Application of Atomistic Simulation Method in Understanding Inhibition Mechanism of Metal Corrosion

Corrosion protection is a very important issue in the field of engineering. The use of organic corrosion inhibitors is one of the most effective means of corrosion protection. However, the numerous complexities involved in the inhibitor–metal interaction cannot be totally elucidated by conventional electrochemical methods. Computational simulations methods are, therefore, becoming inevitable for this purpose. They provide the corrosion analyst with atomic/molecular scales interpretation of the interfacial properties (especially the energetics of adsorption) that occur during metal corrosion protection by organic inhibitors. This chapter discusses the theory of atomistic simulation methods (molecular dynamics simulation and Monte Carlo simulation) and their application to understanding and interpreting such corrosion inhibitor– metal interactions.