn’t have the same repulsion. The molecular simulations are a useful tool to better understand the behaviour of inhibitors in presence of chlorides that can start the corrosion