PPS-metal adhesion: a density functional theory-based study

We investigate the adhesion of poly(phenylene sulfide) (PPS) on aluminum, copper, silver and gold through simulations involving PPS monomers and single metal atoms. Density functional theory based-total energy calculation results show that PPS binds best to aluminum through the sulfur end of the monomer. Although adhesion to copper is strongest in the other two schemes examined, the energy curves suggest that these may not proceed directly. The models involving silver in general showed the least affinity for PPS adhesion.