Synthesis and performance of two ecofriendly epoxy resins as a highly efficient corrosion inhibition for carbon steel in 1 M HCl solution: DFT, RDF, FFV and MD approaches

Hsissou, Rachid; Benhiba, F.; Aboubi, Meriam El; Abbout, Said; Benzekri, Zakaria; Safi, Zaki; Rafik, Mourad; Bahaj, Hanane; Kaba, Meriyam; Galai, M.; Wazzan, Nuha; Briche, Samir; Boukhris, Saı̈d; Zarrouk, A.; EbnTouhami, M.; Rafik, Mohamed

doi:10.1016/j.cplett.2022.139995

Cited by 72 publications

(16 citation statements)

References 75 publications

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“…An analysis of Table reveals that with increasing temperature, the corrosion process accelerates, while the inhibition efficiency shows a slight decrease. This observation can be attributed to the desorption of APMS from the XC18 surface as temperatures increase . This behavior remains consistent across all concentrations of the APMS tested.…”

Section: Resultssupporting

confidence: 65%

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Fabrication of Protective Organic Layer Using Schiff-Base Metal Complex Responsible for Excellent Corrosion Performance: Experimental and Theoretical Perspectives

Ahchouch,

Chaouiki,

Al-Moubaraki

et al. 2024

ACS Omega

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The effectiveness of a copper(II) complex with a Schiff base derived from 2-amino-4-phenyl-5-methylthiazole and salicylaldehyde (APMS) as a corrosion inhibitor for XC18 steel in an HCl solution was investigated. Experimental findings indicated a slight negative correlation between inhibition efficiencies in 1 M HCl and temperature but a positive correlation with both inhibitor concentration and immersion time, respectively. The weight loss measurement revealed that APMS achieved a maximum inhibition rate of 92.07% at 303 K. A fitting analysis demonstrated that APMS adheres to the Langmuir adsorption isotherm. The electrochemical results revealed an enhanced inhibitive performance of APMS, with the efficiency increasing as concentrations increased, ultimately reaching a peak of 94.47% at 5 × 10 −3 mol L −1 . Potentiodynamic polarization measurements revealed that APMS acted as a mixed-type inhibitor without affecting the corrosion mechanism. Scanning electron microscopy investigations of the metal surfaces corroborated the presence of an adsorbed organic layer. Advanced theoretical calculations utilizing density functional theory and first-principles density-functional tight-binding were conducted to gain insights into the behavior of APMS on the metal surface. APMS derives its advantages from crucial inter-and intramolecular interactions, resulting in the formation of a resilient adsorption layer, in line with the experimental findings. It is found that the presence of the APMS-based inhibitor exhibits a significant synergistic corrosion inhibition effect. The current study offers a design direction for enhancing the structural characteristics of Schiff base metal complexes, laying the groundwork for multifunctional frameworks to minimize corrosion rates with considerations for real-world use and cost-efficiency. The ability to replace harmful, expensive constituents with sustainable, and cost-effective organic alternatives represents a significant outcome of this study.

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Section: Resultssupporting

confidence: 65%

“…This observation can be attributed to the desorption of APMS from the XC18 surface as temperatures increase. 29 This behavior remains consistent across all concentrations of the APMS tested.…”

Section: Resultsmentioning

confidence: 58%

Fabrication of Protective Organic Layer Using Schiff-Base Metal Complex Responsible for Excellent Corrosion Performance: Experimental and Theoretical Perspectives

Ahchouch,

Chaouiki,

Al-Moubaraki

et al. 2024

ACS Omega

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“…The structure and properties of the system can also be described dynamically and thermodynamically. In simulations carried out in a solvent system, the solute and the simulated environment in the system can be controlled, and their position and movement can be known at each point in time; this is very difficult, or perhaps even impossible, to perform experimentally [165,166]. In addition, the components involved in the simulation are known in detail, such as the initial conformation of the compound used, the ligands that are bound, and what other molecules are present in the simulation systems.…”

Section: Molecular Dynamics Methods To Study Metal-pigment Interactionsmentioning

confidence: 99%

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment–Metal Complexes

Maranata,

Megantara,

Hasanah

2024

Molecules

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Metals are beneficial to life, but the presence of these elements in excessive amounts can harm both organisms and the environment; therefore, detecting the presence of metals is essential. Currently, metal detection methods employ powerful instrumental techniques that require a lot of time and money. Hence, the development of efficient and effective metal indicators is essential. Several synthetic metal detectors have been made, but due to their risk of harm, the use of natural pigments is considered a potential alternative. Experiments are needed for their development, but they are expensive and time-consuming. This review explores various computational methods and approaches that can be used to investigate metal–pigment interactions because choosing the right methods and approaches will affect the reliability of the results. The results show that quantum mechanical methods (ab initio, density functional theory, and semiempirical approaches) and molecular dynamics simulations have been used. Among the available methods, the density functional theory approach with the B3LYP functional and the LANL2DZ ECP and basis set is the most promising combination due to its good accuracy and cost-effectiveness. Various experimental studies were also in good agreement with the results of computational methods. However, deeper analysis still needs to be carried out to find the best combination of functions and basis sets.

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“…The effective estimation of bond length can be achieved by applying RDF, denoted by g(r). 99,[150][151][152][153] It is possible to extract insights into the interaction between the simulated metal surface and the AmILs by examining the peaks. Chemisorption of the ILs was evidenced by the appearance of the first peak within the range of 1-3.5 Å, while physisorption was confirmed by the appearance of a peak greater than 3.5 Å.…”

Section: Materials Advancesmentioning

confidence: 99%

Unveiling the future of steel corrosion inhibition: a revolutionary sustainable odyssey with a special emphasis on N⁺-containing ionic liquids through cutting-edge innovations

Zamindar,

Mandal,

Murmu

et al. 2024

Mater. Adv.

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Synthesis and performance of two ecofriendly epoxy resins as a highly efficient corrosion inhibition for carbon steel in 1 M HCl solution: DFT, RDF, FFV and MD approaches

Cited by 72 publications

References 75 publications

Fabrication of Protective Organic Layer Using Schiff-Base Metal Complex Responsible for Excellent Corrosion Performance: Experimental and Theoretical Perspectives

Fabrication of Protective Organic Layer Using Schiff-Base Metal Complex Responsible for Excellent Corrosion Performance: Experimental and Theoretical Perspectives

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment–Metal Complexes

Unveiling the future of steel corrosion inhibition: a revolutionary sustainable odyssey with a special emphasis on N⁺-containing ionic liquids through cutting-edge innovations

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Synthesis and performance of two ecofriendly epoxy resins as a highly efficient corrosion inhibition for carbon steel in 1 M HCl solution: DFT, RDF, FFV and MD approaches

Cited by 72 publications

References 75 publications

Fabrication of Protective Organic Layer Using Schiff-Base Metal Complex Responsible for Excellent Corrosion Performance: Experimental and Theoretical Perspectives

Fabrication of Protective Organic Layer Using Schiff-Base Metal Complex Responsible for Excellent Corrosion Performance: Experimental and Theoretical Perspectives

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment–Metal Complexes

Unveiling the future of steel corrosion inhibition: a revolutionary sustainable odyssey with a special emphasis on N+-containing ionic liquids through cutting-edge innovations

Contact Info

Product

Resources

About

Unveiling the future of steel corrosion inhibition: a revolutionary sustainable odyssey with a special emphasis on N⁺-containing ionic liquids through cutting-edge innovations