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Study of corrosion behaviour could benefit from quantum chemical calculation to investigate the role of adsorption of main anions such as OH⁻ and Cl⁻ on metallic surfaces. The purpose of this study is to report the quantum chemical study of aluminium immersed in NaOH, NaCl and HCl solutions and verifying the calculations by potentiodynamic and open-circuit potential (OCP) measurements.

The electrochemical evaluations based on potentiodynamic polarization and OCP experiments were carried out. For theoretical investigations, the quantum chemical calculation was performed. In this regard, the adsorption of Cl⁻, OH⁻ and H⁺ on aluminium surface was investigated. Furthermore, the natural bond orbital for the direction and magnitude of charge transfer interactions was calculated.

The calculations indicate that higher interaction energy between ions with the metallic cluster being modelled together with natural bond orbital calculations of direction and magnitude of charge transfer accurately predicts corrosion.

This paper shows that ions such as Cl⁻, OH⁻ and H⁺ cause the corrosion of aluminium in NaOH, NaCl and HCl environments. The overall theoretical data corroborate with experimental results.

The purpose of this study is to perform quantum chemical calculations based on the DFT method on four bipyrazoles used as corrosion inhibitors for the plain carbon (“mild”) steel in acid media to determine the relationship between inhibition efficiency and the molecular structure of inhibitors.

Several quantum chemical parameters, such as the charge distribution, energy and distribution of highest occupied molecular orbital and lowest unoccupied molecular orbital, the absolute electronegativity (χ) values and the fraction of electrons (△N) transferring from inhibitors to the steel surface, were calculated and correlated with inhibition efficiencies.

The results showed that the inhibition efficiency of bipyrazole increased with the increasing in EHOMO, and the areas containing N atoms were the most probable sites to donate electrons for adsorbing the inhibitor molecules onto the metal surface.

It is a useful method to investigate the mechanisms of reaction by calculating the structure and electronic parameters, which can be obtained by means of theoretical quantum theory. Thus, the behavior and mechanism of the organic inhibitors can be obtained. Quantum chemical method can also be used to guide the selection and molecular design of inhibitors.

This paper aims to investigate the corrosion inhibition ability of 4–(4-nitrophenyl) thiazol-2-amine (NPT) on the copper in 1 M HCl.

The corrosion inhibitory ability of NPT on the copper in 1 M HCl was studied by electrochemical impedance spectroscopy, scanning electron microscopy and atomic force microscopy. Theoretical calculations (molecular dynamics simulation, density functional theory and the nucleus independent chemical shift [NICS] as aromaticity indicator of the molecule) were also performed.

The corrosion inhibition efficacy of this compound was about 80%. Nyquist plots display a small arc contributed to the film or oxide layer resistance and a large loop associated with charge transfer resistance. The inhibitor adsorption was under Langmuir’s adsorption model. ΔG⁰_ads values point to the presence of physical and chemical adsorption. Results of quantum chemical calculations showed that NPT has better interaction with copper than NPTH⁺. NICS of NPT in benzene or thiazole rings was less negative compared to NICS of NPTH⁺. Thus NPT shows less aromaticity compared with NPTH⁺, showing NPT can have better interaction with copper than NPTH⁺. NPT had more negative E_int value and more interactions with the Cu relative to NPTH⁺, this result was in agreement with the results of quantum chemical calculations.

NPT is an efficient corrosion inhibitor for copper in HCl. Theoretical calculations showed that NPT can have better interaction with copper than NPTH⁺. The results of the theoretical studies were in good agreement with the experimental studies.

At present, research on the preparation of corrosion inhibitors using modified pyrimidine derivatives is still blank. The purpose of this study is to synthesize a new cationic mercaptopyrimidine derivative quaternary ammonium salt, known as DTEBTAC, that can be used as a corrosion inhibitor to slow down the metal corrosion problems encountered in oil and gas extraction processes.

A new corrosion inhibitor was synthesized by the reaction of anti-Markovnikov addition and nucleophilic substitution. The weight loss method was used to study the corrosion inhibition characteristics of synthetic corrosion inhibitors. Electrochemical and surface topography analyses were used to determine the type of inhibitor and the adsorption state formed on the surface of N80 steel. Molecular dynamics simulations and quantum chemistry calculations were used to investigate the synthetic corrosion inhibitor’s molecular structure and corrosion inhibition mechanisms.

The results of the weight loss method show that when the dosage of DTEBTAC is 1%, the corrosion rate of N80 steel in hydrochloric acid solution at 90? is 3.3325 g m-2 h-1. Electrochemical and surface morphology analysis show that DTEBTAC can form a protective layer on the surface of N80 steel, and is a hybrid corrosion inhibitor that can inhibit the main anode. Quantum chemical parameter calculation shows that DTEBTAC has a better corrosion inhibition effect than DTP. The molecular dynamics simulation results show that DTEBTAC has stronger binding energy than DTP, and forms a network packing structure through hydrogen bonding, and the adsorption stability is enhanced.

