A computational study of adhesion between rubber and metal sulfides at rubber–brass interface

Highlights: • An atomic level model for brass–rubber interactions has been presented. • The main adhesion force has been tracked to the rubber sulfur–brass zinc or brass copper interaction. • The model gives new understanding of the adhesion and can be used for further developments of the system. - Abstract: Computational study at level of density functional theory has been carried out in order to investigate the adhesion between rubber and brass plated steel cord, which has high importance in tire manufacturing. Adsorption of natural rubber based adsorbate models has been studied on zinc sulfide, ZnS(1 1 0), and copper sulfide, Cu₂S(1 1 1) and CuS(0 0 1), surfaces as the corresponding phases are formed in adhesive interlayer during rubber vulcanization. Saturated hydrocarbons exhibited weak interactions, whereas unsaturated hydrocarbons and sulfur-containing adsorbates interacted with the metal atoms of sulfide surfaces more strongly. Sulfur-containing adsorbates interacted with ZnS(1 1 0) surface stronger than unsaturated hydrocarbons, whereras both Cu₂S(1 1 1) and CuS(0 0 1) surfaces showed opposite adsorption preference as unsaturated hydrocarbons adsorbed stronger than sulfur-containing adsorbates. The different interaction strength order can play role in rubber–brass adhesion with different relative sulfide concentrations. Moreover, Cu₂S(1 1 1) surface exhibits higher adsorption energies than CuS(0 0 1) surface, possibly indicating dominant role of Cu₂S in the adhesion between rubber and brass