The life of tribopairs is often limited by the ability of their friction reduction and wear resistance. The ability to predict friction and wear, particularly for the comprehensive effects of lubricant, additive and coating characteristics, would greatly aid the development process of both tribopairs and lubricants, especially, advanced environment friendly lubricants. The purpose of this discussion is to study mechanochemical reactive mechanisms of engine oil antiwear additives via DMol3 module in Materials Studio package, which is a first-principles-based quantum chemistry density functional theory (DFT) program. The S and P atoms, and PO molecules were used as species, Fe(100), Al(100) and Cu(100) surfaces were employed as the adsorption surfaces. Effects of species, adsorption position and surface on mechanochemical reactive were investigated. S atom adsorbed on Fe(100), Al(100), and Cu(100) surfaces unconditionally, while PO molecule adsorbed on Fe(100) surface unconditionally and on Al(100) and Cu(100) surfaces conditionally. The most stable S atom and PO molecule adorption surface order was Fe, Al, Cu. The most stable adsorption site of S atom order was hollow, bridge, top. The most stable adsorption site of PO molecule on Fe(100) surface order was hollow, bridge, top. Lateral repulsion among atoms and molecules on surfaces influenced adsorption configurations and energies. The coverage of the species adsorption on surfaces depended on adsorption surface and position site.
Quantum Chemical Study of Mechanochemical Reactive Mechanisms of Engine Oil Antiwear Additives
Mechan. Machine Science
International Workshop IFToMM for Sustainable Development Goals ; 2021 November 25, 2021 - November 26, 2021
2021-10-14
9 pages
Aufsatz/Kapitel (Buch)
Elektronische Ressource
Englisch
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