硅酸盐学报

基于分子动力学模拟的钢筋阻锈剂研究进展

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李伟华 ¹^,²^,³ , 陈铎文 ¹ , 付泉铭 ¹ , 陈记豪 ¹ , 郑海兵 ²^,³ , 陈爱玖 ¹

硅酸盐学报 | 综合评述 2025,53(1): 225-240

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硅酸盐学报 |综合评述 2025 , 53 (1) : 225 -240

基于分子动力学模拟的钢筋阻锈剂研究进展

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李伟华¹^,²^,³, 陈铎文¹, 付泉铭¹, 陈记豪¹, 郑海兵²^,³, 陈爱玖¹

作者信息

^1．华北水利水电大学土木与交通学院，郑州 450045

^2．河南省科学院化学研究所，郑州 450046

^3．河南省科学院，郑州 450046

通讯作者:

郑海兵（1988—），男，博士，副研究员。

作者简介:

李伟华（1971—），女，博士，教授。

Research Progress on Molecular Dynamics Simulation of Steel Corrosion Inhibitors

Weihua LI¹^,²^,³, Duowen CHEN¹, Quanming FU¹, Jihao CHEN¹, Haibing ZHENG²^,³, Aijiu CHEN¹

Affiliations

^1.School of Civil Engineering and Communication, North China University of Water Resources and Electric Power, Zhengzhou 450045, China

^2.Henan Academy of Sciences Institute of Chemistry, Zhengzhou 450046, China

^3.Henan Academy of Sciences, Zhengzhou 450046, China

Corresponding Author:

ZHENG Haibing (1988-), male, Ph.D., Associate Professor. E-mail: zhenghaibing.ln@163.com

LI Weihua (1971-), female, Ph.D., Professor. E-mail: liweihua1928@163.com

出版时间: 2025-01-20 doi: 10.14062/j.issn.0454-5648.20240539

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摘要

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钢筋阻锈剂因施工方便、经济有效等优势成为人们控制钢筋腐蚀，延长钢筋混凝土结构使用寿命的主要手段之一。深入研究阻锈剂作用机理，开发新型腐蚀防护材料对于钢筋混凝土结构耐久性提升和节约资源具有重要的实际意义。随着计算机技术不断进步，分子动力学模拟在阻锈剂研究中被广泛应用，可以从原子层面阐述阻锈剂作用机理，实现材料调控和试验设计。本综述概述了分子动力学模拟基本原理、常用公式和应用流程，重点综述了近年来分子动力学模拟在钢筋阻锈剂机理研究和性能筛选中的应用研究现状。最后，对分子动力学模拟在钢筋阻锈剂中的研究及应用进行展望，以期为模拟技术在钢筋阻锈剂发展进步中提供理论支撑。

关键词

分子动力学模拟 / 钢筋混凝土 / 钢筋阻锈剂 / 阻锈机理

Abstract

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The corrosion of steel bar is one of the main reasons for the lack of durability of concrete structure. The serious corrosion of steel bars can lead to mechanical strength loss of steel bars, cracking and spalling of concrete, eventually structural deterioration and failure, resulting in serious safety problems and huge economic losses. It is thus of great practical significance to control the corrosion of reinforced concrete structures for their long life and safe service. Steel bar corrosion inhibitor is one of the main measures used to slow down steel bar corrosion because of its advantages of simple construction, economical and effective. However, the problems of long corrosion test cycle and high cost become increasingly prominent. Amino acids, drugs, plant extracts, and green compounds are used as corrosion inhibitors with the continuous development of green organic corrosion inhibitors. Its composition is complex, the mechanism of action is complicated, and it is difficult to screen the effective ingredients. Molecular dynamics (MD) simulation is widely used in the research of corrosion inhibitors, which can explain the mechanism of corrosion inhibitors from the atomic level and help material control and test design. The effect and mechanism of corrosion inhibitor can be elucidated comprehensively via combining the methods of microstructure observation and substance composition tests. The MD simulation effectively solves the problem of long test cycle and high cost as one of the important methods to investigate corrosion inhibitors for steel bars, which has significant advantages and wide application prospects. This review briefly summarized the basic principles, common formulas and application processes of molecular dynamics simulation. The application of molecular dynamics simulation in mechanism research and property screening of steel bar corrosion inhibitors in recent years was represented. In addition, the research and application of MD simulation in corrosion inhibitors were prospected to provide a theoretical support for the development of simulation technology in corrosion inhibitors.

The theoretical basis and common formulas of MD simulation are briefly introduced, as well as the environmental factors that need to be set in the application process and the basic simulation process are given. In the application of MD simulation, some appropriate parameters and conditions are set according to the research environment, and then the results can be calculated. The molecular adsorption and diffusion are used to determine the effect of corrosion inhibitors.

