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

Year 2017, Volume: 4 Issue: 2, 573 - 578, 25.04.2017

Nail Altunay , Savaş Kaya

https://doi.org/10.18596/jotcsa.288244

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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