A recent review on theoretical studies of Gemini surfactant corrosion inhibitors

Numin, Mohd Sofi; Hassan, Almila; Jumbri, Khairulazhar; Eng, Kee Kok; Borhan, Noorazlenawati; Daud, Nik M Radi Nik M; A, Azmi M Nor; Suhor, Firdaus; Wahab, Roswanira Abdul

doi:10.1016/j.molliq.2022.120649

Cited by 16 publications

(7 citation statements)

References 42 publications

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“…) (Parr et al, 1999) the electrophile index (ω = χ 2 2𝜂 ⁄ ) (Numin et al 2022) as well as the fraction of electrons transferred (∆N) from the inhibitor to the metal atom was calculated and correlated…”

Section: Dft Calculationmentioning

confidence: 99%

Inhibition of corrosion of an aluminum alloy by Rosemary and Eucalyptus extracted oils in 1M hydrochloric acid medium: Experimental and theoretical study

Laihemdi

Barhoumi

Zarri

et al. 2023

Preprint

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Corrosion is a common phenomenon in metals and alloys. It implies a degradation of material by chemical or electrochemical reactions with the environment. it undergoes a gradual loss of material at the points of contact with the surrounding environment. Among the various types of methods employed, one can use to prevent or retard the corrosion of metals and alloys, one applies a layer of paint, plastic or other protective material on the surface or one covers with a layer zinc. We can also apply an electric current to the surface of the metal to reduce the potential difference between the metal and the environment or even by formulating anti-rust solutions or choosing certain chemicals as anti-corrosion to slow down the corrosion process. The use of inhibitors is one of the best techniques that ensure the protection of metallic materials. This research aims to evaluate the inhibition efficiency of the rosemary (REO) and Eucalyptus Essential Oils (EEO) on aluminum in 1 M hydrochloric acid. The inhibition efficiency of the EOs will be examined using electrochemical methods such as potentiodynamic and potentiostatic polarization, and electrochemical impedance spectroscopy. The results of this research will provide valuable information on the potential use of REO and EEO as eco-friendly corrosion inhibitors for metals in aqueous media. The inhibitory efficiency increases with the concentration of inhibitors and reaches a maximum value of 62% for Eucalyptus and 92% for Rosemary. These results testify to the mixed nature of the two inhibitors Rosemary and Eucalyptus with an anodic predominance. The transient electrochemical method attests to higher charge transfer resistances accompanied by lower and lower double-layer capacitance values when the concentration of rosemary and Eucalyptus increases. These results justify the adsorption of these inhibitors on the metal surface. The results from the three techniques used present a reasonable agreement between them. After testing three adsorption isotherms, it was found that the adsorption mechanism follows the Langmuir isotherm. The calculation of the atomic charges by the DFT/B3LYP method is carried out to assess the protective character of an inhibitor molecule adsorbed namely p-Cymene and Eucalyptol main constituents of the rosemary and eucalyptus essential oil. Monte Carlo Simulations (MC) and Molecular Dynamics (MD) are undertaken at 25°C, to obtain the interaction energy between the two inhibitors and the Al (111) interface.

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Section: Dft Calculationmentioning

confidence: 99%

Inhibition of corrosion of an aluminum alloy by Rosemary and Eucalyptus extracted oils in 1M hydrochloric acid medium: Experimental and theoretical study

Laihemdi

Barhoumi

Zarri

et al. 2023

Preprint

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“…The surfactant molecule contains amphiphilic moieties; these unique properties facilitate their application in different fields. , There are different types of surfactants depending on the nature of the headgroup: anionic, cationic, zwitterion, and nonionic surfactants . Surfactants are adsorbed on the metal surface forming resistive layer that protect the metal from corrosion .…”

Section: Types Of Corrosion Inhibitors In Desalination Plantsmentioning

confidence: 99%

The Impact of Corrosion Inhibitors in Desalination Systems

Thabet,

El-Shamy,

Ashmawy

et al. 2023

ACS Omega

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“…They are characterized by a molecular structure consisting of two hydrocarbon chains linked by a spacer [ 12 ]. The presence of two hydrophobic tails imparts distinctive properties to Gemini surfactants, making them particularly intriguing for research [ 13 , 14 ] and applications [ 12 , 15 ]. The length and nature of the spacer between the hydrocarbon chains can significantly influence their behavior and functionality [ 16 , 17 , 18 ].…”

Section: Introductionmentioning

confidence: 99%

Structural Characteristics, Electronic Properties, and Coupling Behavior of 12-4-12, 12-3-12, 12-2-12 Cationic Surfactants: A First-Principles Computational Investigation and Experimental Raman Spectroscopy

Lin,

Woodring,

Sheardy

et al. 2024

Molecules

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In this study, we present a comprehensive first-principles computational investigation focused on the structural characteristics, electronic properties, and coupling integrations of three cationic Gemini surfactants: 12-4-12, 12-3-12, and 12-2-12 ((CH3(CH2)11)(CH3)2-N+-(CH2)n-N+(CH3(CH2)11)(CH3)2, where n = 2, 3, or 4). By employing Density Functional Theory (DFT) computations, we aimed to gain insights into the fundamental aspects of these surfactant molecules, and the intermolecular interactions among these surfactant molecules. We examined different conformers of each surfactant, including parallel, wing, and bent conformers, and compared their relative stability and properties. We elucidated that the complex structural characteristics, electronic properties, and molecular arrangements of the surfactants vary according to the number of carbon atoms in the central spacer. We also conducted experimental Raman spectroscopy on the three surfactants to compare the results with our computational findings. Furthermore, we computed the coupling behaviors of different conformers of 12-4-12 surfactants in order to gain insights into their coupling mechanism.

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A recent review on theoretical studies of Gemini surfactant corrosion inhibitors

Cited by 16 publications

References 42 publications

Inhibition of corrosion of an aluminum alloy by Rosemary and Eucalyptus extracted oils in 1M hydrochloric acid medium: Experimental and theoretical study

Inhibition of corrosion of an aluminum alloy by Rosemary and Eucalyptus extracted oils in 1M hydrochloric acid medium: Experimental and theoretical study

The Impact of Corrosion Inhibitors in Desalination Systems

Structural Characteristics, Electronic Properties, and Coupling Behavior of 12-4-12, 12-3-12, 12-2-12 Cationic Surfactants: A First-Principles Computational Investigation and Experimental Raman Spectroscopy

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