Impact of chosen force fields and applied load on thin film lubrication

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