Theoretical studies on the corrosion inhibition performance of three amine derivatives on carbon steel: Molecular dynamics simulation and density functional theory approaches

Shahraki, Mehdi; Dehdab, Maryam; Elmi, Shirin

doi:10.1016/j.jtice.2016.02.010

Cited by 109 publications

(32 citation statements)

References 51 publications

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“…It is widely accepted that a better inhibitor should have a higher E HOMO and a lower E LUMO. [64][65][66] Therefore, the trend obtained for E LUMO is not compatible with the order of the experimental inhibition efficiency data (h 3-PCPTC > h 4-PCPTC ), which suggests the complex nature of the interactions involved in the corrosion inhibition process. Meanwhile, the E HOMO and E LUMO of the protonated molecules are lower than those of the non-protonated molecules.…”

Section: Quantum Chemical Calculationsmentioning

confidence: 77%

“…E HOMO describes the electron donating ability of a molecule, whereas E LUMO denotes the electron accepting ability of a molecule. [64][65][66] From Fig. 12, it can be seen that the HOMO is spread principally on the heteroatoms and Schiff base structure in the non-protonated molecules, while the LUMO is mainly distributed over the whole structure.…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

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Inhibition of mild steel corrosion in hydrochloric acid using two novel pyridine Schiff base derivatives: a comparative study of experimental and theoretical results

et al. 2017

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Section: Quantum Chemical Calculationsmentioning

confidence: 77%

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

Inhibition of mild steel corrosion in hydrochloric acid using two novel pyridine Schiff base derivatives: a comparative study of experimental and theoretical results

et al. 2017

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“…The B3LYP functional with a 6-311++G (d, p) basis set in an aqueous phase was applied to geometrically optimize molecular structures and obtain corresponding parameters. [31,32] On the basis of the optimized geometric structures, the hydrophobicity (Log P) of both cations was calculated using the Hyperchem 7.5 software.…”

Section: Quantum Chemical Calculationmentioning

confidence: 99%

Comparative study on two imidazolium‐based ionic liquid surfactants as corrosion inhibitors for N80 steel in 15% hydrochloric acid solution

Qiao

Zeng

2020

Materials & Corrosion

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A comparative study on 1-dodecyl-2,3-dimethylimidazolium chloride ([DDMIM]Cl) and 1-benzyl-3-dodecyl-2-methylimidazol-1-ium chloride ([BDMIM]Cl) as corrosion inhibitors for N80 steel in a 15% hydrochloric acid solution was performed by surface tension tests, electrochemical measurements, weight loss, scanning electron microscopy, atomic force microscopy, and theoretical calculations. The experimental results confirm that [DDMIM]Cl and [BDMIM]Cl act as mixed-type inhibitors. The adsorption of both inhibitors on the N80 steel surface obeys the Langmuir adsorption isotherm, and [BDMIM]Cl exhibits better inhibitive performance, lower critical micelle concentration (CMC), and a lower ratio of saturation adsorption concentration on the steel surface to its own CMC than [DDMIM]Cl. The results of theoretical calculations reveal that the electron-donating/accepting capacities and hydrophobicity of the benzyl substituent in the imidazole ring are essential for preventing steel corrosion in acid media.

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“…Nyquist plots of the MS in acidic solutions with and without various concentrations of STQ, FVQ and BMQ at 303 K after 30min of immersion are given in Figures 7a-7c. Which a single capacitive loop is clearly observed over the frequency range studied [57,58]. Also appearing are depressed Nyquist plots into the real axis and imperfect semicircles, what can explained by the non-homogeneity and roughness of the MS surface [59].…”

Section: Ac Impedance Studymentioning

confidence: 82%

Understanding the Adsorption of Quinoxaline Derivatives as Corrosion Inhibitors for Mild Steel in Acidic Medium: Experimental, Theoretical and Molecular Dynamic Simulation Studies

Lgaz¹,

Salghi²,

Jodeh³

et al. 2016

J Steel Struct Constr

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The anti-corrosive properties of (E)-3-styrylquinoxalin-2(1H)-one (STQ), (E)-1-benzyl-3-(4-methoxystyryl) quinoxalin-2(1H)-one (BMQ) and (E)-3-(2-(furan-2-yl) vinyl) quinoxalin-2(1H)-one (FVQ) were analyzed by different techniques such as: potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), weight loss (WL) and molecular modeling by DFT method and Monte Carlo simulation studies. All quinoxaline derivatives showed appreciable inhibition efficiency. Among the quinoxaline derivatives studied, BMQ exhibited the best inhibition efficiency. The results from the experimental and theoretical investigations show that the order of inhibition efficiency by the quinoxaline derivatives follow the order BMQ > FVQ> STQ. The experimental results suggest that the three tested inhibitors function as mixed-type compounds and the inhibition efficiency increases with the increase in inhibitor concentration and decreased with temperature. Adsorption of the three compounds on mild steel (MS) surface obeys Langmuir's isotherm model. The theoretical study by DFT method, Monte Carlo simulation and radial distribution function (RDF) provided strong evidence that the inhibition efficiency of quinoxaline derivatives is due to their ability to adsorb strongly at the MS surfaces, which is supportive of the obtained experimental results.

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Theoretical studies on the corrosion inhibition performance of three amine derivatives on carbon steel: Molecular dynamics simulation and density functional theory approaches

Cited by 109 publications

References 51 publications

Inhibition of mild steel corrosion in hydrochloric acid using two novel pyridine Schiff base derivatives: a comparative study of experimental and theoretical results

Inhibition of mild steel corrosion in hydrochloric acid using two novel pyridine Schiff base derivatives: a comparative study of experimental and theoretical results

Comparative study on two imidazolium‐based ionic liquid surfactants as corrosion inhibitors for N80 steel in 15% hydrochloric acid solution

Understanding the Adsorption of Quinoxaline Derivatives as Corrosion Inhibitors for Mild Steel in Acidic Medium: Experimental, Theoretical and Molecular Dynamic Simulation Studies

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