Enhanced corrosion resistance of mild steel in 1M HCl solution by trace amount of 2-phenyl-benzothiazole derivatives: Experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies

Salarvand, Zohreh; Amirnasr, Mehdi; Talebian, Milad; Raeissi, K.; Meghdadi, Soraia

doi:10.1016/j.corsci.2016.11.002

Cited by 320 publications

(105 citation statements)

References 67 publications

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“…The number of PASP/AEM molecules adsorbed on the surface of the carbon steel increased with increasing PASP/AEM concentration, and these molecules formed a protective layer that reduced the transfer of charge between the metal surface and the corrosive medium. 39 When the PASP/AEM dose was 100 mg/L, the corrosion inhibition efficiency was 88.4%, which is close to the efficiencies determined from the weight loss and potentiodynamic polarization measurements.…”

Section: Eis Measurementssupporting

confidence: 78%

Synthesis of a polyaspartic acid/4‐(2‐aminoethyl) morpholine graft copolymer and evaluation of its scale and corrosion inhibition performance

Shi

Chai

et al. 2018

Polymers for Advanced Techs

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A novel modified polyaspartic acid polymer, polyaspartic acid/4‐(2‐aminoethyl) morpholine graft copolymer (PASP/AEM), was prepared through a ring‐opening reaction of polysuccinimide and 4‐(2‐aminoethyl) morpholine and characterized by 1H NMR. The scale inhibition performance of this copolymer and its ability to disperse Fe2O3 were investigated in static tests. Scanning electron microscopy and X‐ray powder diffraction were used to analyze the effects of PASP/AEM on scale formation. The performance and mechanism of corrosion inhibition by the synthesized copolymer were studied via weight loss measurements and electrochemical measurements. The results showed that PASP/AEM possessed outstanding scale and corrosion inhibition efficiencies and had potential for use as a green scale and pickling inhibitor.

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Section: Eis Measurementssupporting

confidence: 78%

Synthesis of a polyaspartic acid/4‐(2‐aminoethyl) morpholine graft copolymer and evaluation of its scale and corrosion inhibition performance

Shi

Chai

et al. 2018

Polymers for Advanced Techs

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“…The calculation was performed using a basis set denoted by 6-31 G (d, p) [23,24]. All quantum calculations were carried out in aqueous phase using Self-Consistent Reaction Field (SCRF) theory, with Polarized Continuum Model (PCM) [25]. The ionization energy and the electronic affinity were determined by the values of the energies of the HOMO and LUMO orbital using the following Eqs.…”

Section: Dft Calculationsmentioning

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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“…The interaction between NTA‐ n and Fe (1 0 0) surface was simulated with Discover modules in Materials Studio 7.0 from Accelrys Inc (San Diego, CA). The interaction between the NTA‐ n and the Fe (1 0 0) surface was assumed within a simulation box (56.3294 × 56.3294 × 32.8164 Å) using COMPASS force field with periodic boundary conditions . All three layers of Fe atoms were kept “frozen” at fixed Cartesian positions, and only one inhibitor molecule was allowed to adsorb freely on the Fe (1 0 0) surface.…”

Section: Experimental Methodsmentioning

confidence: 99%

New surfactants N‐alkyl‐N,N‐dimethyl‐N‐(3‐thienylmethylene)ammonium bromides: Preparation and anticorrosion evaluation

Chen

Jiang

Cheng

et al. 2019

Materials & Corrosion

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A new series of N‐alkyl‐N,N‐dimethyl‐N‐(3‐thienylmethylene)ammonium bromides (designated as NTA‐n, n = 8, 10, 12, 14, and 16) were synthesized. The electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization showed that NTA‐n could protect availably X70 steel from attack of HCl with an inhibition efficiency of about 95%. And the inhibition ability follows the following sequence: NTA‐8 < NTA‐10 < NTA‐12 < NTA‐14 < NTA‐16, suggesting that prolonging alkyl chain may enhance the inhibition capacity of the molecules. Theoretical investigation backs up well the experiment results. The correlation of theoretical calculation with the experiment results illustrated clearly double logarithmic relations between the corrosion current and the computed quantum chemical parameters such as the highest occupied molecular orbital energy ( E HOMO), energy gap (ΔE), molecular volume ( ν), electronegativity ( χ), the total energy of iron crystal with the adsorbed inhibitor molecule ( E total), the interaction energy of Fe (1 0 0) surface and inhibitor molecules ( E inhibitor), while an equation resembling Hammet relation was existed between the corrosion currents and the fraction of electrons transfer (ΔN). These linear correlations suggest the relation of the inhibitor structure with its inhibition activity: long alkyl chain and electron donating groups in NTA‐n will enhance the corrosion efficiency.

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Enhanced corrosion resistance of mild steel in 1M HCl solution by trace amount of 2-phenyl-benzothiazole derivatives: Experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies

Cited by 320 publications

References 67 publications

Synthesis of a polyaspartic acid/4‐(2‐aminoethyl) morpholine graft copolymer and evaluation of its scale and corrosion inhibition performance

Synthesis of a polyaspartic acid/4‐(2‐aminoethyl) morpholine graft copolymer and evaluation of its scale and corrosion inhibition performance

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.

New surfactants N‐alkyl‐N,N‐dimethyl‐N‐(3‐thienylmethylene)ammonium bromides: Preparation and anticorrosion evaluation

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Enhanced corrosion resistance of mild steel in 1M HCl solution by trace amount of 2-phenyl-benzothiazole derivatives: Experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies

Cited by 320 publications

References 67 publications

Synthesis of a polyaspartic acid/4‐(2‐aminoethyl) morpholine graft copolymer and evaluation of its scale and corrosion inhibition performance

Synthesis of a polyaspartic acid/4‐(2‐aminoethyl) morpholine graft copolymer and evaluation of its scale and corrosion inhibition performance

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.

New surfactants N‐alkyl‐N,N‐dimethyl‐N‐(3‐thienylmethylene)ammonium bromides: Preparation and anticorrosion evaluation

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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.