Additivation of MoS2 nanosheets to synthetic poly-alpha-olefins base oils: A theoretical study of nanolubrication

A theoretical study considering Density Functional Theory and classical Molecular Dynamics simulations is reported on the of behavior model poly-?-olefins base oils interacting with 2D MoS2 monolayers. materials offer a promising route to enhance anti wear friction reduction. Among them, show set specially favorable properties. The objective present work develop nanoscopic characterization roots use monolayers as additives that reduce respect plain lubricants. Three different types hydrocarbons are considered, including most relevant features these oils: linear, star-like branched compounds. results large affinity three compounds for monolayer surface, leading very efficient adsorption guided by van der Waals interactions well certain charge transfer toward hydrocarbon. development adsorbed layers surface leads changes in oil properties although being concentrated region close monolayer, lower effects at larger distances. presence geometries hinders highly ordered molecular packing beyond layer direct contact surface. Nevertheless, rearrangements top will lead lubrication purposes, enhancing tribological anti-wear nanosheet additivated oils.