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.


    Zugriff

    Zugriff prüfen

    Verfügbarkeit in meiner Bibliothek prüfen

    Bestellung bei Subito €


    Exportieren, teilen und zitieren



    Titel :

    Quantum Chemical Study of Mechanochemical Reactive Mechanisms of Engine Oil Antiwear Additives


    Weitere Titelangaben:

    Mechan. Machine Science


    Beteiligte:
    Quaglia, Giuseppe (Herausgeber:in) / Gasparetto, Alessandro (Herausgeber:in) / Petuya, Victor (Herausgeber:in) / Carbone, Giuseppe (Herausgeber:in) / Zhang, Chao (Autor:in)

    Kongress:

    International Workshop IFToMM for Sustainable Development Goals ; 2021 November 25, 2021 - November 26, 2021



    Erscheinungsdatum :

    2021-10-14


    Format / Umfang :

    9 pages





    Medientyp :

    Aufsatz/Kapitel (Buch)


    Format :

    Elektronische Ressource


    Sprache :

    Englisch





    Film-Forming Properties of Zinc-Based and Ashless Antiwear Additives

    Taylor, L. / Spikes, H. / Camenzind, H. et al. | British Library Conference Proceedings | 2000


    Film-Forming Properties of Zinc-Based and Ashless Antiwear Additives

    Spikes, Hugh / Camenzind, Hugo / Taylor, Lisa | SAE Technical Papers | 2000


    Tribological Properties of Sulphur-Free Antiwear Additives Zinc Dialkylphosphates (ZDPs)

    Spikes, Hugh / Yagishita, Kazuhiro / Tagawa, Kazuo et al. | SAE Technical Papers | 2011


    Film-forming properties of Zinc-based and ashless antiwear additives

    Taylor,L. / Spikes,H. / Camenzind,H. et al. | Kraftfahrwesen | 2000