Evaluating electronic structure of quinazolinone and pyrimidinone molecules for its corrosion inhibition effectiveness on target specific mild steel in the acidic medium: A combined DFT and MD simulation study

Saha, Sourav Kr.; Murmu, Manilal; Murmu, Naresh Chandra; Banerjee, Priyabrata

doi:10.1016/j.molliq.2016.09.110

Cited by 262 publications

(49 citation statements)

References 55 publications

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“…The behavior of the 1,5DAN molecule on the Fe (110) surface was simulated in a 10 × 10 super cell using the COMPASS force field and the Smart algorithm. Fe (110) surface has been preferred as it has a packed surface and high stability [33]. MD simulation was performed under 303 K, NVT ensemble, with a time step of 1 fs and simulation time of 2000 ps in a simulation box of (24.82 × 24.82 × 35.69 Å 3 ).…”

Section: Molecular Dynamics (Md) Simulationsmentioning

confidence: 99%

The Synergistic Effect of Chloride Ion and 1,5-Diaminonaphthalene on the Corrosion Inhibition of Mild Steel in 0.5 M Sulfuric Acid: Experimental and Theoretical Insights.

Guerraf

Titi

Cherrak

et al. 2018

Surfaces and Interfaces

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The inhibition efficiency of 1,5-Diaminonaphthalene (1,5DNA) compound was studied by itself as well as in a mixture that included sodium chloride (NaCl), noted [1.5DNA][Cl − ], for mild steel in 0.5 M sulfuric acid. Gravimetric, electrochemical techniques and computational chemistry calculations were utilized for the assessment of corrosion inhibition efficiency and explanation of the mechanism involved during the corrosion inhibition process. The results show that inhibition efficiencies on mild steel increase with increase in concentration of the inhibitor and enhancement in inhibition efficiency was observed on addition of sodium chloride due to synergism. This inhibition has been attributed to the stabilization of adsorbed inhibitor film and, consequently, increasing its inhibitive properties. The [1.5DNA][Cl − ] acts as mixed type inhibitor and the Nyquist curves show that with the increase in the concentration, the charge transfer resistance R ct increased. In addition, [1.5DNA][Cl − ] obeyed Langmuir monolayer adsorption isotherm. Moreover, Molecular Dynamic Simulations and DFT calculations showed that [1.5DNA][Cl − ] owned a higher adsorption ability.

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Section: Molecular Dynamics (Md) Simulationsmentioning

confidence: 99%

The Synergistic Effect of Chloride Ion and 1,5-Diaminonaphthalene on the Corrosion Inhibition of Mild Steel in 0.5 M Sulfuric Acid: Experimental and Theoretical Insights.

Guerraf

Titi

Cherrak

et al. 2018

Surfaces and Interfaces

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show abstract

“…The results showed increasing in dipole moment μ and decreasing in electrophilicity ω, electronegativity X, electronic affinity A and ionization energy I, these differences in quantum values between HAT compound and its protonated forms confirmed the suggested interaction between HAT + and metal surface. Also, the inhibition efficiency of the inhibitor is very effected by the energy gap (▵E) that it is related to adsorption ability of the inhibitor on steel surface, the low value of (▵E) leads to increase the reactivity of the inhibitor . It is also noted here that the E HOMO values of neutral HAT inhibitor are higher than those for protonated forms, this means that the HAT (+ ° H2) and HAT (+NH3) forms have the low ability of electron‐donating compared with the HAT.…”

Section: Resultsmentioning

confidence: 73%

Aminotriazole Derivative as Anti‐Corrosion Material for Iraqi Kerosene Tanks: Electrochemical, Computational and the Surface Study

et al. 2019

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A triazole inhibitor, 3,5-di(4-hydroxyphenyl)-4-amino-1,2,4-triazole (HAT), was investigated as an anticorrosion material for carbon steel in Iraqi kerosene tanks using Tafel polarization method at (303, 313, 323, and 333 K) and (100-500 ppm) in kerosene medium. The results showed that the highest inhibition efficiency was obtained at 86.74% in 100 ppm and 333 K. The studied thermodynamic parameters show that the adsorption isotherm of the HAT inhibitor on the steel surface was identical to Langmuir isotherm. The polarization behavior revealed that this inhibitor acts as a mixed-type inhibitor, the corrosion inhibition data have been measured and discussed in details to predict the performance of the inhibitor. The morphology of the inhibited surfaces was characterized using scanning electron microscopy/energy dispersive X-ray spectroscopy (SEM/EDS) and an atomic force microscope (AFM). Furthermore, the Fourier transform infrared (FT-IR) technique was used to show the interaction between HAT and the steel surface. Also, the antimicrobial activity of HAT inhibitor against some types of corrosive bacteria was examined. In addition, quantum chemical parameters were calculated by density functional theory to reveal the active centers of the inhibitor and clarify the correlation of molecular structure of the inhibitor and its efficiency of the inhibition.

