Electrochemical, Thermodynamic and Dft Studies of Fomitopsis Pinicola As Green Corrosion Inhibitor for Carbon Steel in Acid Media DOI
J.G. González-Rodrı́guez,

J.J. Martinez-Gonzalez,

Isaac Tello-Salgado

et al.

Published: Jan. 1, 2024

Language: Английский

1,2,4-triazole-5-thione derivative for inhibiting carbon steel corrosion in 1M HCl: Synthesis, electrochemical, SEM/EDX, DFT, and MD investigations DOI
Malak Rehioui,

F. Lazrak,

Sanae Lahmidi

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1303, P. 137577 - 137577

Published: Jan. 16, 2024

Language: Английский

Citations

17
Quantum chemical calculation for synthesis some thiazolidin-4-one derivatives DOI
Roshna Bahram Nadr, Bana Sardar Abdulrahman, Yousif Hussein Azeez

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1308, P. 138055 - 138055

Published: March 20, 2024

Language: Английский

Citations

16
Bio-based ionic liquid as a corrosion inhibitor for mild steel in 5% HCl solution: Experimental and theoretical investigation DOI
Ruby Aslam,

Jinmei Zhao,

Xiaofeng Sun

et al.

Sustainable Chemistry and Pharmacy, Journal Year: 2024, Volume and Issue: 39, P. 101614 - 101614

Published: May 20, 2024

Language: Английский

Citations

16
Comprehensive Analysis of a Thiazole-Substituted Corrosion Inhibitor's Impact on N80 Carbon Steel in Acidic Conditions: Integrating Computational Predictions with Experimental Verifications DOI
Abdelkarim Ait Mansour, Hassane Lgaz, Abderrazzak El Moutaouakil Ala Allah

et al.

Materials Chemistry and Physics, Journal Year: 2024, Volume and Issue: 320, P. 129405 - 129405

Published: May 2, 2024

Language: Английский

Citations

12
The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations DOI

Dyari Mustafa Mamad,

Yousif Hussein Azeez,

Askander Khalid Kaka

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1237, P. 114645 - 114645

Published: May 17, 2024

Language: Английский

Citations

12
Investigation of corrosion inhibition and adsorption properties of quinoxaline derivatives on metal surfaces through DFT and Monte Carlo simulations DOI
Yousif Hussein Azeez, Dyari Mustafa Mamand, Rebaz Anwar Omer

et al.

Corrosion Reviews, Journal Year: 2024, Volume and Issue: 42(6), P. 775 - 793

Published: July 19, 2024

Abstract This work presents a multiscale theoretical investigation into the potential of quinoxaline derivatives (Q1–Q6) as corrosion inhibitors for various metals (Fe(110), Cu(111), and Al(110)). Employing combined approach combining density functional theory (DFT) Monte Carlo simulations, we explore relationship between molecular structure, electronic properties, adsorption behavior. Density dynamics simulations (MDS) were used to investigate characteristics diverse compounds. The study included key parameters including highest occupied orbital energy ( E HOMO ), lowest unoccupied LUMO gap g ) , dipole moment, global hardness, softness σ ionization I electron affinity A electronegativity χ back-donation b−d electrophilicity ω transfer, nucleophilicity ε total (sum zero-point energies). These alongside energies (following trend Q6 > Q2 Q3 Q4 Q5 Q1), are identify promising inhibitor candidates establish structure–property relationships governing their effectiveness. results suggest that efficiency increases with decreasing frontier orbitals. Notably, protonated state exhibits high reactivity, low stability, strong adsorption, making it candidate further exploration. comprehensive offers crucial insights conceptual development new powerful inhibitors.

Language: Английский

Citations

12
Corrosion inhibition performance of benzimidazole derivatives for protection of carbon steel in hydrochloric acid solution DOI Creative Commons

N. Timoudan,

Arej S. Al-Gorair,

Laila El Foujji

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(41), P. 30295 - 30316

Published: Jan. 1, 2024

This paper presents a comprehensive study on the corrosion inhibition properties of new organic compounds, (1

Language: Английский

Citations

12
Experimental and computational identification investigations of anticorrosion of Cistus Ladaniferus essential oil for mild steel in hydrochloric solution DOI Creative Commons

N. Errahmany,

M. Nounah,

Achraf Harrati

et al.

International Journal of Electrochemical Science, Journal Year: 2025, Volume and Issue: unknown, P. 100968 - 100968

Published: Feb. 1, 2025

Language: Английский

Citations

1
Hydroxyapatite biomaterials: a comprehensive review of their properties, structures, clinical applications, and producing techniques DOI

Lana Omar Ahmed,

Rebaz Anwar Omer

Reviews in Inorganic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: June 6, 2024

Abstract Before employing a biomedical material in medical applications, researcher must possess comprehensive knowledge regarding its chemical, physical, biological, structural, and mechanical properties. Hydroxyapatite (HAp, Ca 10 (PO 4 ) 6 (OH) 2 is vital constituent of the calcium orthophosphate group. The exhibits good dielectric biological compatibility, diamagnetic behavior, thermal stability, osteoconductivity, bioactivity. Additionally, it has Ca:P molar ratio 1.67. Because HAp chemical composition that quite similar to normal bone teeth, potential be used as for implant implantation fractured portions human skeletal system. Many ways generating nanoparticles have been found result increasing usage medicine. conditions under which generated determine physical properties, crystalline structure, form. This study provides detailed information on HAp’s characteristics manufacturing procedures, well revealing structure

Language: Английский

Citations

8
Mitigation effect of a biodegradable surfactant N,N,N-trimethyl-2-(((hexadecyloxy)carbonyl)oxy)ethan-1-aminiumiodide for mild steel corrosion in 5% HCl: Experimental and theoretical insights DOI
Mohammad Mobin,

Kanika Cial,

Ruby Aslam

et al.

Materials Today Communications, Journal Year: 2024, Volume and Issue: unknown, P. 110696 - 110696

Published: Oct. 1, 2024

Language: Английский

Citations

4