高性能巯基含氮杂环咪唑啉乳液添加剂设计制备与使役的基础研究

乳液的润滑性能、稳定性及其防腐性能一直是制约乳液发展的关键问题。利用分子设计的方法制备具有良好摩擦学和防腐性能的巯基含氮杂环咪唑啉添加剂，作为多功能剂应用于轧制乳液中，可以提高乳液的稳定性、润滑性能和传热性能。本课题拟借助计算化学对巯基含氮杂环咪唑啉的空间结构进行优化，找出咪唑啉添加剂的结构与其在乳液中稳定性关系，评价咪唑啉作为乳液添加剂的摩擦学性能，建立“分子结构一润滑性能”的定量构效模型，利用流固耦合计算方法分析界面作用机理。利用电化学方法评价其防腐性能，利用第一性原理、分子动力学等计算制备的不同咪唑啉与金属表面结合能的大小，并与乳液中的水和油等与金属表面结合能大小比较，考查合成产物的活性区域来评价其对摩擦学和防腐性能及机理。并利用流固耦合评价乳液的传热性能等。利用巯基含氮杂环与咪唑啉环之间活性元素的复配，可以使乳液在轧制过程中的润滑性能得到很大的改善，从而为实际生产提供理论依据。

The lubricating, stability and anticorrosion properties of emulsion have been the key to the development of emulsion. Sulfhydryl N-containing heterocyclic imidazoline derivative as a versatile agent for rolling emulsion with good tribological and anticorrosion properties were prepared by molecular design, and it can improve the stability, lubricity and heat transfer performance of emulsion. The aim of this study is to optimize the spatial structure of sulfhydryl heterocyclic imidazoline by computational chemistry, and find out the relationship between the structure of imidazoline additive and its stability in emulsion. To evaluate the tribological properties of imidazoline as an emulsion additive, a quantitative structure effect model of "lubricating property- molecular structure" was established, and the mechanism of interfacial interaction was analyzed by fluid solid coupling method. And The electrochemical method will be used to evaluate the corrosion-resistance. The binding energy of different synthesized imidazoline additives and metal surface are calculated by using First Principle, Molecular Dynamics, etc. And the size of the binding energy between the water and oil in the emulsion and the metal surface was compared. The active region of synthesis products are examined the active region of synthetic products to evaluate the mechanism of tribology and anticorrosion. The fluid solid coupling is used to evaluate the heat transfer performance of the emulsion. It will improve the tribological property and anticorrosion stability of novel imidazoline derivative in emulsion, which organically blends sulfhydryl N-containing heterocyclic and imidazoline grouop, and the lubrication performance of the emulsion can be greatly improved during the rolling process, thus providing a theoretical basis for actual production.