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“…Another parameter is ΔN that is number of electron transferred during the metal inhibitor interaction. The higher value of ΔN gives the efficient rate of adsorption of inhibitor over the metal surface which results in higher inhibition efficiency [29,30,80,81]. Fukui functions provides the local reactivity properties, it gives the atomic sites present inside the inhibitor molecule for reactivity.…”

Section: Quantum Chemical Studiesmentioning

confidence: 99%

“…The molecular dynamic simulation gives interaction and binding energies of the studied inhibitor molecules. These were calculated by using the following equations [29,30]…”

Section: Fe Inhmentioning

confidence: 99%

Experimental and computational studies of imidazolium based ionic liquid 1-methyl- 3-propylimidazolium iodide on mild steel corrosion in acidic solution

Parveen

Bashir

Thakur

et al. 2019

Mater. Res. Express

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105

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Corrosion inhibitive property of ionic liquid 1-Methyl-3-propylimidazolium iodide (MPII) on Mild Steel in 1 M H 2 SO 4 was investigated by experimental and computational Studies. The inhibition efficiency of inhibitor MPII at various concentrations, temperature and time duration were studied by gravimetric measurements, potentiodynamic polarization techniques, electrochemical impedance spectroscopy (EIS), surface studies and computational studies. The results from potentiodynamic polarization studies revealed that inhibitor 1-Methyl-3-propylimidazolium iodide acts as a mixed type inhibitor with a high inhibition efficiency of 91% at 298 K. Adsorption of the inhibitor on the surface of mild steel follows the Langmuir adsorption isotherm. The mechanism of adsorption was also validated by quantum chemical studies. Morphology and topography of the Mild Steel surface with and without the inhibitor were investigated by SEM. Thermodynamic parameters for adsorption like adsorption equilibrium (K ads ), DH , ads DS , ads Free energy of adsorption i.e. ΔG ads were also calculated so as to project the mechanism of adsorption. Computational data obtained from the Density functional theory (DFT) were used to acquire detailed theoretical insights. Appreciably Electrochemical impedance spectroscopy, Molecular dynamic simulation and quantum chemical calculation confirms the interaction of inhibitor with metal which leads to increases in inhibition efficiency.

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Evaluating electronic structure of quinazolinone and pyrimidinone molecules for its corrosion inhibition effectiveness on target specific mild steel in the acidic medium: A combined DFT and MD simulation study

Cited by 262 publications

References 55 publications

The Synergistic Effect of Chloride Ion and 1,5-Diaminonaphthalene on the Corrosion Inhibition of Mild Steel in 0.5 M Sulfuric Acid: Experimental and Theoretical Insights.

The Synergistic Effect of Chloride Ion and 1,5-Diaminonaphthalene on the Corrosion Inhibition of Mild Steel in 0.5 M Sulfuric Acid: Experimental and Theoretical Insights.

Aminotriazole Derivative as Anti‐Corrosion Material for Iraqi Kerosene Tanks: Electrochemical, Computational and the Surface Study

Experimental and computational studies of imidazolium based ionic liquid 1-methyl- 3-propylimidazolium iodide on mild steel corrosion in acidic solution

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Evaluating electronic structure of quinazolinone and pyrimidinone molecules for its corrosion inhibition effectiveness on target specific mild steel in the acidic medium: A combined DFT and MD simulation study

Cited by 262 publications

References 55 publications

The Synergistic Effect of Chloride Ion and 1,5-Diaminonaphthalene on the Corrosion Inhibition of Mild Steel in 0.5 M Sulfuric Acid: Experimental and Theoretical Insights.

The Synergistic Effect of Chloride Ion and 1,5-Diaminonaphthalene on the Corrosion Inhibition of Mild Steel in 0.5 M Sulfuric Acid: Experimental and Theoretical Insights.

Aminotriazole Derivative as Anti‐Corrosion Material for Iraqi Kerosene Tanks: Electrochemical, Computational and the Surface Study

Experimental and computational studies of imidazolium based ionic liquid 1-methyl- 3-propylimidazolium iodide on mild steel corrosion in acidic solution

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Product

Resources

About

The Synergistic Effect of Chloride Ion and 1,5-Diaminonaphthalene on the Corrosion Inhibition of Mild Steel in 0.5 M Sulfuric Acid: Experimental and Theoretical Insights.

The Synergistic Effect of Chloride Ion and 1,5-Diaminonaphthalene on the Corrosion Inhibition of Mild Steel in 0.5 M Sulfuric Acid: Experimental and Theoretical Insights.