Molecular simulations of anticorrosion behavior of inhibitors for steel in concrete: A review on recent advances and progress.

The use of corrosion inhibitors for steel rebar in concrete is one of the best-demonstrated methods to mitigate the corrosion process and extend the service life of reinforced concrete structures exposed to chloride laden environment. However, the research progress on corrosion inhibitors for reinforcing steel is slow and classical, as the traditional experimental methods revealed. Recently, the application of computational methods, such as density functional theory (DFT) and molecular dynamics (MD) simulation, to corrosion research has become an essential area for gaining more insights into the detailed mechanisms of corrosion as well as identifying ways and means of technological innovation. This paper presents a systematic review of the research progress and advances in the molecular simulation of corrosion inhibitors for steel in concrete. The DFT calculations conducted on different inhibitor molecules were reviewed, and the related theoretical chemical reactivity parameters along with the donor-acceptor process were discussed. In addition, the MD simulations of various molecule/surface adsorption systems were studied, considering different steel substrates. The valuable insights gained from the computational models were introduced and consolidated into the experimental inhibition efficiency. Finally, the challenges and future perspectives of the research topic are highlighted. This paper is believed to promote the utilization of theoretical methods in corrosion research of reinforcing steel for a deep understanding of the corrosion process at the atomic level and innovative design of corrosion-resistance materials. [Display omitted] • Atomistic modeling and simulation of corrosion inhibitors for reinforcing steel are reviewed. • Research progress and advances are highlighted. • Theoretical reactivity parameters and adsorption behavior are correlated to experimental inhibition efficiency. • Molecular modeling provides a fundamental understanding of the corrosion mechanism. • Computational methods can derive the innovation process for corrosion-resistance materials. [ABSTRACT FROM AUTHOR]