Quantitative structure-properties relationship, molecular dynamic simulations and designs of some novel lubricant additives
Year: 2019
Type: article
Abstract: Quantitative structure-properties relationship (QSPR) method was used to design some novel antioxidant lubricant additives, while molecular dynamics simulations were used to calculate their dynamic binding energies on steel and to hydrogen-containing DLC (a-C: H) crystal surfaces. 29 synthesized antioxidant lubricant additives were collected from literature and geometrically optimized by Spartan’14 version 1.1.2 software while Genetic Function Algorithm (GFA) method of the material studio version 8.0 software was used to build the predictive QSPR model. Four novel antioxidant lubricant additives were successfully designed out of which E)-3-(4-((3-amino-4-methylphenyl)diazenyl)-5-hydroxy-4H-pyrazol-3-yl)-2-argio-6,7-difluoroquinazolin-4(3H)-one with excellent property of 3.531295 (KOH/g) was found to be better than the one reported by other researchers. The dynamic binding energy results revealed that one of the designed additives was excellently bound to steel (−1120.11 kcal/mol) and to hydrogen-containing DLC (a-C: H) crystals surface (7814.156 kcal/mol) surfaces than its co-additives. This investigation shows that the entire studied antioxidant lubricant additive was found to be better bound to the steel surface than hydrogen-containing DLC (a-C: H) crystals surface. This study will help in synthesizing novel anti-oxidant lubricant additives with better additive properties that will slow the tendency of oil to oxidize and will not possess a threat to the environment as the structures do not contain zinc and phosphorus that could limit the operation of the catalytic converter in the exhaust pipe.
Source: Egyptian Journal of Petroleum
Institution: Ahmadu Bello University
Language: English
Subfield: Mechanical Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W2946161663