A novel cationic mercaptopyrimidine derivative quaternium-ammonium salt corrosion inhibitor was designed and provided. Compared with the prior art, the preparation method of the synthesized mercaptopyrimidine derivative quaternary ammonium salt corrosion inhibitor is simple, and the presence of nitrogen-positive ions, sulfur atoms and nitrogen-rich atoms has an obvious corrosion inhibition effect, which can be used to inhibit metal corrosion during oil and gas field exploitation. It not only expands the application field of new materials but also provides a new idea for the research and development of new corrosion inhibitors.

The main purpose of the present work is to introduce two new Schiff bases as corrosion inhibitors (CIs) for carbon steel (CS). The anti-corrosion performance of these Schiff bases having N and S heteroatoms in their structures was investigated and compared in 2 M HCl electrolyte. The inhibitory activity of these Schiff bases was also assessed.

Common electrochemical assays like potentiodynamic polarization and electrochemical impedance measurements were used to evaluate the ability of compounds in reduction of the rate of corrosion. Quantum chemical calculations (QCCs) were also used to examine the corrosion inhibitive and the process related to the electrical and structural characteristics of the molecules acting as CIs.

The electrochemical measurements indicate that both Schiff bases acted as the efficient CIs of CS in 2 M HCl electrolyte. The adsorption of the Schiff base on the surface of the CS caused the corrosion to be inhibited. The change of Gibbs energies indicated that both physical and chemical interactions are involved in the adsorption of NNS and SNS on CS surfaces. The predicted QCCs of the CIs neutral and positively charged versions were well-aligned with those obtained by electrochemical experiments.

Using electrochemical experiments and quantum chemical modelings, two new Schiff bases, N-2-((2-nitrophenyl)thio)phenyl)-1-(pyrrole-2-yl)methanimine (NNS) and N-2-((2-nitrophenyl)thio)phenyl)-1-(thiophen-2-yl)methanimine (SNS), were evaluated as anti-corrosion agents for CS in 2 M HCl electrolyte. The DFT calculations were considered to compute the quantum chemical parameters of the inhibitors.

This study aims to investigate the inhibition performance of an aqueous extract of Matricaria recutita chamomile on the corrosion of S235JR steel in 0.5 M NaCl by using electrochemical impedance spectroscopy (EIS) and polarization measurements.

The inhibition performance was investigated using EIS and polarization measurements. Surface analysis demonstrates the presence of a protective layer on the steel surface in the presence of the extract. Quantum chemical parameters calculated for the molecules contained in the aqueous extract are interpreted to predict the corrosion inhibition efficiency of the considered extract.

The inhibition efficiency of chamomile aqueous extract for S235JR steel increases with increasing amounts of plant concentration and with an increase in the immersion time. The optimal inhibition efficiency of chamomile extract, 98.90 per cent, was achieved for S235JR steel when immersed in 15 per cent v/v of extract concentration for 2 h. The surface analysis in the absence and presence of the chamomile extract confirmed the formation of a protective layer on steel surface. The quantum chemical calculations allowed to explain the great inhibition efficiency values by interpreting the calculated quantum parameters.

This is the first study carrying out an experimental and theoretical investigation on M. recutita chamomile as a green corrosion inhibitor, with interesting potential industrial applications.

This paper aims to study inhibitory effect of 4-aminothiophenol on the corrosion of mild steel (MS) in 0.5 M HCl.

In this study, electrochemical experiments, quantum chemical calculations, potentiodynamic measurements, linear polarization resistance and scanning electron microscopy were used.

The experimental results suggest that this compound is efficient corrosion inhibitor and the inhibition efficiencies increase with increasing their (from 0.5 to 10.0 mM.) concentrations. This reveals that inhibitive actions of inhibitors were mainly due to adsorption on mild steel surface. The adsorption of these inhibitors was found to obey Langmuir adsorption model. The computed quantum chemical features show good correlation with empirical inhibition efficiencies.

The 4-aminothiophenol is suitable inhibitor for application in closed-circuit systems against corrosion. The study is original and has great impact in industrial area. The obtained theoretical results have been adapted with the experimental data.

The purpose of this paper is to study the corrosion inhibition performance of an eco-friendly drug clozapine on the corrosion of copper in 1.0 M nitric acid and 0.5 M sulfuric acid solutions.

