Molecular Modeling of the Inhibition of Mild Steel CO2 Corrosion by Imidazolines

Abstract

Abstract Imidazolines have been used to inhibit corrosion in carbon dioxide solutions. Molecular modeling techniques have been used to study the adsorption and film formation of imidazolines onto iron oxide. The studies have determined 1) the binding of imidazoline and amide functional groups to an iron oxide surface, 2) the orientation of imidazoline molecules on the surface, and 3) the cohesive energy of formation of a bilayer of imidazoline molecules as a function of alkyl chain length. Molecular modeling techniques aid the development of improved corrosion inhibitors by quantifying the role of different functional groups in an inhibitor.