Investigation of the Interaction of Silane-based Adhesive Primers with Metal Oxide Surfaces Using Molecular Dynamics Simulations

Abstract The interaction of organo-silane adhesive primers with metal oxide surfaces is investigated using molecular dynamics simulations. The organo-silanes studied are of the type used in commercial primers for epoxy adhesives. Aluminum oxide (amorphous) and iron oxide (hematite) are the metal oxide surfaces considered. The simulations are used to elucidate the effects of primer structure, metal oxide composition, morphology and level of hydration on fundamental aspects of the primer-surface interaction. Correlations are made between the results of simulations and previous experiments. The modeling approach may be useful in the design of improved adhesive bonding systems. Key Words: Theorymolecular dynamics simulationsiron oxideaminophenyl trimethoxy silane isomersmorphologygamma-glycidoxypropyl trimethoxy silanealuminium oxideadhesion