Corrosion inhibition behavior of 2‑(4‑methoxyphenyl)‑benzothiazole on mild steel corrosion through design of experiments approach, quantum chemical calculations and molecular dynamics simulation

چکیده مقاله

In this research, corrosion inhibition of 2-(4-methoxyphenyl)-benzothiazole as a novel inhibitor was considered by electrochemical impedance spectroscopy (EIS). Obtained data from EIS were assessed to model the corrosion inhibition procedure over the equivalent circuit. Experimental design approach in the feld of corrosion science was studied in this research. It is an essential step in studying the corrosion of mild steel data of multifaceted chemical systems to control the number of principal factors. The multivariate statistical design of experiments (DOE) method represents a hopeful and efcient optimization technique, which can overwhelm the limits of traditional optimization methods. Achieved optimum values by DOE were 25 °C, 0.001 M and 2 M for temperature, inhibitor and hydrochloric acid concentrations, respectively, which gave 97.8% inhibition efciency. The inhibitory and adsorption of the inhibitor molecules were investigated by the quantum calculation and molecular dynamics (MD) simulation. The quantum calculations reveal suitable intrinsic molecular parameters of the inhibitor. MD simulations predicted the parallel orientation of the inhibitor on the Fe(110) surface and the proper adsorption energy.