Journal of Nanomedicine & Nanotechnology

Experimental, DFT and MD simulation of newly synthesized quinoline derivatives as corrosion inhibitors for carbine steel in aggressive environment

26^th International Conference on ADVANCED NANOSCIENCE AND NANOTECHNOLOGY

December 05-06, 2022 | Dubai, UAE

Hicham Fakhry, M Rbaa, F Benhiba, T Laabissi, A Zarrouk, H Oudda, B. Lakhrissi, B Hammouti and A Guenbour

Ibn Tofail University, Morocco
Mohammed V University, Morocco
Université Mohamed Premier, Morocco

Posters & Accepted Abstracts: J Nanomed Nanotechnol

Abstract:

Metal corrosion with its various forms, is a phenomenon that is continuous in space and time and often difficult to eliminate completely. Indeed, Metallic materials such as steels, which are the basic materials in the construction of many structures and technological industry, are strongly affected by corrosion in aggressive area. The present work aims to examine the power inhibition of the two new organic analogs of the Quinoline family [DEMQ] and [HBMQ] against the dissolution of C38 steel in HCl electrolyte. Gravimetric, ac impedance, potentiodynamic polarization measurements (PDP) and surface morphology analyze by scanning electron microscopy with energy dispersive spectroscopy (SEM/EDXS) and UV–Vis-NIR spectroscopy were coupled to establish inhibition performance. Then, quantum mechanics methods like Density Functional Theory (DFT) and Molecular Dynamic Simulation (MD) were used to demonstrate the adsorption process of inhibitory molecules. Based on EIS results, the investigated derivatives effectively inhibit the degradation of C38 steel over the entire concentration range with a maximum efficiency of 96,9 % and 95,8 % for [DEMQ] and [HBMQ], respectively at 10-3 M. In addition, the PDP studies revealed that [HBMQ] and [CBMQ] compounds acted according to a mixed-type mechanism. Moreover, the adsorption mechanism follows the Langmuir isotherm model. The quantum theoretical study by the quantum theoretical study by DFT and MD confirmed the experimental results. The theoretical approach confirms the experimental study. Both analogues exhibit a high degree of protection and high stability at high temperatures in aggressive environments.