DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds

This study utilises a combination of density functional theory (DFT) approach, 6-31G (d, p) basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship between the structure and properties of heterocyclic inhibitors and how they interact with Fe (110) surfaces. Furan, pyr...

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Bibliographic Details
Published in:Molecular simulation 2024-11, Vol.50 (16), p.1447-1464
Main Authors: Kareem, Rebaz Obaid, Omer, Rebaz Anwar, Ahmed, Karzan Mahmood, Azeez, Yousif Hussein
Format: Article
Language:English
Subjects:
Adsorption
Carbazoles
Chemical activity
corrosion inhibition
Corrosion potential
Corrosion tests
Density functional theory
Dipole moments
Heterocyclic compounds
Imidazole
Molecular structure
Monte Carlo simulation
Monte Carlo simulations
Oxazole
reduced density gradient methods
Softness
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Summary:This study utilises a combination of density functional theory (DFT) approach, 6-31G (d, p) basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship between the structure and properties of heterocyclic inhibitors and how they interact with Fe (110) surfaces. Furan, pyrrole, thiophene, pyridine, pyridazine, pyrimidine, indole, benzofuran, carbazole, quinolone, isoquinoline, and imidazole are the chemicals that were looked at in this study. The DFT calculations provide important insights into various properties of the inhibitors, such as molecular structure, dipole moments, electrostatic potential maps, Reduced Density Gradient (RDG), UV spectroscopy, and thermal characteristics. Carbazole has the smallest energy difference (4.789 eV) and the highest softness (0.209 eV −1 ), It also has the most chemical activity, Furthermore, the Monte Carlo models demonstrate that these derivatives have favourable adsorption energies on the Fe (110) surface. Among them, carbazole shows significant inhibitory potential. The study confirms that the carbazole compound with the biggest negative adsorption energy (−95.495) actually has the smallest energy difference and fits with the MC simulation for adsorption on Fe (110) when it is not charged. Carbazole has much stronger adsorption than oxazole, showing how the structure of a molecule affects how well an inhibitor works.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927022.2024.2413682