Corrosion Science and Technology

The Corrosion Science Society of Korea (한국부식방식학회)
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Nystatin Drug as an Effective Corrosion Inhibitor for Mild Steel in Acidic Media- An Experimental and Theoretical Study

  • Mehmeti, Valbone (University of Prishtina, Faculty of Agriculture and Veterinary)
  • Received : 2021.09.04
  • Accepted : 2021.10.13
  • Published : 2022.02.28
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Abstract

Potentiodynamic polarization, EIS measurements, quantum chemical calculations, and molecular dynamic simulations were used to investigate the corrosion behavior of mild steel in 0.5 M aqueous hydrochloric acid medium in the presence or absence of nystatin drug. Potentiodynamic tests suggested that this molecule could act as a mixed inhibitor due to its adsorption on the mild steel surface. The objective of this study was to exploit theoretical calculations to gain a better understanding mechanism of inhibition. Calculating the adsorption behavior of the investigated molecule on Fe (1 1 0) surface was accomplished using Monte Carlo simulation. Molecules were also investigated using Density Functional Theory (DFT), specifically PBE functional, in order to identify the link between molecular structure and corrosion inhibition behavior of the compound under investigation. Adsorption energies between nystatin and iron were estimated more accurately by utilizing Molecular Mechanics calculation with Periodic Boundary Conditions (PBC). Estimated theoretical parameters significantly assisted our understanding of the corrosion inhibition mechanism exhibited by this molecule. They were found to be in accord with experimental results.

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References

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