Fabrication of polymer based epoxy resin as effective anti-corrosive coating for steel: Computational modeling reinforced experimental studies

Abstract The objective of this study is formulation of an effective anti-corrosive coatingfor carbon steel corrosion in 3wt% NaCl medium. The formulation (TGEDA-MDA) consist of anepoxy resin (TGEDA) cured with a methylene dianiline (MDA).The anticorrosive performance coating was investigated using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS). Investigated TGEDA-MDA acted as effective anti-corrosive coating with protection efficiency of approximately 93 %. PDP results showed that TGEDA-MDA inhibited the cathodic reactions. The experimental results were supported by several computational approaches such as density functional theory (DFT), molecular dynamic (MD) and Monte Carlo (MC) simulations to explore the interactions between the TGEDA-MDA and the steel surface. Computational results showed that TGEDA-MDA possesses a strong adhesion onto the carbon steel surface and acquires the flat or horizontal orientation.