Abdulfatai Usman, Uzairu Adamu, Uba Sani, Shallangwa Gideon Adamu
Chemistry Department, Ahmadu Bello University P.M.B, 1044, Zaria Nigeria.
Heliyon. 2019 Nov 20;5(11):e02880. doi: 10.1016/j.heliyon.2019.e02880. eCollection 2019 Nov.
Alternatives antioxidant lubricant additives have been proposed by many researchers to replace long-time use of multifunctional lubricant additive, Zinc-dialkyl-dithiophosphate (ZDDP). Computational methods (QSPR and MD) were successfully used to design five novel anti-oxidant lubricating oil additives with improved properties and dynamic binding energies. The five novel antioxidant lubricant additives with improved properties and without sulfated ash, phosphorus, and sulfur (SAPS) were successfully designed. These group of newly designed additives were better than other similar research from the literature and could stop or terminate complete oxidation of the lubricant. Moreover, the result of molecular dynamics simulations (MD) in which 3-(2-(3-amino-4,5-dihydroxyphenyl)-3-chloro-4-oxoazetidin-1-yl)-2-argioquinazolin-4(3H)-one with the most promised dynamic binding energy of -1487.68 kcal/mol was found to be dynamically bound better on the simulated steel coated surface than the DLC coated surface and was also revealed to be excellently good when compared with commercially sold multifunctional additives, ZDDP (197.143 kcal/mol). These groups of five newly designed additives could be easily synthesized in the wet laboratory by adding -OH and or NH around the ortho, meta and para position of the phenyl group of the structure template. This research will help designing new oxidation resistance lubricating oil additives with improved properties that will reduce the capacity of base oil to oxidize and form sludge during the autoxidation process of the lubricating oil.
许多研究人员提出了替代抗氧化剂润滑添加剂，以取代长期使用的多功能润滑添加剂二烷基二硫代磷酸锌（ZDDP）。计算方法（定量构效关系和分子动力学）已成功用于设计五种具有改进性能和动态结合能的新型抗氧化润滑油添加剂。成功设计了五种性能改进且无硫酸盐灰分、磷和硫（SAPS）的新型抗氧化润滑添加剂。这组新设计的添加剂比文献中的其他类似研究更好，能够阻止或终止润滑剂的完全氧化。此外，分子动力学模拟（MD）结果表明，具有最有前景的动态结合能-1487.68 kcal/mol的3-(2-(3-氨基-4,5-二羟基苯基)-3-氯-4-氧代氮杂环丁烷-1-基)-2-芳基喹唑啉-4(3H)-酮在模拟钢涂层表面上的动态结合比在类金刚石碳（DLC）涂层表面上更好，并且与市售的多功能添加剂ZDDP（197.143 kcal/mol）相比也显示出非常优异的性能。通过在结构模板苯基的邻位、间位和对位周围添加-OH和/或NH，这组五种新设计的添加剂可以在湿实验室中轻松合成。这项研究将有助于设计具有改进性能的新型抗氧化润滑油添加剂，这将降低基础油在润滑油自氧化过程中氧化和形成油泥的能力。
