Influence of crystalline surface of iron oxide (Fe2O3) on its intermolecular interactions with organic coating: A molecular dynamics simulation investigation

In the present paper, classical molecular dynamics (MD) simulations were applied to examine the effects of crystalline surfaces of iron oxide on its intermolecular interactions with organic corrosion resistant molecules of epoxy resin. The Fe2O3 type of oxidized iron was chosen for this purpose. The selected surfaces here include (001), (010), (012) and (101). By comparing the distance of epoxy resin molecule relative to the highest atomic row of iron oxide it was found that the epoxy resin molecule has an affinity towards all considered surfaces. Also, the computed energetic data clarified that the adhesion level of epoxy resin adsorbed to iron oxide substrate followed the trend of: (010) > (001) > (101) > (012). These observations suggest that the coating molecules interact with different energy values with different iron oxide planes.

Keywords:

Iron oxide , Epoxy resin , Adhesion , Molecular dynamic simulation