十六烷
润滑
润湿
润滑油
氧化物
材料科学
密度泛函理论
氧化铁
摩擦学
薄膜
化学工程
化学
复合材料
化学物理
纳米技术
冶金
计算化学
有机化学
工程类
作者
Thi D. Ta,A. Kiet Tieu,Hongtao Zhu,Buyung Kosasih
摘要
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.
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