Production of an environmentally stable anti-corrosion film based on Esfand seed extract molecules-metal cations: Integrated experimental and computer modeling approaches.

This study aims at finding a suitable alternative for traditional and hazardous organic/inorganic corrosion inhibitors. In this study, the aqueous extract of Esfand seed (ESE) was used as a unique green source of nitrogen-based organic compound with great capability of the steel corrosion inhibition in a saline solution. Surface and electrochemical analyses were carried out by Ultraviolet-visible spectroscopy (UV), Fourier-transform infrared spectroscopy (FT-IR), Grazing incidence X-ray diffraction (GIXRD), field emission scanning electron microscopy (FE-SEM), energy-dispersive X-ray spectroscopy (EDS), atomic force microscopy (AFM), electrochemical impedance spectroscopy (EIS), and polarization methods. Furthermore, the adsorption of inhibitors on the steel surface was explored by Monte Carlo (MC), molecular dynamics (MD) and quantum mechanics (QM) methods. The electrochemical studies established the effectiveness of the zinc cations addition to the ESE containing solution on its inhibition efficiency. The sample inhibited by 300 ppm ESE + 700 ppm Zn showed the highest anti-corrosion properties. The inhibition efficiency of this sample was reached 98.8% after 264 h which is much higher than those reported in the previous studies. QM computations proved the formation of complexes via donor-acceptor action. MC and MD simulations supported the inhibitors adsorption on the steel.