Thin film lubrication of hexadecane confined by iron and iron oxide surfaces: A crucial role of surface structure

Authors

Thi Dinh Ta, University of WollongongFollow
A Kiet Tieu, University of WollongongFollow
Hongtao Zhu, University of WollongongFollow
Buyung Kosasih, University of WollongongFollow

RIS ID

103632

Publication Details

Ta, D. T., Tieu, A. K., Zhu, H. T. & Kosasih, B. (2015). Thin film lubrication of hexadecane confined by iron and iron oxide surfaces: A crucial role of surface structure. Journal of Chemical Physics, 143 164702-1-164702-16.

Abstract

A comparative analysis of thin film lubrication of hexadecane between different iron and its oxide surfaces has been carried out using classical molecular dynamic simulation. An ab initio force-field, COMPASS, was applied for n-hexadecane using explicit atom model. An effective potential derived from density functional theory calculation was utilized for the interfacial interaction between hexadecane and the tribo-surfaces. A quantitative surface parameterization was introduced to investigate the influence of surface properties on the structure, rheological properties, and tribological performance of the lubricant. The results show that although the wall-fluid attraction of hexadecane on pure iron surfaces is significantly stronger than its oxides, there is a considerable reduction of shear stress of confined n-hexadecane film between Fe(100) and Fe(110) surfaces compared with FeO(110), FeO(111), Fe₂O₃(001), and Fe₂O₃(012). It was found that, in thin film lubrication of hexadecane between smooth iron and iron oxide surfaces, the surface corrugation plays a role more important than the wall-fluid adhesion strength.