The application of MD simulation in corrosion inhibitor research in recent years is summarized. In the application of corrosion inhibitor mechanism research, MD simulation is mainly used for a wide variety of organic corrosion inhibitors with a complex mechanism of action. It is reported that the corrosion inhibition mechanism of organic corrosion inhibitors is usually the formation of physical or chemical adsorption films on the surface of steel bars, and the adsorption behavior mainly depends on the physical and chemical properties of the corrosion inhibitor molecules. These properties are related to their functional groups, spatial structure and electron orbital properties, and the relevant calculation model is proposed. Based on the quantum chemistry calculation and molecular dynamics simulation, the adsorption energy of corrosion inhibitor molecules and steel bar surface can be calculated, and the most stable adsorption configuration can be simulated, so as to better explain the corrosion inhibition mechanism. The environmentally friendly, pollution-free and sustainable green corrosion inhibitors become a research hotspot, i.e., waste drugs, plant extracts, vitamins, DNA, green organic compounds, etc., as corrosion inhibitors. However, some of them are complex in structure and contain a variety of active ingredients. Conventional research methods need to carry out a large number of experiments, which consumes manpower and time. The MD simulation can be used to construct the motion behavior of different kinds of molecules on specific surfaces, and select the optimal molecules according to adsorption energy, diffusivity and barrier properties, thus improving the research efficiency of corrosion inhibitors.

Summary and prospects

The MD simulation method can obtain the thermodynamic structure and mechanical properties of complex molecules, analyze the dynamic evolution of the system, and obtain the time-dependent dynamic properties of the system. This can favor exploring the corrosion mechanism more conveniently and intuitively, and improving the research efficiency. The MD simulation becomes an effective tool to investigate the mechanism and development of steel bar corrosion inhibitors and has broad application prospects. However, the existing MD simulation cannot simulate complex chemical reactions, so it is more commonly used in the study of organic corrosion inhibitors, and the simulation method is relatively simple, mostly adsorption of an inhibitor molecule in pure water environment. Some studies show that a variety of ions in concrete environment can affect the effect of inhibitor molecules, and the inhibition effect is affected by molecular concentration and environmental temperature. In future studies, OH^- can be added to simulate the alkaline environment, and Ca²⁺, K⁺, Na⁺ and other cations can be introduced according to the real situation when simulating the concrete environment. The interaction between cations and inhibitor molecules can be intense in the simulation of phenolic and metal cation complexation reaction, thus obtaining more accurate and scientific simulation results. The use of MD to simulate the dynamic process of adsorption of multiple corrosion inhibitor molecules to film formation and corrosion barrier needs a further study. The study of the coupling adsorption of various inhibitor molecules on the surface of steel bars can favor expanding the application range of MD simulation and providing the data support for future prediction methods such as machine learning and deep learning.

Key words

molecular dynamics simulation / reinforced concrete / corrosion inhibitor / inhibition mechanism

引用本文

李伟华, 陈铎文, 付泉铭, 陈记豪, 郑海兵, 陈爱玖. 基于分子动力学模拟的钢筋阻锈剂研究进展. 硅酸盐学报, 2025 , 53 (1) : 225 -240 . DOI: 10.14062/j.issn.0454-5648.20240539

Weihua LI, Duowen CHEN, Quanming FU, Jihao CHEN, Haibing ZHENG, Aijiu CHEN. Research Progress on Molecular Dynamics Simulation of Steel Corrosion Inhibitors[J]. Journal of the Chinese Ceramic Society, 2025 , 53 (1) : 225 -240 . DOI: 10.14062/j.issn.0454-5648.20240539

基金

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国家自然科学基金(52271355; 52308247)
河南省科技研发计划联合基金(225200810081)
河南省科学院启动经费项目(232018001; 231818019)

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2025年第53卷第1期

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文章信息

doi: 10.14062/j.issn.0454-5648.20240539

接收时间：2024-06-25
首发时间：2026-10-22
出版时间：2025-01-20

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收稿日期：2024-06-25
修回日期：2024-08-20

基金

国家自然科学基金(52271355; 52308247)

河南省科技研发计划联合基金(225200810081)

河南省科学院启动经费项目(232018001; 231818019)

作者信息

^1．华北水利水电大学土木与交通学院，郑州 450045

^2．河南省科学院化学研究所，郑州 450046

^3．河南省科学院，郑州 450046

通讯作者:

郑海兵（1988—），男，博士，副研究员。

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https://castjournals.cast.org.cn/joweb/gsyxb/CN/10.14062/j.issn.0454-5648.20240539

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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