A DFT and Molecular Dynamic (MD) Simulation on the Adsorption of Vidarabine as a Potential Inhibitor on the Al Metal surface

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 (۵۸.۹۲۳, -۵۸.۹۲۳ Kcal/mol). The negative value of the EHOMO, which is -۵.۰۵۰ 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