Effect of pretreatment on the interfacial bonding strength between modified polyolefin and aluminum foil treated with trivalent chromium chemical conversion: Experimental, quantum chemical calculations and molecular dynamics simulation

[Display omitted] •The effect of pretreatments on the deposition of Cr(III) conversion coating was investigated.•The chemical composition of different Cr(III)-converted foils was investigated.•The surface free energy on the different Cr(III)-converted foils was studied.•The wettability of GMA-g-PBE melts on the substrate was investigated.•The interfacial bond mechanism was studied by computational simulation techniques. Good adhesive strength and joint durability are necessary for aluminum (Al)/polymer laminated film for lithium-ion battery packages. A pretreatment method involving alkaline degreasing followed by acid pickling was employed to treat the Al foil surface to facilitate the deposition of trivalent chromium [Cr(III)] conversion coating on the surface. The adhesive strength between propylene-based elastomer grafted glycidyl methacrylate (GMA-g-PBE) and Cr(III)-converted Al foil pretreated with 0.5 M HF pickling was 51% higher than Cr(III)-converted Al foil without pretreatment. Moreover, the effect of different pretreatments on the interfacial bond strength of GMA-g-PBE/Cr(III)-converted Al foil was studied from macroscopic to microscopic perspectives. The results indicate that the pretreatment of 0.5 M HF pickling results in complete coverage of the Cr(III) compounds and the formation of a thicker Cr(III) conversion coating on the Al foil compared to other pretreatments. A higher content of Cr(III) compounds results in an increased surface free energy of Cr(III)-converted Al foil, improving the wettability of adhesive melt on the substrate and enhancing the adhesion strength. Moreover, quantum chemical calculations and molecular dynamics simulations were used to investigate the interface bonding mechanism, and the results indicate that GMA in the adhesive exhibits a higher binding energy with Cr(III) oxides and hydroxides compared to Al oxides and hydroxides.