A Review of Theoretical Techniques in Corrosion Inhibition Studies

Abstract

Studies on corrosion inhibition are essential for preventing and reducing the damaging effects of Corrosion in a variety of sectors. With their ability to provide an understanding of molecular interactions, structure-activity connections, proposal of new inhibitors and the prediction of inhibitor efficacy, theoretical approaches have become important research tools in the field of corrosion inhibition. An overview of the theoretical methods frequently used in investigations on corrosion inhibition is given in this paper. Despite improvements in theoretical methods, problems with accuracy, accessibility to computational tools, large-scale time required for larger molecules and the incorporation of multi-scale modelling strategies still exist. The development of more effective and long-lasting corrosion inhibitors is made possible by theoretical methodologies, which have the potential to have a considerable impact on corrosion inhibition research. In this review, theoretical methods are viewed as an avenue for the provision of knowledge of molecular interactions, prediction of inhibitor function, and useful insights into corrosion inhibition investigations. The use of theoretical approaches allows for the understanding of molecular interactions, the prediction of inhibitor activity, and the optimization of inhibitor design. It is the view of the authors that likely, future theoretical developments will significantly advance corrosion prevention techniques and improve the toughness and dependability of materials and structures in a variety of industrial applications. Consequently, the advantages, challenges and the way forward on the derivation of theoretical results closely analogous to those from experiments are enumerated in this work. The authors considered this view the considerations of the popular and relatively developed methods that apply to corrosion studies. These include density functional theory (DFT), molecular dynamics (MD) simulations, Monte Carlo (MC) simulations, and quantum chemical calculations, etc.  These techniques are now essential for the creation, improvement, and comprehension of corrosion inhibitors