Computational Methods of Corrosion Inhibition Assessment

Abstract

Recently, the development of computational tools has gained significant interest. This has made computer-based simulation and the investigation of chemical problems parallel and independent fields of research of experimental work.Driven by this, computational methods such as density functional theory, molecular dynamics, and Monte Carlo simulations have been extensively used in corrosion inhibition studies to gain insight into the corrosion inhibition mechanism. This chapter provides a brief theoretical overview of these methods and their usefulness in corrosion inhibition research. © 2021 American Chemical Society. All rights reserved.