腐蚀
吸附
丙烯酰胺
缓蚀剂
金属
乙二醇
聚合
材料科学
密度泛函理论
环境友好型
化学工程
聚合物
计算化学
化学
冶金
有机化学
复合材料
单体
工程类
生态学
生物
作者
Anmin Liu,Weixin Guan,Xudong Zhao,Xuefeng Ren,Xin Liang,Liguo Gao,Yanqiang Li,Tingli Ma
标识
DOI:10.1016/j.apsusc.2020.148570
摘要
Metal corrosion is an important technical problem often encountered in industrial production in various fields. One of the efficient and economical methods to effectively block corrosion is to add a corrosion inhibitor, which forms a protective film on the metal surface. Accordingly, environmentally friendly organic corrosion inhibitors have become research hotspots in recent years. Among them, polyorganic substances have been proved to be effective corrosion inhibitors; however, research on this topic is still scarce. In this study, (poly) ethylene glycol and (poly) acrylamide are investigated as polyorganic inhibitors by density functional theory and molecular dynamic simulation, and the effect of the degree of polymerization (DP) on the adsorption behavior on metal surfaces is theoretically analyzed. On the basis of a comprehensive evaluation of their stability and adsorption energy, the optimal DPs of these two inhibitors are determined. This work may provide a theoretical basis and guidance for further research of corrosion inhibitor.
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