The corrosion inhibition nature of inhibitor molecule was evaluated by weight loss, electrochemical impedance spectroscopy and potentiodynamic polarization studies. An attempt was made to correlate the molecular properties of neutral and protonated forms of inhibitor molecule using quantum chemical calculations. The effect of temperature on the corrosion inhibition efficiency was also studied using electrochemical impedance spectroscopy. The potential of zero charge was determined to explain the mechanism of corrosion inhibition.

The studies on corrosion inhibition performance of clozapine showed that it has good corrosion inhibition efficiency on the corrosion of copper in 1.0 M nitric acid and 0.5 M sulfuric acid solutions. The adsorption of clozapine molecules onto the copper surface obeyed the Langmuir adsorption isotherm. The value of free energy of adsorption calculated is very close to −40 kJmol⁻¹, indicating that the adsorption is through electrostatic coulombic attraction and chemisorption. The decrease in the value of energy of activation with the addition of inhibitor also shows the chemisorption of the inhibitor on the metal surface. The potential of zero charge and quantum chemical studies confirmed that the protonated molecules also get involved in the corrosion inhibition process through physisorption.

The present work indicates that clozapine can act as a good corrosion inhibitor for the corrosion of copper in acid media.

The purpose of this paper is to investigate the surface properties, particle sizes and corrosion inhibition performance of sodium dodecyl sulfate (SDS) in the presence of imidazolium-based ionic liquid as an additive. Up to now, different properties of alone surfactants and ionic liquids have been studied. However, few studies have been devoted to mixed ionic liquid and surfactant. The significance and novelty of this research is the investigation of 1-methylimidazolium trinitrophenoxide ([MIm][TNP]) as ionic liquid effects on SDS corrosion behavior.

The inhibition effect of [MIm][TNP], SDS and their mixtures on mild steel surface in 2 M hydrochloric acid (HCl) solution was examined by electrochemical impedance spectroscopy, potentiodynamic polarization (PDP), scanning electron microscopy (SEM), atomic force microscopy and quantum chemical calculations as well as dynamic light scattering (DLS) and surface tension measurements to discuss surface properties of studied solutions.

Based on the results, ionic liquid/SDS mixtures significantly indicated better inhibition properties than pure surfactant solution. PDP curves indicated that the studied compounds act as mixed-type of inhibitors. The critical micelle concentration, surface properties and particle sizes were investigated from the surface tension measurements and DLS results.

Adsorption of the inhibitors on the steel surface obeyed the Villamil adsorption model. SEM was used for surface analysis and verified the inhibition efficiency of mixed IL/SDS system. Quantum chemical calculations were performed using density functional theory, and a good relationship between experimental and theoretical data has been obtained.

The aim of this study is to evaluate the corrosion inhibitory properties of three piperazine derivatives – Ethyl 5-(piperazine-1-yl) benzofuran-2-carboxylate (EPBC), 5-[4–(1-tert-butoxyethenyl) piperazin-1-yl]-1-benzofuran-2-carboxamide (BBPC) and Tert-butyl-4–(2-(ethoxycarbonyl)benzofuran-5-yl)-piperazine-1-carboxylate (TBPC) – on Al surfaces in the presence of hydrochloric acid (HCl). The research uses density functional theory (DFT) and molecular dynamics simulations to explore the effectiveness of these derivatives as corrosion inhibitors and to understand their adsorption behavior at the molecular level.

This study uses a computational approach using DFT at various levels (B3LYP/6–31+G(d,p), B3LYP/6–311+G(d,p), WB97XD/DGDZVP) to calculate essential quantum chemical parameters such as energy gap (ΔE), ionization energy (I), absolute electronegativity (χ), electron affinity (E), dipole moment (µ), absolute softness (s), fraction of electron transferred (ΔN) and absolute hardness (η). The Fukui function and local softness indices are used to assess the sites for electrophilic and nucleophilic attacks on the inhibitors. Molecular dynamics simulations are performed to analyze the adsorption behavior of these derivatives on the Al (110) surface using the adsorption locator method. Theoretical methods like DFT provide quantum chemical parameters, explaining inhibitor reactivity, whereas molecular dynamics simulate adsorption behavior on Al (110), both supporting and correlating with experimental inhibition efficiency trends.

This study demonstrates that all three piperazine derivatives exhibit strong adsorption on the Al surface, with high adsorption energies, good solubility and low toxicity, making them effective corrosion inhibitors in acidic environments. Among the three, TBPC showed superior inhibitory performance, particularly in the presence of HCl, due to its optimal electronic properties and stable adsorption on the Al (1 1 0) surface.

This research contributes to the field by combining DFT calculations and molecular dynamic simulations to evaluate the corrosion inhibition potential of piperazine derivatives comprehensively. This work advances the understanding of the adsorption mechanisms of organic inhibitors on metal surfaces and offers a detailed quantum chemical and adsorption behavior analysis.