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

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 fro...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-10, Vol.143 (16), p.164702-164702
Main Authors: Ta, D T, Tieu, A K, Zhu, H T, Kosasih, B
Format: Article
Language:English
Subjects:
ADHESION
Adhesive strength
COMPARATIVE EVALUATIONS
Computer simulation
DENSITY FUNCTIONAL METHOD
Density functional theory
FERRITES
FLUIDS
HEXADECANE
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
INTERACTIONS
IRON
IRON OXIDES
LUBRICANTS
Lubricants & lubrication
LUBRICATION
Molecular dynamics
Oxidation
Parameterization
Rheological properties
SHEAR
Shear stress
SIMULATION
STRESSES
Surface corrugation
SURFACE PROPERTIES
Surface structure
SURFACES
THIN FILMS
Tribology
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4933203