A theoretical atomic-scale study of polymer/metal oxide interface

Organic coatings are thin protective layers that by creating them on the surface of metals, the relationship between the surface and the environment can be interrupted. These materials often include paints, varnishes, rubber and plastic and bitumen coatings [1]. Thin films absorbed on the surface of metal layers create a barrier between metal and corrosive materials [2]. Recently, the use of molecular dynamics simulation software to evaluate the anti-corrosion coatings for metals has increased. Here, molecular dynamics (MD) simulations were applied [3] for comparison of the adhesion of polyethylene terephthalate, polyethylene isophenolate, polybutylene terephthalate and polybutylene isophthalate (Figure 1 (a,b,c,d)) coatings on the iron oxide surfaces. Binding energy parameter (ΔEbinding) calculations show that the polymers coating strongly attached to surfaces of FeO and Fe2O3. It was found that among polymers, polyethylene isophthalate had the highest amount of adsorption energy on the Fe2O3 (100) surface. The binding energies of polybutylene isophthalate with FeO and Polyethylene isophthalate with Fe2O3 were -267.01 and -860.90 kcal/mol, respectively. These negative values quantitatively confirm the interfacial interactions exist between iron oxides surface and coating films. Figure 5- Molecular structures of (a) ethylene terephthalate, (b) ethylene isophenolate, (c) butylene terephthalate, (d) butylene isophthalate.