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| Dublin Core |
PKP Metadata Items |
Metadata for this Document |
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| 1. |
Title |
Title of document |
THEORETICAL STUDY OF 2-METHYL BENZOAZOLE AND ITS DERIVATIVES AS CORROSION INHIBITORS ON ALUMINIUM METAL SURFACE |
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| 2. |
Creator |
Author's name, affiliation, country |
A. M. AYUBA; Department of Pure and Industrial Chemistry, Faculty of Physical Sciences, BayeroUniversity, Kano, Nigeria; Nigeria |
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| 2. |
Creator |
Author's name, affiliation, country |
T. A. NYIJIME; Department of Pure and Industrial Chemistry, Faculty of Physical Sciences, BayeroUniversity, Kano, Nigeria |
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| 3. |
Subject |
Discipline(s) |
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| 3. |
Subject |
Keyword(s) |
Electronic properties; Binding energy; Molecular dynamics; Quatum parameters; Local reactivity |
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| 4. |
Description |
Abstract |
Corrosion inhibition efficiency potentials of 2-methyl benzoazole and its derivatives on Aluminium metal were studied throughthe evaluation of their quantum chemical parameters and molecular dynamics simulations approaches. Quantum chemical parameterswere used to calculate the electronic properties of the inhibitor molecules in order to correlate their inhibition withtheir molecular structure. The quantum chemical parameters include :EHOMO (Highest occupied molecular orbital energy), ELUMO (Lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ), global hardness (η), global softness (σ), the absolute electronegativity (χ) and the fractions of electrons transferred (ΔN) from the molecules to the metal. Furthermore, the local reactivity of the molecules was analyzed through the Fukui functions and found to be located on the molecule’s heteroatoms (sulphur, oxygen, nitrogem and selenium). The molecular dynamic simulation results showed that the adsorption energy is low, negative and within the threshold of physical adsorption mechanism.The order of inhibition efficiency of the studied 2-methyl benzoazole and its derivatives on Aluminium metal is2-MBT>2-MBS>2-MBI>2-MBX>2-MBA. |
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| 5. |
Publisher |
Organizing agency, location |
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| 6. |
Contributor |
Sponsor(s) |
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| 7. |
Date |
(YYYY-MM-DD) |
17-10-2021
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Type |
Status & genre |
Peer-reviewed Article |
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| 8. |
Type |
Type |
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| 9. |
Format |
File format |
PDF |
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| 10. |
Identifier |
Uniform Resource Identifier |
https://revues.imist.ma/index.php/JASES/article/view/25101 |
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| 10. |
Identifier |
Digital Object Identifier (DOI) |
https://doi.org/10.48393/IMIST.PRSM/jases-v4i2.25101 |
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| 11. |
Source |
Title; vol., no. (year) |
Journal of Applied Science and Environmental Studies; Vol 4, No 2 (2021): 4 (2) (2021) |
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| 12. |
Language |
English=en |
en |
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| 13. |
Relation |
Supp. Files |
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| 14. |
Coverage |
Geo-spatial location, chronological period, research sample (gender, age, etc.) |
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| 15. |
Rights |
Copyright and permissions |
Copyright (c) 2021 Journal of Applied Science and Environmental Studies
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