A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron

Erdoğan, Şaban; Safi, Zaki; Kaya, Savaş; Işın, Dilara Özbakır; Guo, Lei; Kaya, Cengiz

doi:10.1016/j.molstruc.2017.01.037

Cited by 237 publications

(62 citation statements)

References 55 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

106

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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

106

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“…The lnK values in the absence and presence of inorganic ions at different temperatures were obtained from the intercept of the straight line by plotting ln(Q e /C e ) against Q e , a method proposed by Khan and Singh [40] that has been adopted in a number of studies [12,31,41,42]. The values of ∆H • and ∆S • were obtained by plotting the lnK values against 1/T (see Equation (6)), and thus ∆G • could be obtained using Equation (5). The results of these obtained thermodynamic parameters are shown in Table 5.…”

Section: Adsorption Thermodynamic Parametersmentioning

confidence: 99%

“…Wastewater discharged from pesticide, pharmaceutical, and chemical industries usually contain a discernable amount of refractory organic N-heterocycles, of which quinoline is a typical example that is known to be carcinogenic, teratogenic, and mutagenic [1][2][3][4]. Quinoline is generally thermally stable, and with a strong electronegative N-atom in its heterocycle, it is more water-soluble and diffusive [5,6]. Once it enters into the environment, it tends to accumulate and persist in the soil and water, resulting in it being a great danger to the natural environment and human survival [3,7].…”

Section: Introductionmentioning

confidence: 99%

Improved Removal of Quinoline from Wastewater Using Coke Powder with Inorganic Ions

Wang

Gao

et al. 2020

Processes

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In this paper, laboratory batch adsorption tests were performed to study the adsorption behavior of coke powder in a quinoline aqueous solution with the absence and presence of inorganic ions (K+ and Ca2+). Adsorption isotherms, thermodynamic parameters, and kinetic models were used to understand the sorption mechanism, and zeta potential measurements were performed to elucidate the effect of the inorganic ions on the adsorption. The results showed that coke powder exhibited a reasonably good adsorption performance due to its pore structure and surface characteristics, and the presence of K+ and Ca2+ could further improve the adsorption. Without inorganic ions, the adsorption capacity of coke powder for quinoline and the removal efficiency of quinoline were 1.27 mg/g and 84.90%, respectively. At the ion concentration of 15 mmol, the adsorption capacity of coke powder and quinoline removal efficiency in the presence of K+ reached 1.38 mg/g and 92.02%, respectively, whereas those in the solutions with Ca2+ reached 1.40 mg/g and 93.31%, respectively. It was found that the adsorption of quinoline onto coke powder in the absence and presence of inorganic ions fit the Freundlich isotherm. Changes in the Gibbs free energy, the heat of adsorption, the entropy, and the activation energy of adsorption suggest that the adsorption was spontaneous and exothermic, which was dominated by physical adsorption, and that the added K+ and Ca2+ would favor the adsorption. In addition, the pseudo-second-order kinetic model was found to provide the best fit to the adsorption kinetic data, and K+ and Ca2+ increased the rate of quinoline adsorbed onto coke power. This improved adsorption due to inorganic ions was found to be a consequence of the decrease in the surface potential of coke powder particles, which resulted in a reduced thickness of water film around particles, as well as a decreased electrostatic repulsion between coke powder particles and quinoline molecules.

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“…Quantum chemical calculation was performed using Materials Studio 7.0 soware. [19][20][21] The Density Functional Theory (DFT) method, B3LYP, combined with the 6-311G(d,p) basis [22][23][24] set was used in this study. Full geometry optimizations were carried out on carboxylate ions due to the alkaline environment.…”

Section: Quantum Chemical Calculationmentioning

confidence: 99%

“…Quantum chemical parameters were computed including the energy of the highest occupied molecular orbital (E HOMO ), the energy of the lowest unoccupied molecular orbital (E LUMO ), energy band gap (DE), chemical potential (m), electronegativity (X), chemical hardness (h), electrophilicity (u) and nucleophilicity (3). [19][20][21][22][23][24][25][26] The quantum chemical reactivity indices were derived from the frontier molecular orbital energies (E HOMO and E LUMO ) using appropriate relations (eqn (1)-(5)) as previously reported in literature. [18][19][20][21][22][23][24] DE ¼ E LUMO À E HOMO (1)…”

Section: Quantum Chemical Calculationmentioning

confidence: 99%

Corrosion inhibition of carboxylate inhibitors with different alkylene chain lengths on carbon steel in an alkaline solution

Lin

Zuo

2019

RSC Adv.

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A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron

Cited by 237 publications

References 55 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

Improved Removal of Quinoline from Wastewater Using Coke Powder with Inorganic Ions

Corrosion inhibition of carboxylate inhibitors with different alkylene chain lengths on carbon steel in an alkaline solution

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