MD simulation/Quantum chemical calculations and experimental studies of Ranunculus bulbosus biomolecules impact on the mild steel dissolution reduction in a destructive acidic liquid

Owing to the movement toward greener earth, this study is a small contribution to this global process. The current research selected the Ranunculus bulbosus (RB) molecules in order to evaluate whether its extract could impart a corrosion-preventive quality to the MS attribute in the HCl condition. To reach this point, some distinct, as well as related tests, were performed. FESEM and AFM confirmed the positive impact of RB extract (RBE) upon the microstructure; the RBE addition considerably smoothened the surface in contrast with the sample doped with no RBE. UV-Vis showed the presence of several functional groups on the surface; while GIXRD provided the reason for the possible complexation of RBE molecules with Fe. Raman test confirmed the presence of inhibitor molecules on the surface via analyzing the carbon-based structures' existence. EIS was used for the corrosion-related analysis, and the increment of inhibitor concentration to 2000 ppm in company with 5 h of drowning time maximized the potency of corrosion resistance to 94%. Also, the corrosion-preventive performance of the RBE was supported by potentiodynamic polarization tests. RBE adsorbed over the surface via Langmuir regulation. Quantum chemical calculations based on the density functional theory (DFT) and molecular dynamics (MD) simulation have delivered helpful information regarding electron transfer and mechanism during adsorption of inhibitor ingredients on the mild steel surface. MD simulation revealed the interaction of inhibitors molecules and surface in addition to their high coverability. Also, DFT results suggested that electron sharing could occur between inhibitors molecules as metallic surfaces. In the end, the comparison of other studies with the current one was provided, and the mechanism was discussed. (C) 2022 Elsevier B.V. All rights reserved.

Automated summary

This study examines the corrosion-preventive properties of Ranunculus bulbosus (RB) extract on mild steel in hydrochloric acid conditions. Various tests were conducted to evaluate the impact of RB extract on the microstructure, surface functional groups, inhibitor concentration, and corrosion resistance. The results showed that RB extract has a positive effect on surface smoothness and inhibits corrosion effectively, making it a promising green alternative for corrosion prevention.