Understanding the corrosion inhibition of mild steel by selected green compounds using chemical quantum based assessments and molecular dynamics simulations

Sulaiman, Kazeem O.; Onawole, Abdulmujeeb T.; Faye, Omar; Shuaib, Damola T.

doi:10.1016/j.molliq.2019.01.136

Cited by 72 publications

(28 citation statements)

References 48 publications

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“…DFT calculations were accomplished with the Gaussian 09 program . Geometry optimization in the gas phase for the DGEBA‐polyaminoamide was completely optimized at B3LYP/6‐31 g (d, p) level of the theory . Our frequency calculation showed there was not any imaginary frequency with N Imag = 0, which confirms that the optimized structure presupposed for the compound corresponds to the minimum energy.…”

Section: Methodsmentioning

confidence: 55%

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

Dagdag

Berisha

Safi

et al. 2019

J of Applied Polymer Sci

117

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The present study is focusing on evaluating theoretically and experimentally stability and type of interactions between the epoxy resin bisphenol A diglycidyl ether (DGEBA)‐polyaminoamide anticorrosive coating and high strength low alloy steel surface 15CDV6. The coated steel samples were subjected to a harsh environment of an electrolyte solution of 3 wt % NaCl to simulate the corrosive marine environment. The performance of the epoxy coating was investigated using electrochemical impedance spectroscopy (EIS). The EIS results revealed the occurrence of some deterioration in the film after subjecting it to a harsh environment for 4392 h, because the impedance of the coating dropped by about 1.4 kΩ.cm2. Surface morphological study of metallic specimens before and after exposing to the simulated marine environment (3 wt % NaCl) was carried out using scanning electron microscopy, energy dispersive spectroscopy (EDS), and optical microscope (OM) methods. The interactions between DGEBA‐polyaminoamide and the metallic surface were further carried out using computation modeling such as density functional theory (DFT)‐based quantum chemical calculations, Monte Carlo (MC), and molecular dynamics (MD) simulations. Results showed that DGEBA‐polyaminoamide possesses a strong tendency to adhere and inhibits the corrosive dissolution of 15CDV6 steel surface in the stimulated marine environment. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020, 137, 48402.

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Section: Methodsmentioning

confidence: 55%

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

Dagdag

Berisha

Safi

et al. 2019

J of Applied Polymer Sci

117

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“…All computational studies were carried out with the Gaussian (09W) program 23 . The optimized geometry was carried using the DFT method in the scheme of the hybrid function of Becke three-parameters; Lee, Yang, and Parr (B3LYP) with the 6-31G(d,p) basic set has been used to provide electronic-structure properties and precise geometries for a large number of organic compounds 24 . The DFT study was done in an aqueous medium using the Integral Equation Formalism Polarizable Continuum (IEFPCM) model and self-consistent reaction field (SCRF) theory 25 to simulate the experimental conditions of the corrosive medium.…”

Section: Quantum Mechanics Methodologymentioning

confidence: 99%

Croweacin and Ammi visnaga (L.) Lam Essential Oil derivatives as green corrosion inhibitors for brass in 3% NaCl medium: Quantum Mechanics investigation and Molecular Dynamics Simulation Approaches

et al. 2020

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The computational study was carried out to understand the anti-corrosion properties of Croweacin, a major chemical component of two essential oils of Ammi visnaga (L.) Lam collected from northern Morocco in 2016 (EO16) and 2018 (EO18) against brass corrosion in a 3% NaCl medium. The study, moreover, considers the inhibitory effect of some minor compounds of EO18 such as Eugenol, Trans-Anethole, α-Isophorone, and Thymol. In this context, the quantum mechanics modelling using the density functional theory (DFT) method with B3LYP /6-31G (d, p) were conducted in the aqueous medium by the use of the IEFPCM model and SCRF theory. The DFT method was adopted to identify, analyze and interpret several elements such as the electronic features, the Frontier Molecular Orbitals (FMO) diagram, Molecular Electrostatic Potential (MEP), contours maps of the electrostatic potential (ESP), and the Mulliken population analysis. The DFT demonstrated that the studied compounds are excellent corrosion inhibitors.Furthermore, the Monte Carlo (MC) type simulation of molecular dynamics (MD) was carried out to provide information on the adsorption mechanism of the studied inhibitors through the active sites on the metal surface. This method informed us that the studied inhibitors have high adsorption energy when interacting with the metal surface, especially for Croweacin (-68.63 kcal/mol). The results obtained from DFT and the MC type simulations are in good agreement.

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“…10) thus making the IE% of the alkaloid the highest as compared to the other two. 67 The proposed formation of Fe 2+ -3 complex is accomplished by a coordinative bond from the nonbonding lone pair electrons on the oxygen atom towards the Fe 2+ as shown in Fig. 11.…”

Section: Proposed Mechanism Of Inhibitionmentioning

confidence: 99%

Corrosion inhibition on mild steel in 1 M HCl solution byCryptocarya nigraextracts and three of its constituents (alkaloids)

et al. 2020

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Understanding the corrosion inhibition of mild steel by selected green compounds using chemical quantum based assessments and molecular dynamics simulations

Cited by 72 publications

References 48 publications

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

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

Croweacin and Ammi visnaga (L.) Lam Essential Oil derivatives as green corrosion inhibitors for brass in 3% NaCl medium: Quantum Mechanics investigation and Molecular Dynamics Simulation Approaches

Corrosion inhibition on mild steel in 1 M HCl solution byCryptocarya nigraextracts and three of its constituents (alkaloids)

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