Density functional theory and molecular dynamic simulation studies on the corrosion inhibition of some thiosemicarbazide derivatives on aluminum metal

Muhammad, Ayuba Abdullahi; Nyijime, Thomas Aondofa; Muhammad, Abdulfatah Shehu

doi:10.48442/imist.prsm/jasi-v8i1-3.23473

Journal of Applied Surfaces and Interfaces 2021

DOI: 10.48442/imist.prsm/jasi-v8i1-3.23473

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Density functional theory and molecular dynamic simulation studies on the corrosion inhibition of some thiosemicarbazide derivatives on aluminum metal

Ayuba Abdullahi Muhammad

Thomas Aondofa Nyijime²,

Abdulfatah Shehu Muhammad³

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Computational Study for Molecular Properties of Some of the Isolated Chemicals from Leaves Extract of Guiera Senegalensis as Aluminium Corrosion Inhibitor

Ayuba¹,

Abubakar²

2021

JST

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The present work describes the computational methods for the corrosion inhibition of aluminium using three selected chemical constituents (5-methyldihydroflavasperone, 5-methylflavasperone and methoxylated naphthyl butanone) reportedly obtained from the leaves extract of Guirea senegalensis. Quantum chemical calculations including EHOMO, ELUMO, energy gap (ΔE), electronegativity (χ), global hardness (η) and fraction of electrons transfer from the inhibitor molecule to the aluminium surface (ΔN) were calculated. The local reactive sites through Fukui indices which explain the effect of structural features of these components in relation to electrophilic and nucleophilic point of attack were evaluated. The similarities in quantum chemical parameters for the compounds obtained revealed that the adsorption strengths of the molecules will be mostly determined by molecular size rather than electronic structure parameters. Fukui indices showed that the point of interaction of inhibitor molecule with the Al(l10) surface were through aromatic carbon atom rich in pi-electrons and oxygen atom of the alkanone functional group in the inhibitor molecules. Molecular dynamics simulations describing the adsorption behavior of the inhibitor molecule on Al(110) surface through Forcite quench molecular dynamics were carried out. The compounds were found to all obey the mechanism of physical adsorption because of their relatively low adsorption energies.

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Computational Study for Molecular Properties of Some of the Isolated Chemicals from Leaves Extract of Guiera Senegalensis as Aluminium Corrosion Inhibitor

Ayuba¹,

Abubakar²

2021

JST

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Density functional theory and molecular dynamic simulation studies on the corrosion inhibition of some thiosemicarbazide derivatives on aluminum metal

Cited by 1 publication

References 0 publications

Computational Study for Molecular Properties of Some of the Isolated Chemicals from Leaves Extract of Guiera Senegalensis as Aluminium Corrosion Inhibitor

Computational Study for Molecular Properties of Some of the Isolated Chemicals from Leaves Extract of Guiera Senegalensis as Aluminium Corrosion Inhibitor

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