Molecular Modeling for Corrosion Inhibitor Design

Different corrosion measurement techniques have been used in determining the efficiency of corrosion inhibitors. These techniques such as weight loss are tedious and time consuming and do not provide any information on the mechanism of interaction of the corrosion inhibitor with the metal surface at the molecular level. With the advancement in computer hardware and software development, interactions between a metal surface and corrosion inhibitor can be computed and quantify. Such information is important in the design and development of new and improved corrosion inhibitors. Molecular modeling technique such as molecular dynamics (MD) simulation has become a powerful tool for the design and mechanistic study of corrosion inhibitors in recent times. In this chapter, a brief introduction and theory of MD simulation are presented. Some applications of MD simulation in the design of corrosion inhibitor for the most important industrial metals such as steel, copper and aluminum are highlighted.