Algerian Journal of Materials Chemistry
Volume 3, Numéro 2, Pages 61-76
2020-12-30

Molecular Design And Dynamic Simulations Of Some Novel Antioxidant Lubricant Additives



Authors : Usman Abdulfatai . Adamu Uzairu . Sani Uba . Gideon Adamu Shallangwa .

Abstract

The growing concern among chemical industrialist and other researchers to explore other alternatives to replace the long-time use of ZDDP has continued to generate momentum. Less efficiency of catalytic converters and exhaust particulate zinc matter deposit have all been traced to the frequent use of ZDDP as a base oil additive. Quantitative structure-property relationship (QSPR) and a dynamics molecular simulation were theoretical tools used for designing and investigating new antioxidant lubricant additives. Five new oxidant resistance lubricant additives were designed from the information derived from the QSPR mathematical model’s high coefficient molecular descriptors. All the novel antioxidant lubricant additives properties were found to be better than our previous study, with the lubricant additive (Z)-3-(4-(5-amino-1-phenyl-1H-pyrazole-3-yl)-3,5-dimethylphenyl)-2-phenyl-5-(thiophen-2-ylmethylene)-3,5-dihydro-4H-imidazol-4-one found to possess excellent antioxidant properties of 0.850281T.A.V 0.1g/L than its co-additives. All the designed additives do not contain Phosphorus and Zinc which often rendered exhaust pipe catalytic converter inactive thereby increasing environmental pollution.Moreover, from our dynamic simulation study, all the designed additives were found to dynamically bind to the simulated surface of steel than to DLC crystal simulated surface. This research has provided a theoretical framework towards synthesizing new and better antioxidant lubricating base oil additives that could hinder the base oil from undergoing a complete circle of oxidation.

Keywords

QSPR; Novel lubricant additive: DLC: DFT: Molecular dynamics simulations

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