Molecular design of antioxidant lubricating oil additives via QSPR and analysis dynamic simulation method

摘要

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.