computational evaluation of corrosion inhibition of four quinoline derivatives on carbon steel in aqueous phase

Molecular dynamics (md) simulation and density functional theory (dft) methods have been used to evaluate efficiency of four quinoline derivatives on corrosion inhibition in aqueous phase. some quantum chemical parameters such as hardness (η), electrophilicity ((η)), polarizability (ω), energy of the highest occupied molecular orbital (ehomo), energy of the lowest unoccupied molecular orbital (elumo), electronegativity (x), total amount of electronic charge transferred (δn), total negative charges (tnc) on the whole of the molecule, molecular volume (mv), surface area and fukui index were calculated. molecular dynamics simulation showed a view of the dynamic evolution of the interaction energy between surface of metal and inhibitors. results of two methods showed quin4 inhibitor has the higher negative interactions and efficiency as compared to the other inhibitors, which was consistent with the experimental report.