基于分子动力学模拟的钢筋阻锈剂研究进展  

Research Progress on Molecular Dynamics Simulation of Steel Corrosion Inhibitors

作　　者：李伟华 陈铎文 付泉铭 陈记豪 郑海兵 陈爱玖 LI Weihua;CHEN Duowen;FU Quanming;CHEN Jihao;ZHENG Haibing;CHEN Ajiu(School of Civil Engineering and Communication,North China University of Water Resources and Electric Power,Zhengzhou 450045,China;Henan Academy of Sciences Institute of Chemistry,Zhengzhou 450046,China;Henan Academy of Sciences,Zhengzhou 450046,China)

机构地区：[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

出　　处：《硅酸盐学报》2025年第1期225-240,共16页Journal of The Chinese Ceramic Society

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)。

摘　　要：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。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

关 键 词：分子动力学模拟 钢筋混凝土 钢筋阻锈剂 阻锈机理 

分 类 号：TB304[一般工业技术—材料科学与工程]