Computational DFT analysis and molecular modeling on imidazole derivatives used as corrosion inhibitors for aluminum in acidic media

Bousba, Salim; Allal, Hamza; Damous, Maamar; Maza, Soumeya

doi:10.1016/j.comptc.2023.114168

Cited by 19 publications

(5 citation statements)

References 81 publications

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“…Moreover, when η > 0, the Δ E back-donation value becomes < 0, implying the relocate of electrons from the metal to the molecule and their subsequent donation back to the molecule, which is a desired dynamic process. 74 Table 8 shows negative values of Δ E back-donation for the Zn-H 2 TTAH and H 2 TTAH molecules, suggesting a preference for back donation in these particles and the creation of a strong bond. 62…”

Section: Resultsmentioning

confidence: 99%

Bishydrazone ligand and its Zn-complex: synthesis, characterization and estimation of scalability inhibition mitigation effectiveness for API 5L X70 carbon steel in 3.5% NaCl solutions

El-Gammal,

Saad,

El-Nahass

et al. 2024

RSC Adv.

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Section: Resultsmentioning

confidence: 99%

Bishydrazone ligand and its Zn-complex: synthesis, characterization and estimation of scalability inhibition mitigation effectiveness for API 5L X70 carbon steel in 3.5% NaCl solutions

El-Gammal,

Saad,

El-Nahass

et al. 2024

RSC Adv.

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“…The frontier orbitals (HOMO and LUMO) are an essential factor in understanding the adsorption of the inhibitors on metals by predicting their reactivity . These orbitals play a significant role in determining the electron transfer between the adsorbate and metal surface during adsorption .…”

Section: Resultsmentioning

confidence: 99%

“…The frontier orbitals (HOMO and LUMO) are an essential factor in understanding the adsorption of the inhibitors on metals by predicting their reactivity. 81 These orbitals play a significant role in determining the electron transfer between the adsorbate and metal surface during adsorption. 82 By examining the energy levels and spatial distribution of these orbitals, valuable insights into the chemical interactions between the inhibitor and the metal surface can be obtained.…”

Section: Corrosion Simulation Studymentioning

confidence: 99%

Environmentally Friendly Antiagglomerants: A Promising Solution for Gas Hydrate Plugging and Corrosion Risk Management in Oil and Gas Pipelines

Tang,

Chen,

Farhadian

et al. 2024

Energy Fuels

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Gas hydrates pose a serious flow assurance challenge due to their ability to form, agglomerate, and block subsea flowlines on relatively fast time scales, leading to the loss of production and potential safety and environmental risks. The hydrate management strategy based on antiagglomerant inhibitors has gained significant interest in recent years, particularly in long tiebacks, maturing fields, and deep-water projects. However, most of the antiagglomerants used are not environmentally friendly, and compatibility issues with corrosion inhibitors also arise during coinjection operations. Here, a new oleic acid derivative was synthesized and used to develop two formulations (OADs) as green multifunctional flow assurance chemicals to control hydrate agglomeration and corrosion risks inside oil and gas pipelines. The experimental results showed that the OADs effectively inhibited methane hydrate growth and formed a transportable hydrate slurry in a water−paraffin mixture. Moreover, 0.1 wt % OADs completely suppressed the corrosion process of carbon steel in a CO 2 -and H 2 S-saturated solution by a protection of 99.4%. Computational studies also revealed that the adsorption of OADs on the hydrate surface increased its hydrophobicity, preventing the hydrate and water droplets from aggregating or clumping together. Additionally, OADs decreased the binding energy of iron and corrosive species up to 99.5%, and corrosive ions were almost no longer in direct contact with iron. The binding energy between the inhibitor and iron indicated the formation of a stable protective film by the OAD molecules on the steel surface to protect it against acidic corrosion. These results contribute to show the potential of oleic acid as a valuable green source to develop dual-purpose antiagglomerant hydrate and corrosion inhibitors for hydrate-related safety management.

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“…The Dmol3 module of the BIOVIA Materials Studio 2017 v17.1 software carried out DFT calculations with the B3LYP-functional and DNP 4.4 basis set to optimize the energy of the FSG6-3, FSG6-4 and FSG6-6 molecules in aqueous media [ 8 ]. Furthermore, the findings from DFT calculations, such as HOMO, LUMO, the energy gap (Δ E ), electronegativity ( χ ), hardness ( η ), global softness ( σ ), and the number of electrons transferred (Δ N ), ∆E back-donation and dipole moment ( µ ), were studied and calculated using the following equations [ 48 ]:

where φ is the function work of iron (110), χ inh implies the inhibitor electronegativity, η Fe, and η inh are the chemical hardness of iron (0 eV) and the inhibitor, respectively.…”

Section: Methodsmentioning

confidence: 99%

Perspectives on Corrosion Inhibition Features of Novel Synthesized Gemini-Fluorinated Cationic Surfactants Bearing Varied Spacers for Acid Pickling of X60-Steel: Practical, and In Silico Calculations

et al. 2023

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Through our present study, three novel Gemini-fluorinated cationic surfactants bearing different spacers (FSG6-2, FSG6-4, and FSG6-6) were synthesized, and their structures were explained via different spectroscopic instruments such as 1H, 13C, and 19F NMR spectra. The surface activity of the as-prepared surfactants was examined. The inhibiting influence of FSG6 molecules on the X60 steel corrosion in the pickling solution (HCl) was examined by diverse methods comprising electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), and X-ray photoelectron spectroscopy (XPS) experimentations, and computational calculations. The inhibition effectiveness of FSG6 surfactants followed the order of 93.37% (FSG6-2) < 96.74% (FSG6-4) < 98.37% (FSG6-6) at 2.0 × 10−4 M. The FSG6 surfactants function as mixed-type inhibitors, according to PDP investigations. The H2O molecules that adsorbed on the steel interface were substituted with surfactant molecules, and the surfactant’s inhibitory activity is likely caused by the improvement in an adsorptive layer on the steel substrate, as specified by the EIS results. The Langmuir isotherm describes the absorption of FSG6 molecules on the metal surface. The XPS investigations validate the steel interface’s extremely protective nature. The mechanism of interaction between FSG6 molecules with an X60-steel employing the DFT calculations and MC simulations methods was also examined and discussed.

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Computational DFT analysis and molecular modeling on imidazole derivatives used as corrosion inhibitors for aluminum in acidic media

Cited by 19 publications

References 81 publications

Bishydrazone ligand and its Zn-complex: synthesis, characterization and estimation of scalability inhibition mitigation effectiveness for API 5L X70 carbon steel in 3.5% NaCl solutions

Bishydrazone ligand and its Zn-complex: synthesis, characterization and estimation of scalability inhibition mitigation effectiveness for API 5L X70 carbon steel in 3.5% NaCl solutions

Environmentally Friendly Antiagglomerants: A Promising Solution for Gas Hydrate Plugging and Corrosion Risk Management in Oil and Gas Pipelines

Perspectives on Corrosion Inhibition Features of Novel Synthesized Gemini-Fluorinated Cationic Surfactants Bearing Varied Spacers for Acid Pickling of X60-Steel: Practical, and In Silico Calculations

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