Development of new polymer composites formulated by glass as a potential protective coating for 3D printed H13 steel in acidic medium: DFT, MC and MD computational

Abstract

This paper highlights the anticorrosion protection potential of new EPT/MDA, EPT/MDA/0.04 and EPT/MDA/0.08 cured epoxy polymer composite coatings to protect 3D printed H13 steel surface in 1 M HCl medium. These polymer composite coatings were obtained through a condensation reaction between 2,4,6-tris(4-(2-(4-(2-methoxy oxiran) phenyl) propan-2-yl)phenoxy)-1,3,5-triazine (EPT) and methylene dianiline (MDA) as crosslinking agent. Varying percentages (0.04 and 0.08) of glass oxide were added as charge. Characterization of these coatings was performed using Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), electrochemical measurements (PDP and EIS) and contact angle (CA). The corrosion currents density showed a significant decrease in the presence of different polymer composite coatings. The anticorrosion protection was shown to increases with increasing charge of oxide glass in composite, achieving a maximum of 93% in protection efficiency for EPT/MDA/0.08. A morphology analysis by SEM indicated a smooth surface in presence of polymer composites, even more significantly with EPT/MDA/0.08. Furthermore, FTIR data confirm the retention of EPT/MDA, EPT/MDA/0.04 and EPT/MDA/0.08 on the H13 steel surface. DFT calculation provided insights on the nature and active centers of the corrosion inhibitory efficiency of the polymer composite coatings assessed. MC and MD simulation showed that the investigated polymer composites have the maximum inhibition efficiencies at nitrogen and oxygen heteroatoms.