新型多位点席夫碱基缓蚀分子的调控合成及其在碳钢表面的自组装机理研究

Carbon steel is an important industrial material, its corrosion and protection is attracting more attention from researchers. Amongst many anticorrosion technologies, the use of organic corrosion inhibitors is popular due to their low toxicity and high efficiency characteristics. However, due to the presence of problems such as poor solubility, unorderly research systems, the lacking of anticorrosive mechanism as well as macroscopical control on the corrosion inhibition efficiency, etc., the development and application of novel corrosion inhibitors is seriously affected. Thus, a series of novel water-soluble schiff based organic molecules will be constructed in this project. The inhibiting effect is realized through the multisite adsorption effect in target molecules. The corrosion inhibiting efficiency can be controlled at molecular level by changing the number of adsorption sites in the inhibitors. We will utilize in-situ electrochemical and other experimental methods to explore their inhibiting efficiency and self-assembling mechanism. It will reveal the dependencies between the molecular structures and inhibiting efficiency of studied inhibitor molecules. The interaction behavior between the inhibitors and metal surface as well as the corrosive particles will be further highlighted using the density-functional-based tight-binding (DFTB) method. Finally, combined with experimental findings, the inhibiting mechanism will be revealed at micro level from the surface adsoption perspective, and the key factors controlling inhibiting efficiency will be found. This study can provide a theoretical basis for the development and application of novel efficient organic corrosion inhibitors.

碳钢是重要的工业材料，其腐蚀防护问题一直受到人们的密切关注。在诸多防腐技术中，有机缓蚀剂因具有低毒高效等优点而备受青睐。然而，缓蚀分子水溶性差、缓蚀体系杂乱、缓蚀机制不清晰、缓蚀效能缺乏宏观调控等问题的存在对新型缓蚀分子的开发及应用有很大的阻碍。据此，本项目拟构建一系列新型水溶性席夫碱基有机分子，运用目标分子的多位点吸附效应实现缓蚀效果；通过改变席夫碱基缓蚀剂分子中的吸附位点数目，实现在分子层面上调控缓蚀效率；结合原位电化学方法和其它实验方法研究其缓蚀效率与自组装机理，明确缓蚀剂分子的结构与其缓蚀效能之间的构效关系；利用密度泛函紧束缚势方法，模拟缓蚀剂分子在金属表面的吸附及其与腐蚀介质离子间的相互作用机制，并结合实验结果，从表面吸附的微观层次分析缓蚀剂的作用机理，揭示控制缓蚀效率的关键性因素。本课题的研究将为新型高效有机缓蚀剂的开发及应用奠定理论基础。

碳钢作为重要的常用金属材料，其腐蚀防护问题一直受到腐蚀科学领域学者们的密切关注。添加缓蚀剂已成为防腐蚀技术中应用最为广泛的方法之一，其中有机型缓蚀剂具有良好的缓蚀效果和较高的经济效益，成为缓蚀剂研究领域的热点。然而，目前缓蚀剂水溶性差、体系杂乱、缓蚀机制不清晰、缓蚀效能缺乏宏观调控等问题的存在对新型缓蚀分子的开发及应用有很大的阻碍。本项目以席夫碱类化合物为主，构建合成了一系列水溶性多位点缓蚀分子，运用分子中“多锚定吸附效应”实现缓蚀效果；通过有效地分子设计筛选，对缓蚀剂分子中的锚定基团数目进行调控，实现了在原子/分子层面上调控缓蚀效率；该项目结合原位电化学方法和其它实验方法研究其缓蚀效率及机制，明确了缓蚀剂分子的结构与其缓蚀性能之间的构效关系，剖析了缓蚀剂分子间的协同作用效应；同时利用分子模拟技术，计算了缓蚀剂分子在碳钢表面的吸附及其与腐蚀介质离子间的相互作用机制，并结合实验结果，从表面吸附的微观层次分析了所研究缓蚀剂的作用机理，揭示了控制缓蚀效率的关键性因素。项目执行三年来，在Journal of Colloid and Interface Science, Journal of Molecular Liquids, Journal of Materials Research and Technology等期刊上共发表学术论文20余篇，申请国家专利4项，较好的完成了既定任务，研究成果得到国内外学术界所公认和正面引用。本课题的研究项目对电化学工程、界面化学、材料失效与保护等学科领域的发展有较大的推动作用，对后续新型高效缓蚀剂的开发利用有重要的指导及借鉴意义。