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

Journal Article


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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.

Publication Date


  • 2015

Citation


  • 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.

Scopus Eid


  • 2-s2.0-84945546397

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=5826&context=eispapers

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/4799

Has Global Citation Frequency


Start Page


  • 164702-1

End Page


  • 164702-16

Volume


  • 143

Place Of Publication


  • United States

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.

Publication Date


  • 2015

Citation


  • 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.

Scopus Eid


  • 2-s2.0-84945546397

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=5826&context=eispapers

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/4799

Has Global Citation Frequency


Start Page


  • 164702-1

End Page


  • 164702-16

Volume


  • 143

Place Of Publication


  • United States