Shear-driven reactions of organosulfur compounds on ferrous surfaces: A molecular dynamics study

Reactive molecular dynamics simulations were used to investigate reactions between di- tert -butyl disulfide and ferrous surfaces. Tribochemical characterized with without a model base oil, n -dodecane, on either Fe(100) or H-passivated Fe 2 O 3 Reaction yield increased both temperature pressure for all systems. The presence of the oil did not significantly affect reaction pathway, but impeded transmission shear stress reactants. Replacing ideal surfaces enabled pathways involving oxygen from surface decreased yield. rate-limiting step was analyzed in context Bell as towards better understanding tribochemical reactions. • Reactions di-tert-butyl modeled. iron oxide had lower different than Fe(100). H sulfide formation. Pressure-dependence due its alignment.