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Molecular Dynamics Simulation Of Adsorption And Lubrication Of Hydrocarbons And Aqueous Copolymer Lubricants On Iron And Iron Oxide Surfaces, Thi Dinh Ta
University of Wollongong Thesis Collection 1954-2016
A classical molecular dynamics (MD) simulation has been used to investigate the adsorption and tribological performance of hydrocarbon lubricant between different iron and iron oxide surfaces. A realistic all-atom model of alkane was employed using the COMPASS force field (FF) while the relaxed surfaces and an effective force field for interactions between surface and lubricant were obtained from ab-initio calculations. A comparative analysis of adsorption of six n-alkanes (CnH2n+2, n = 4, 6, 8, 10, 12, 16) on Fe(110), FeO(110), and Fe2O3(0001) and thin film lubrication of hexadecane between Fe(100), Fe(110), Fe(111), …