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

ABSTRACT: 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-oxoaz

SUBMITTER: Abdulfatai U 

PROVIDER: S-EPMC6872779 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature