Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study

Kaya, Savaş; Tüzün, Burak; Kaya, Cengiz; Obot, I.B.

doi:10.1016/j.jtice.2015.06.009

Cited by 251 publications

(121 citation statements)

References 32 publications

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“…The geometry optimization was performed by application of the restricted Hartree-Fock method (RHF) using MNDO approach with PM3 parameterization. The molecular properties that were calculated include the energy of the highest occupied molecular orbital (HOMO), the energy of the lowest unoccupied molecular orbital (LUMO), the energy gap (Δε), electronegativity (χ), hardness (η), electrophilicity index (ω), electron charge transfer (∆N) and energy change (ΔE) [19,20].…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

A comprehensive study of grape pomace extract and its active components as effective vapour phase corrosion inhibitor of mild steel

2018

Int. J. Corros. Scale Inhib.

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The inhibition efficiency of grape pomace extract (GPE) and its main constituents (2-phenylacetaldehyde, hexanal) as a green volatile corrosion inhibitor for the temporary protection of mild steel was investigated. Weight loss measurements and potentiodynamic polarization techniques were all used for this assessment. The major constituents of GPE were identified by GC-MS analysis. Grape pomace extract inhibited mild steel corrosion under conditions of periodic condensation of moisture with a protection efficiency of ~92%. The gravimetric measurement indicates that inhibition efficiency shows direct proportional relation with concentration of inhibitor. The corrosion rate reduction is time dependent, and the highest protection values were achieved only in 48 h. Inhibition efficiency increases in the order: grape pomace extract > 2-phenylacetaldehyde > hexanal. The grape pomace extract and main components acted as a mixed-type inhibitor with predominant cathodic effectiveness. Structural characterization by using SEM, AFM images and FT-IR analysis further supported the electrochemical and weight loss measurements results obtained.

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Section: Quantum Chemical Calculationsmentioning

confidence: 99%

A comprehensive study of grape pomace extract and its active components as effective vapour phase corrosion inhibitor of mild steel

2018

Int. J. Corros. Scale Inhib.

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“…Solutions were dried over anhydrous magnesium sulphate MgSO 4 and evaporated under reduced pressure using a rotary evaporator (rotary evaporator (IKA Evaporator RV 06-ML). Solvents were purified according to standard methods.…”

Section: Methodsmentioning

confidence: 99%

“…To prevent the corrosion of the materials, organic compounds having ð-bonds and heteroatoms such O, N and S have been widely used. [1][2][3][4] The inhibitive performances of a molecule are substantially connected on its adsorption on metal surface. In recent years, many experimental methods are used to determine the corrosion inhibition efficiencies and to understand the inhibition mechanisms of chemical compounds such as weight loss, 5 potentiodynamic polarization (PDP), 6 electrochemical impedance spectroscopy (EIS), 7 Fourier transform infrared spectroscopy (FTIR) 8 and scanning electron microscopy (SEM) 9 in spite of the fact that they are in general expensive and time consuming too.…”

Section: Introductionmentioning

confidence: 99%

A Comparative electrochemical study on corrosion inhibition of iron by synthesized tetraphenyl phosphonuim iodide in acid media

Mansouri¹,

Sekhri²,

Rahim³

et al. 2016

Orient. J. Chem

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The present work is aimed mainly to synthesize a phosphonuim salt, tetraphenylphosphonuim iodide, and evaluate inhibitive effect against carbon steel corrosion in aerated 1 M HCl solutions. Thus, tetraphenylphosphonuim iodide was synthesized by the reaction of of an equimolar quantity of a solution of phenyl iodide and triphenyl phosphine in toluene (84% yield). We have found that, the use of toluene for this reaction of triphenyl phosphine with aryl or alkyl iodide is a convenient synthesis of many phosphonium salts since the halogen as a leaving group (requires a temperature higher than boiling point of chloroform.The purity of this compound was estimated by TLC technique and microanalysis, while its structure was supported by the usual spectroscopic methods such as UV, infrared, 1 H. NMR and 13 C. NMR. Exploration of the Corrosion measurements based on polarization resistance (Rp), potentiodynamic polarization curves indicates that tetraphenylphosphonuim iodide, in most cases act as strong inhibitors. Tetraphenylphosphonuim iodide acts as anodic type inhibitors with predominant effect on the anodic dissolution of iron. Analysis of the polarization curves indicates that charge transfer process mainly controls carbon steel corrosion in HCl solution without and with phosphonuim salt. The mechanism of corrosion inhibition by phosphonuim; salt was discussed in the light of the molecular structure of the additive. A Comparative electrochemical study with that reported in the literature revealed that the efficiency of the inhibitors follows the order: tetraphenyl phosphonum iodide >(chloromethyl) triphenyl phosphonium chloride (CTP) > tetraphenyl phosphonum chloride (TP) > triphenyl phosphine oxide (TPO) > triphenyl (phenylmethyl) phosphonium chloride (TPM).

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“…For experimental and theoretical chemist identify the reactive sites is very important, the Fukui function provides us with a measure of the change in the density with respect to a change in the number of electrons [49,53,54]. The Fukui functions can be defined using finite differences of the electronic density [55,56].…”

Section: Quantum Chemical Calculation 361 Dft Calculationsmentioning

confidence: 99%

Experimental and theoretical studies of 5-((4-phenyl-4,5-dihydro-1H-tetrazol-1-yl)methyl)-quinolin-8-ol quinoline derivative as effective corrosion inhibitor for mild steel 1.0 HCl

About¹,

Faydy²,

Rouifi³

et al. 2018

jmes

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Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study

Cited by 251 publications

References 32 publications

A comprehensive study of grape pomace extract and its active components as effective vapour phase corrosion inhibitor of mild steel

A comprehensive study of grape pomace extract and its active components as effective vapour phase corrosion inhibitor of mild steel

A Comparative electrochemical study on corrosion inhibition of iron by synthesized tetraphenyl phosphonuim iodide in acid media

Experimental and theoretical studies of 5-((4-phenyl-4,5-dihydro-1H-tetrazol-1-yl)methyl)-quinolin-8-ol quinoline derivative as effective corrosion inhibitor for mild steel 1.0 HCl

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