Enhancing lubricating oil properties using novel quinazolinone derivatives: DFT study and molecular dynamics simulation

• Published in: Journal of molecular structure 2019-01, Vol.1175, p.788-796
• Main Authors: Elkholy, Ayman E., Rizk, Sameh A., Rashad, Ahmed M.
• Format: Article
• Language: English
• Subjects: Antiwear additive; DFT; Lubricating oil; Molecular simulation
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2018.08.045

Lubricating oils are of a paramount importance for smoothing the movement of automotive engine components and maintaining the overall performance of vehicles. These oils are composed of base oil produced mainly from crude oil in addition to some enhancing additives, among them are antiwear additives and antioxidants. Herein, we report on the synthesis and spectroscopic characterization of four quinazolinone derivatives and their application as antiwear additives and antioxidants. These compounds have been synthesized via microwave-assisted method, differing in certain functional groups, and their structures have been confirmed by elemental analysis and spectroscopic analyses including 1H-NMR and FT-IR. In an attempt to investigate the tribological performance enhancement and the antioxidation effect of these compounds for lubricating oil, DFT-based quantum calculations were run and discussed. In addition, molecular dynamics simulation was performed to model the adsorption orientations of these compounds over Fe (110) surface to explain how their tribological enhancement and antioxidation performance proceed. [Display omitted] •Four quinazolinone derivatives were synthesized with confirmed structures.•These compounds were theoretically investigated as anti-wear additives.•The theoretical study involved DFT calculations and molecular dynamics simulation.•The calculated DFT parameters corroborate with molecular simulation outputs.