Abstract 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.

中文翻译：

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通过 DFT 研究和 MD 模拟研究金属表面多有机抑制剂的界面行为

摘要 金属腐蚀是各领域工业生产中经常遇到的重要技术问题。有效阻止腐蚀的一种有效且经济的方法是添加缓蚀剂，它在金属表面形成一层保护膜。因此，环保型有机缓蚀剂成为近年来的研究热点。其中，多有机物已被证明是有效的缓蚀剂；然而，关于这一主题的研究仍然很少。本研究通过密度泛函理论和分子动力学模拟研究了（聚）乙二醇和（聚）丙烯酰胺作为多有机抑制剂，并从理论上分析了聚合度（DP）对金属表面吸附行为的影响。在综合评价其稳定性和吸附能的基础上，确定了这两种抑制剂的最佳DPs。该工作可为缓蚀剂的进一步研究提供理论依据和指导。