The corrosion inhibition of (2Z,2′Z)-4,4′-(1,2-phenylene bis(azanediyl))bis(4-oxobut-2-enoic acid) for carbon steel in acidic media using DFT

Zohdy, K.M.; El-Shamy, A. M.; Kalmouch, Atef; Gad, E. A. M.

doi:10.1016/j.ejpe.2019.07.001

Cited by 48 publications

(22 citation statements)

References 24 publications

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“…roughout current years, emerging approaches for shielding of metals in contradiction of decomposition have been a significant area of exploration. Generally, corrosion inhibitors are the greatest common and economic technique for monitoring the corrosion of metals against aggressive chloride media [4][5][6][7]. It has been verified that the organic compounds including atoms such as N, O, P, and S in extra exist in aromatic rings and binary or tripartite bonds.…”

Section: Introductionmentioning

confidence: 99%

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

El-Shamy

El-Hadek

Nassef

et al. 2020

Journal of Chemistry

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In this work, the aqueous Lawsonia inermis extract (LI) is investigated as an economic and green deterioration inhibitive formula for steel alloy 4130 in 3.5 wt.% NaCl solutions. The water-based extraction process is considered as one of the cheapest techniques for preparation of active ingredients of natural products. These ingredients play an important role in corrosion mitigation of steel alloy 4130 in saline media. This extract was subjected to three different parameters: inhibitor concentration, rotation speed, and temperature in 3.5 wt.% NaCl solutions. The electrochemical techniques are used to perceive the corrosion behavior, and the obtained results were dedicated to theoretical explorations to assess the features of corrosion inhibition and the adsorption over the steel substrate in 3.5 wt.% NaCl solutions. Affording to the electrochemical techniques of LI showed very promising results against corrosion depending on the inhibitor concentrations. The inhibition efficiency of LI was additionally appraised at three diverse temperatures, and the results disclosed that the inhibition efficiency is decreased. Additionally, the theoretical aspects illuminated that the main active ingredients of LI have a proclivity to coagulate on the steel substrates allowing these areas to paradigm a protecting layer on the steel surfaces. This behavior is in provision of investigational results. Statistical studies were used to examine the consequence of chief constraints (i.e., inhibitor concentration, temperature, and rotation speed) on the inhibition efficiency and the rate of corrosion of steel alloy 4130. The inhibitive effect of LI in contradiction of the corrosion of steel alloy 4130 surfaces is considered by resources of DFT/6-31G(d) calculations. The quantum chemical parameters interrelated to the inhibition efficiency are considered.

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Section: Introductionmentioning

confidence: 99%

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

El-Shamy

El-Hadek

Nassef

et al. 2020

Journal of Chemistry

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“…Quantum chemical parameters calculated using equations represented in previous studies [ 18–21 ] : I, A, χ and η can be determined based on E HOMO and the E LUMO . As well as, Fukui indices ( f + and f − ), which represent local nucleophilic and electrophilic attacks from DMol3 calculation.…”

Section: Resultsmentioning

confidence: 99%

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe⁺⁺ Ions from wastewater in oil field

Azzam

Gad

Al‐Fahemi

2020

Journal of Heterocyclic Chem

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In this study, we synthesized triazole derivatives as chelating agents (3-(p-methylphenyl)-5-(phenylsulfonyl)-4H-1,2,4-triazoline (MT), 3-phenyl-5-(phenylsulfonyl)-4H-1,2,4-triazoline (PT), and 3-(p-fluorophenyl)-5-(phenylsulfonyl)-4H-1,2,4-triazoline (FT) to remove Fe ++ ions from wastewater in oil field. The effect of synthesized compounds on the removal of iron (II) from iron-contaminated samples (Lab. design) and an industrial wastewater sample studied using DR5000 UV-vis spectrophotometer technique. Removal of iron was studied at different concentrations of FeSO 4 solution and field sample concentration. In addition, removal of iron (II) was investigated at different times. The performance of the derivative groups (methyl and fluoro) on chelating of Fe ++ ions was studied. The prepared compounds show high efficiency in removing the iron ions from the water samples used. The removal efficiency of the title molecules (MT), (PT), and (FT) was investigated using DMol3 (Materials Studio v7.0) based on quantum descriptors such as E HOMO and E LUMO . Mulliken atomic charges distribution and Fukui indices were estimated to verify the local reactive sites of the molecules. The quantum chemical parameters were found to suitable to interpret the performance of the investigated molecules as a chelating agent for Fe ++ .

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“…The electronic chemical potential µ and the global hardness η (Zohdy et al, 2019) can be calculated from the energies of the molecular orbitals boundaries ξHOMO et ξLUMO as following:…”

Section: Resultsmentioning

confidence: 99%

The Development of New Molecules Having Antiemetic Activity Using Molecular Modeling

Kanouni¹,

Benguerba²

2019

Current Research in Bioinformatics

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The solubility of a drug in water or in the blood represents the most desired parameter in medicine. Our aim is to obtain molecules with properties more effective than those of metoclopramide. In this work, two molecules with high solubility are constructed. Metoclopramide (a benzamide derivative) is a dopamine receptor antagonist used as an antiemetic drug. Its solubility in water is 200 mg/L at 25°C. In this work, we will develop two other molecules that have the same therapeutic activity of metoclopramide with a higher solubility in water, therefore in the blood, without affecting the other properties. The two molecules developed by molecular modeling with a chemical modification of the OH group of metoclopramide have a high solubility: approximately 3 times and 8 times that of metoclopramide. For the other physicochemical properties, there is a great similarity between the molecules. Thus, the two proposed molecules will have antiemetic activity, the second molecule will be more favorable because of its higher solubility and the number of HBA and HBD.

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The corrosion inhibition of (2Z,2′Z)-4,4′-(1,2-phenylene bis(azanediyl))bis(4-oxobut-2-enoic acid) for carbon steel in acidic media using DFT

Cited by 48 publications

References 24 publications

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe⁺⁺ Ions from wastewater in oil field

The Development of New Molecules Having Antiemetic Activity Using Molecular Modeling

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The corrosion inhibition of (2Z,2′Z)-4,4′-(1,2-phenylene bis(azanediyl))bis(4-oxobut-2-enoic acid) for carbon steel in acidic media using DFT

Cited by 48 publications

References 24 publications

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe++ Ions from wastewater in oil field

The Development of New Molecules Having Antiemetic Activity Using Molecular Modeling

Contact Info

Product

Resources

About

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe⁺⁺ Ions from wastewater in oil field