Self-Assembled Monolayer Mechanism for Corrosion Inhibition of Iron by Imidazolines

摘要: Some of the most effective corrosion inhibitors for oil field pipeline applications are oleic imidazoline (OI) class molecules. However, mechanism by which OIs inhibit is not known. We report atomistic simulations (quantum mechanics and molecular dynamics) designed to elucidate this mechanism. These studies lead self-assembled monolayer (SAM) model inhibition, explains differences in inhibition efficiency various OI The SAM involves following critical elements:  (i) function form a on native oxide surface iron; serves protective role forming hydrophobic barrier preventing migration H2O, O2, electrons Fe surface. (ii) head group as sufficiently strong Lewis base displace H2O from acid sites iron (iii) groups self-assemble an ordered mo...