Communications Chemistry (Dec 2021)
Mechanochemistry of phosphate esters confined between sliding iron surfaces
Abstract
Antiwear additives are crucial to ensuring the reliable operation of lubricated machine components, but virtual screening to obtain new additives has hardly been explored. Here, the authors use nonequilibrium molecular dynamics simulations with a reactive force field to investigate the mechanochemical dissociation of phosphate esters with different alkyl substituents to inform future molecular design.