Title of article
A DFT and Molecular Dynamic (MD) Simulation on the Adsorption of Vidarabine as a Potential Inhibitor on the Al Metal surface
Author/Authors
Iorhuna ، Fater Department of Pure and Industrial Chemistry - Faculty of Physical Sciences - Bayero University , Ayuba ، Abdullahi Muhammad Department of Pure and Industrial Chemistry - Faculty of Physical Sciences - Bayero University , Nyijime ، Thomas Aondofa Department of Chemistry - College of Physical Sciences - Federal University of Agriculture , Shuaibu ، Muhammad Department of Pure and Industrial Chemistry - Faculty of Physical Sciences - Bayero University
From page
380
To page
390
Abstract
In this study, DFT and molecular dynamic (MD) modeling were used to conduct a theoretical investigation of the potential inhibition of corrosion on Al by vidarabine. The local, global, and Fukui functions were used to calculate the molecule s reactivity. It is hypothesized that vidarabine will display physisorption with Al surface based on the predicted adsorption energy of the system and the binding energies obtained (58.923, -58.923 Kcal/mol). The negative value of the EHOMO, which is -5.050 eV, predicts the mechanism of vidarabine on the surface of Al to be physisorption. The molecular dynamics and the quantum properties suggest that the molecule vidarabine can operate as a potent corrosion inhibitor.
Keywords
Physiosorption , DFT , MD , Vidarabine , Aluminium
Journal title
Advanced Journal of Chemistry-Section A: Theoretical, Engineering and Applied Chemistry
Journal title
Advanced Journal of Chemistry-Section A: Theoretical, Engineering and Applied Chemistry
Record number
2752546
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