Computational methods used in corrosion inhibition research

The one of the main aims of theoretical and computational chemists and physicists is to develop new theories, theorems, electronic structure principles, chemical approaches and guiding rules to analyze the chemical behaviors of chemical species under certain conditions. The most important theory for the chemical reactivity analysis is density functional theory (DFT) introduced by especially Prof Kohn. Conceptual density functional theory (CDFT) is one of the useful branches of DFT and proposes to predict the chemical reactivity via simple and useful equations and electronic structure studies. CDFT based electronic structure principles like maximum hardness, minimum polarizability, and minimum electrophilicity principles are quite successful in the estimation of corrosion inhibition efficiencies of the molecules. The data obtained in the light of molecular dynamic and Monte Carlo simulations, as well as first-principles calculations provide remarkable information about the adsorption characteristics of inhibitor molecules. In this chapter, computational methods used in corrosion inhibition studies are presented as detailed. The chapter will be helpful for corrosion scientists using computational tools. © 2022 Elsevier Inc. All rights reserved.