**5. Summary**

In this chapter, an ab-initio modeling of lubricant reactions with a metal Al (111) surface are comprehensively discussed using density functional theory (DFT) and ab-initio molecular dynamics (AIMD) based upon the DFT, to illuminate some reasonable reaction outputs in this lubrication field. Some main points from discussions may include, without any loss of generality:


pieces and adsorbing on the surface, also influenced all the binding states in above. However, the formation of gaseous H2 molecules by means of H ions desorbed from the surface was more favorable in adsorption ends.

aluminum. Journal of Adhesion Science and Technology. 1996;(2):101-121. DOI: 10.1163/

Ab-Initio Modeling of Lubricant Reactions with a Metal Al (111) Surface

http://dx.doi.org/10.5772/intechopen.72512

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**3.** Simulations of ab-initio molecular dynamics starting at room temperature (300 K) for the decomposed intermediates of aliphatic butanoic acid and butanol alcohol on clean Al (111) surface, indicated that, (1) Initial decomposition pieces of these molecules involved attachments of residual alkyl-chains to Al ions via their oxygen ions; (2) In further decomposition reactions, the remaining alkyl-chains may anchor to the surface via their end C ions, with complete liberation of oxygen ions on OH groups from carboxyl (O═C─OH) groups to oxidize the surface; (3) The remaining alkyl-chains did not participate in reactions with the surface, but may serve as molecular caps to inhibit migrations of corrosive species into the oxide surface. And, these chains could be accessible to react with other general lubricants in base oil to form effective boundary thin-films on the surface.
