Theoretical study of the impact of quantum chemistry parameters on the behaviour al effect of the coating of a new epoxy prepolymer

The aim of our work is to evaluate the performance behavior of the coating of macromolecule epoxy matrix, tri glycidyl ether ethylene of bisphenol A (TGEEBA) on the corrosion of the carbon steel E24 in a marine environment and examine its mechanism of the coating. Subsequently, we have studied the possible adsorption model on the surface of the carbon steel E24 corroded and can explain the understanding of the interactions between the coating macromolecule and the surface of the carbon steel E24. The coating effect on carbon steel E24 was studied by quantum chemical calculations. The adsorption of TGEEBA on the surface of the carbon steel E24 has been well described by the model Quantitative Structure Property Relationship (QSPR).The mechanism of the behavior of the coating was determined by a potential of zero-load measurement and some electronic parameters. The prediction of the behavior of the coating was carried out by the method of three Becke compounds of the parameter (UB3LYP) whose semi-empirical basis are PM6 and DFT for an eventual composite. These last were used on the basis of (6-311 G). All calculations were performed using Gaussian software bias (03)