Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: A review

The study of adsorption mechanism of corrosion inhibitors at the metal and electrolyte interfaces is the most important aspect of metallic corrosion inhibition in aqueous media. Recently, computational modeling particularly DFT based quantum chemical calculation, molecular dynamics (MD) and Monte Carlo (MC) simulations have immerged as relatively new and greener pathways to study the adsorption behavior of aqueous phase corrosion inhibitors for the scientists working in the field of corrosion science and engineering. The greenness of these computational techniques is based on the fact that these do not require use or discharge of any environmentally malignant chemicals into the surrounding environment unlike to the experimental techniques. Moreover, MD and MC simulations provide useful information regarding orientation and adsorption behavior of corrosion inhibitor on the metal-electrolyte interfaces which in turn help in developing high performance corrosion inhibitors. An inhibitor molecule with flat orientation covers larger metallic surface area and acts as better corrosion inhibitor as compared to the inhibitor with vertical or non-planer orientation. Present review article features the collection of some major publications in which interactions of inhibitors with metal surfaces have been discussed using MD and MC simulations along with other commonly employed techniques.