基于反应分子动力学的混凝土模拟孔溶液中钢筋腐蚀行为研究

doi:10.11896/cldb.24120115

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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.

Key words： ReaxFF-MD steel corrosion external electric field temperature chloride

Published: 25 January 2026 Online: 2026-01-27

CLC number:

TU528

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	Articles by authors
	LIU Guojian
	SUN Jinying
	QU Hongxuan
	XU Jiale
	JIANG Yurong
	SHEN Fangmin

Cite this article:

LIU Guojian,SUN Jinying,QU Hongxuan, et al. Study on Steel Corrosion in Simulated Concrete Pore Solution Based on Reactive Molecular Dynamics[J]. Materials Reports, 2026, 40(2): 24120115-7.

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https://www.mater-rep.com/EN/10.11896/cldb.24120115 OR https://www.mater-rep.com/EN/Y2026/V40/I2/24120115

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