A Computational Protocol for the Study and Design of Effective Organic Corrosion Inhibitors

Abstract

While traditional corrosion scientists design new corrosion inhibitors through structural modification and testing hundreds of compounds in the lab with practical means that are costly in terms of time and materials, successive and continuous developments in hardware and software make the design process faster and cheaper. This chapter introduces a computational protocol to differentiate the performance of organic corrosion inhibitors. On the other hand, it can be used to design new anticorrosive inhibitors. Another aim of this chapter is to correct common mistakes in conducting computational calculations. The protocol includes three successive phases of calculations: I- DFT-examination of the reactivity of the isolated molecules before the adsorption process. II- Studying the physical adsorption of molecules on the metallic surface using Monte Carlo (MC) or molecular dynamics (MD) simulations. III- Studying the chemical adsorption of molecules on the metallic surface using density functional-based tight binding (DFTB) or periodic density functional theory (DFT) methods.