Molecular Modeling of the Inhibition of Mild Steel Carbon Dioxide Corrosion by Imidazolines

Imidazolines have been used to inhibit corrosion in carbon dioxide (CO₂) solutions. Molecular modeling techniques were used to study adsorption and film formation of imidazolines onto iron oxide. Studies determined the binding of imidazoline and amide functional groups to an iron oxide surface, the orientation of imidazoline molecules on the surface, and the cohesive energy of formation of a bilayer of imidazoline molecules as a function of alkyl chain length. Molecular modeling techniques should aid the development of improved corrosion inhibitors by quantifying the role of different functional groups in an inhibitor.