Theoretical Investigation of Corrosion Inhibition of Iron Metal by Some Benzothiazole Derivatives: A Monte Carlo Study

Abstract

It is important to note that atomistic modeling and simulations are becoming increasingly popular in the field of corrosion inhibition of metal surfaces. In this work, we investigated the adsorption properties and corrosion inhibition efficiencies of some benzothiazole derivatives (ABT, TCHBT, TSCBT) against the corrosion of iron metal using molecular dynamics simulation approach. It is important to note that adsorption and binding energies calculated considering adsorption processes on Fe metal surface of aforementioned inhibitor molecules are in good agreement with experimental data reported earlier.

Keywords

• Molecular Modeling,Monte Carlo,Benzothiazole,Metal Protection,Corrosion Inhibitors

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