Theoretical Investigation of Aluminum Corrosion Inhibition Using Chalcone Derivatives
Abstract
The corrosion of Aluminum is a critical issue in various industrial applications. Using computational methods, this study theoretically investigated the corrosion inhibition properties of two chalcone derivatives. The aim was to understand the molecular mechanisms underlying the inhibitory effect of chalcone derivatives on aluminum corrosion. Density functional theory calculations and molecular dynamics simulations were employed to predict the adsorption behavior and electronic properties associated with the interaction between chalcone derivatives and aluminum surfaces. The binding strength of the inhibitor molecules on aluminum surfaces is of the order HNP > HPP, which agrees with the experimentally determined inhibition efficiencies. Considering those mentioned above, our method will be helpful for rapid quantum chemical calculations and molecular dynamics simulation prediction of a potential inhibitor from many similar inhibitors and then for their logical synthesis for application in corrosion inhibition via a wet chemical synthetic route.
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DOI: http://dx.doi.org/10.13171/mjc02402281774nyijime
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