1-Butyl-3-methylimidazolium methane sulfonate ionic liquid corrosion inhibitor for mild steel alloy: Experimental, optimization and theoretical studies

Experimental and Theoretical Approach for the Corrosion Deceleration of Mild Steel in Hydrochloric Acid Medium by Two Sulfonamide Derivatives

“…The computational methods provide insights on the effectiveness of the inhibitor and the DFT method predicts the molecule's electronic state and provides sufficient data to calculate, make interpretations on its reactivity and corrosion inhibition efficacy. The implementation of the DFT method has been substantial among researchers for the consciousness of the contrivance of corrosion inhibition to the essence of inhibitor structure interpretation [55–58] . Figure 13 portrays the frontier molecular orbitals i. e., HOMO and LUMO of PQS and MQS in the gas phase (Figure 13(c) and 13(d)), solvent (Figure 13(e) and 13(f)) and DMSO (Figure 13(g) and Figure 13(h)), implicating the prospective adsorption centers on them.…”

“…The implementation of the DFT method has been substantial among researchers for the consciousness of the contrivance of corrosion inhibition to the essence of inhibitor structure interpretation. [55][56][57][58] Figure 13 portrays the frontier molecular orbitals i. e., HOMO and LUMO of PQS and MQS in the gas phase (Figure 13(c) and 13(d)), solvent (Figure 13(e) and 13(f)) and DMSO (Figure 13(g) and Figure 13(h)), implicating the prospective adsorption centers on them. Table 6 relatively depicts calculated quantum chemical parameters that comprise of the energy gap ( ~E) (Eq.…”

Nitrogen–Sulfur Codoped Ti3C2Tx MXene as a Corrosion Inhibitor for Copper in a Chloride Environment: Electrochemical and Computational Studies

“…Inter- and intramolecular modeling were performed via two major methodologies. The first approach involved using the DFT method to calculate the inhibitor molecule’s frontier orbital energies, while the second phase involved calculating the interaction energies between the adsorbed corrosion inhibitor molecule and the Cu surface as well as the phenomenon occurring at the metal/solution interface via molecular dynamics prediction. , The two methodologies aim to corroborate experimental findings with computational studies. The optimized structure and other corresponding parameters like electron density, molecular electrostatic potential (MEP), HOMO, and LUMO are well presented in Figure .…”