Abstract: Aiming at the critical common issue of chloride-induced reinforcement corrosion that constrains the durability of major infrastructures, traditional research has been limited by the lack of dynamic characterization techniques at the atomic scale, making it difficult to reveal the quantitative relationship between interfacial reaction mechanisms and environmental factors. This work investigates the effects of applied electric fields, temperature, and ion concentration on the corrosion behavior characteristics of steel reinforcement in chloride environments through reactive molecular dynamics (ReaxFF-MD) simulations. The simulation results indicate that the electric field promotes the corrosion behavior of steel reinforcement, with the thickness of the oxide film and the number of dissolved atoms positively correlated with the electric field strength. An increase in temperature accelerates the diffusion rate and chemical activity of chloride ions, thereby inhibiting the oxidation reaction on the Fe-based surface and accelerating the dissolution corrosion process of iron atoms. As the concentration of chloride ions increases, their catalytic corrosion efficiency strengthens, manifested by the rise in the radial distribution function (RDF) Fe-O bonding peak in the system, corresponding to an increase in the number of dissolved Fe atoms.
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2026, Vol. 40 
