Hydroxycarboxylic acids as corrosion inhibitors on aluminium metal: a computational study

Corrosion inhibition mechanism of three hydroxycarboxylic acids including tartaric, citric and malic acids on aluminium (1 1 0) surface was investigated by quantum chemical calculation and molecular dynamics simulation. Quantum chemical parameters such as EHOMO, ELUMO, energy gap (ΔE), dipole moment (µ), electronegativity (χ), global hardness (η) and fraction of electron transfers from the inhibitor molecule to the aluminium surface (ΔN) have been studied to investigate their relative corrosion inhibition performances. Local reactive sites parameters of the studied molecules have been analyzed through Fukui indices. Moreover, adsorption behaviour of the inhibitor molecules on Al (1 1 0) surface have also been analyzed using molecular dynamics simulation. The binding strength of the concerned inhibitor molecules on aluminium surface follows the order citric acid malic acid tartaric acid which is in good agreement with the experimentally determined inhibition efficiencies. In view of the above, our approach will be helpful for quick Quantum chemical calculations and Molecular dynamics simulation prediction of a potential inhibitor from ntly in their rational designed synthesis for corrosion inhibition application following a wet chemical synthetic route.