ABSTRACT
Nanomaterials (NMs) have excellent characteristics, which enable NM-based corrosion inhibitors or coating materials to be successfully used to effectively protect metals from corrosion, and achieve high anticorrosion efficiency. Most of the experimental studies mainly focus on the effects of corrosion inhibitors, and it is difficult to obtain the atomic or molecular detailed information of corrosion inhibitors, metal surfaces, and solution systems, which is important to understand the mechanism of anticorrosive materials to prevent metal corrosion. Molecular simulation can be utilized to improve the understanding about the interaction and mechanism between metal surface and anticorrosive molecules, and it is important to understand the corrosion inhibition phenomenon. In this chapter, we mainly introduce the basic theories and methods of quantum chemical calculation, Monte Carlo and molecular dynamics simulation, and machine learning. The progress and prospects of these simulation methods in corrosion inhibition of modern anticorrosion nanomaterials are introduced. This chapter provides some information about the mechanism and energy of how corrosion-resistant nanomaterials interact with metals, and discusses the current challenges and further directions.
