Novel derivative epoxy resin TGETET as a corrosion inhibition of E24 carbon steel in 1.0 M HCl solution. Experimental and computational (DFT and MD simulations) methods

Furfural Analogs as Sustainable Corrosion Inhibitors—Predictive Efficiency Using DFT and Monte Carlo Simulations on the Cu(111), Fe(110), Al(111) and Sn(111) Surfaces in Acid Media

“…As a preventive method to protect the material from corrosion [5][6][7][8], green-extracted natural products [5,[9][10][11] and small organic chemicals [12][13][14][15][16] have shown good properties. Compounds having heterocyclic and aromatic cores, having heterogeneous atoms such as oxygen, nitrogen and sulfur atoms, are widely used due to π and heterogeneous atom interactions with the surface of the metal [17][18][19][20][21][22].…”

Experimental and theoretical investigations of benzoic acid derivatives as corrosion inhibitors for AISI 316 stainless steel in hydrochloric acid medium: DFT and Monte Carlo simulations on the Fe (110) surface

“…15,16 A variety of organic compounds containing heteroatoms (N, O, S) possess lone-pair electrons or heterocyclic compounds having polar groups and p electrons and lead to electron transfer to the metallic surface and consequently are used successfully to inhibit the corrosion of metal in various aggressive electrolytes through their adsorption on the metal surface. [17][18][19][20] These substances react based on their affinities to be rmly adsorbed on the surface of metals through the electron density of the functional groups as active sites on the exposed surface, thereby preventing the corrosive action in the acidic medium according to several studies. [21][22][23] In order to react across electrons density of the donor atoms or actives sites and linked to possible steric effects and electronic effects, the adsorption of the inhibitor molecule depends on the physicochemical properties.…”

DGEBA‐polyaminoamide as effective anti‐corrosive material for 15CDV6 steel in NaCl medium: Computational and experimental studies

“…In view of this, herein, we have synthesized, characterized, and tested the anti‐corrosive behavior of DGEBA‐polyaminoamide on 15CDV6 steel corrosion in 3.0 wt % NaCl using experimental and computation simulations such as Monte Carlo (MC), molecular dynamics (MD), and density functional theory (DFT) methods. Literature survey shows that previously few studies have been reported dealing with the anti‐corrosive properties of epoxy‐based polymeric materials . However, the effect of other factors such as the chemical structure, orientation of the molecules in space, and molecular properties of the coatings are not clearly explored.…”

“…However, the effect of other factors such as the chemical structure, orientation of the molecules in space, and molecular properties of the coatings are not clearly explored. Therefore, part of the present study is designed to demonstrate the interactions between inhibitor and metallic surface using DFT and MC simulations methods …”