柴油抗磨剂的分子结构设计

Molecular Structure Design of Diesel Anti-Wear Agents

根据前线轨道理论,采用量子力学方法考察了多种烯基丁二酸酐及其衍生物与摩擦表面的化学吸附作用;采用分子力学方法研究了烯基丁二酸酐及其衍生物分子间的相互作用;结合高频往复试验(HFRR)对烯基丁二酸酐及其衍生物抗磨性能的评价结果,提出了同时含有与摩擦表面发生化学吸附的官能团和形成分子间氢键的官能团的抗磨剂分子——"T"形分子可能具有更优越的抗磨性能,此观点为开发新型抗磨剂分子提供了一种新思路。

According to the front orbital theory,the chemical adsorption of alkenyl succinic anhydride and its derivatives on the friction surface was investigated by quantum mechanics method.The intermolecular interactions among alkenyl succinic anhydride and its derivatives were calculated by molecular mechanics method.Combining with anti-wear performance of alkenyl succinic anhydride and its derivatives evaluated by high-frequency reciprocating rig(HFRR),a viewpoint was proposed.It is suggested that anti-wear agent molecules,which contain the functional groups to form chemical adsorption with the friction surface and hydrogen bonds(called "T"shape molecule),show more superior anti-wear performance.Therefore,this study provides a novel guidance on the development of anti-wear agent molecules.