In this work, a tetrafunctional epoxy resin entitled 2,3,4,5-tetraglycidyloxy pentanal (TGP) was tested and investigated as a potential corrosion inhibitor for mild steel (MS) in 0.5 M H₂SO₄ solution. The corrosion inhibition process for mild steel was employed alongside various techniques, such as potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), temperature effect (TE), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS) and theoretical approaches (DFT, MC, RDF and MD). Further, the corrosion efficacies obtained at the optimum concentration (10⁻³ M of the TGP) were 85.5% (EIS) and 88.6% (PDP), respectively. The PDP results indicated that the TGP tetrafunctional epoxy resin acted the same as an anodic inhibitor type in 0.5 M H₂SO₄ solution. SEM and EDS analyses found that the protective layer formed on the MS electrode surface in the presence of TGP could prevent the attack of the sulfur ions. The DFT calculation provided more information regarding the reactivity, geometric properties and the active centers of the corrosion inhibitory efficiency of the tested epoxy resin. RDF, MC and MD simulations showed that the investigated inhibitory resin have a maximum inhibition efficiency in 0.5 M H₂SO₄ solution.

This paper presents a comprehensive study on the corrosion inhibition properties of new organic compounds, (1H-benzimidazol-2-yl)methanethiol (LF₁) and 1-dodecyl-2-((dodecylthio)methyl)-1H-benzimidazole (LF₂), have been examined for inhibiting of Carbon-Steel (C.S) in 1.0 M HCl. Numerous methods, such as potentiodynamic polarization, electrochemical impedance spectroscopy, scanning electron microscopy (SEM) and Energy Dispersive X-ray (EDX) analysis, atomic force microscopy (AFM), contact angle measurements, UV-visible spectroscopy, and theoretical calculations, were used to evaluate the effectiveness in preventing corrosion. The two benzimidazoles (LF₁ and LF₂)' inhibitory efficacy rose as their concentration increased, peaking at 88.2% and 95.4% respectively. The polarization graphs show a mixed behavior, with anodic predominance for LF₁ and cathodic predominance for LF₂. Thermodynamic investigations showed that the values of ΔG_ads were −40.0 kJ mol⁻¹ for LF₁ and −43.1 kJ mol⁻¹ for LF₂, highlighting their strong adsorption onto the metal surface. Their adsorption process was in line with the Langmuir isotherm. Density Functional Theory (DFT) and Molecular Dynamics (MD) modeling have been utilized to examine and clarify the relationship between the inhibitor and carbon steel (C.S).

A new epoxy monomer, namely, tetraglycidyl-1,2-aminobenzamide (ER), was synthesized by condensation of the amines with epichlorohydrin in a basic medium. The obtained epoxy monomer was characterized by FT-IR and ¹H NMR spectroscopy. Rheological properties of this monomer were determined using an advanced rheometer. Subsequently, the synthesized ER monomer was investigated as corrosion inhibitor for carbon steel in 1 M HCl solution. The adsorption properties of ER were analyzed by electrochemical, surface investigation and theoretical computational studies using DFT and molecular dynamics (MD). Results showed a high dependence of the viscosity of ER on temperature and concentration, and also, that ER has better inhibition performance. A good agreement between the results derived from computational (MD and DFT) and experimental methods was observed. The thermodynamic parameters, along with the kinetic parameters, showed that the adsorption of ER molecules onto carbon steel surface obeyed the Langmuir isotherm model, and the adsorption at metal–electrolyte interfaces involved both chemical and physical adsorption, but predominantly chemisorption mechanism.

Herein, the synthesis, characterization and corrosion inhibition effectiveness of two aromatic epoxy monomers (AEMs) namely, 2-(oxiran-2-yl-methoxy)-N,N-bis(oxiran-2-yl-methyl)aniline (AEM1) and N,N-bis(oxiran-2-ylmethyl)-2-((oxiran-2-ylmethyl) thio)aniline (AEM2), in carbon steel corrosive dissolution in 1 M HCl solution is investigated using computational and experimental techniques. AEM1 and AEM2 were characterized using FT-IR, ¹H NMR and ¹³C NMR spectroscopy techniques. Electrochemical results demonstrated that AEMs act as reasonably good corrosion inhibitors for carbon steel in 1 M HCl medium and their effectiveness followed the sequence: AEM2 (95.4%) > AEM1 (94.3%). A PDP study showed that AEMs act as mixed-type inhibitors with slight anodic predominance. Adsorption of the AEMs obeyed the Langmuir isotherm model. Interactions between AEMs and the metallic surface was further studied using DFT and MD simulations that give several computational parameters such as I, A, E_HOMO, E_LUMO, ΔE, δ, χ, ρ, σ, η, ΔN and E_ads. The experimental and computational results were in good agreement and well complimented each other.

The corrosion inhibition performance of Hexa (3-methoxy propan-1,2 diol) cyclotriphosphazene (HMC) on carbon steel in 3% NaCl solution was investigated by weight loss (WL), potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS) measurements, Density functional theory (DFT) and Monte Carlo (MC) simulation. The corrosion inhibition efficiency at optimum concentration (10-3M) is 99% of HMC at 298 K. The corrosion inhibition efficiency at 10-3 M decreases with increase in temperature. The adsorption of HMC on the surface of carbon steel obeyed Langmuir isotherm. Potentiodynamic polarization study confirmed that inhibitor anodic-type. DFT and Monte Carlo (MC) simulations based computational approaches were under taken to support the experimental findings. DFT studies revealed that HMC interact with metallic surface through donor-acceptor interactions in which the anionic parts act as electron donor (HOMO) and cationic parts behaved as electron acceptor (LUMO). The MC simulations study showed that studied HMC adsorb spontaneously on Fe (110) surface.