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The rapid development of molecular dynamics (MD) simulations, as well as classical and reactive atomic potentials, has enabled tribologists to gain new insights into lubrication performance at the fundamental level. However, the impact of adopted potentials on the rheological properties and tribological performance of hydrocarbons has not been researched adequately. This extensive study analyzed the effects of surface structure, applied load, and force field (FF) on the thin film lubrication of hexadecane. The lubricant film became more solid-like as the applied load increased. In particular, with increasing applied load, there was an increase in the velocity slip, shear viscosity, and friction. The degree of ordering structure also changed with the applied load but rather insignificantly. It was also significantly dependent on the surface structure. The chosen FFs significantly influenced the lubrication performance, rheological properties, and molecular structure. The adaptive intermolecular reactive empirical bond order (AIREBO) potential resulted in more significant liquid-like behaviors, and the smallest velocity slip, degree of ordering structure, and shear stress were compared using the optimized potential for liquid simulations of united atoms (OPLS-UAs), condensed-phase optimized molecular potential for atomic simulation studies (COMPASS), and ReaxFF. Generally, classical potentials, such as OPLS-UA and COMPASS, exhibit more solid-like behavior than reactive potentials do. Furthermore, owing to the solid-like behavior, the lubricant temperatures obtained from OPLS-UA and COMPASS were much lower than those obtained from AIREBO and ReaxFF. The increase in shear stress, as well as the decrease in velocity slip with an increase in the surface potential parameter ζ, remained conserved for all chosen FFs, thus indicating that the proposed surface potential parameter ζ for the COMPASS FF can be verified for a wide range of atomic models.
The rapid development of molecular dynamics (MD) simulations, as well as classical and reactive atomic potentials, has enabled tribologists to gain new insights into lubrication performance at the fundamental level. However, the impact of adopted potentials on the rheological properties and tribological performance of hydrocarbons has not been researched adequately. This extensive study analyzed the effects of surface structure, applied load, and force field (FF) on the thin film lubrication of hexadecane. The lubricant film became more solid-like as the applied load increased. In particular, with increasing applied load, there was an increase in the velocity slip, shear viscosity, and friction. The degree of ordering structure also changed with the applied load but rather insignificantly. It was also significantly dependent on the surface structure. The chosen FFs significantly influenced the lubrication performance, rheological properties, and molecular structure. The adaptive intermolecular reactive empirical bond order (AIREBO) potential resulted in more significant liquid-like behaviors, and the smallest velocity slip, degree of ordering structure, and shear stress were compared using the optimized potential for liquid simulations of united atoms (OPLS-UAs), condensed-phase optimized molecular potential for atomic simulation studies (COMPASS), and ReaxFF. Generally, classical potentials, such as OPLS-UA and COMPASS, exhibit more solid-like behavior than reactive potentials do. Furthermore, owing to the solid-like behavior, the lubricant temperatures obtained from OPLS-UA and COMPASS were much lower than those obtained from AIREBO and ReaxFF. The increase in shear stress, as well as the decrease in velocity slip with an increase in the surface potential parameter ζ, remained conserved for all chosen FFs, thus indicating that the proposed surface potential parameter ζ for the COMPASS FF can be verified for a wide range of atomic models.
This project is supported by the Australian Research Council Discovery Projects DP170103173 and Linkage Project LP160101871. The authors would also like to thank the National Computational Merit Allocation Scheme (NCMAS) and Australia National Computational Infrastructure (NCI) for computing time on the High-Performance Computing Cluster through the UOW/NCI Partner Share Scheme.
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