Abstract
This study discusses the effects of temperature on corrosion inhibition for soft-cast steel by the pharmaceutically active drug olmesartan in 1 mol dm−3 HCl. The sufficient number of electron-rich elements and non-bonding π electrons in its structure favored a good capability for coating onto the electron-deficient steel surfaces. Theoretical and electrochemical measurements were carried out at the temperature region of 303 K to 333 K. Therefore, the experiment suggests that the inhibition efficiency of olmesartan increases with its increasing concentrations due to the adsorption. Additionally, even at a higher temperature of 333 K, the inhibitor molecules attain their stability towards corrosion resistance of steel surfaces. The adsorption of inhibitors on steel surfaces is spontaneously found to include the mixture of physisorption and chemisorption, and it obeys Temkin’s adsorption isotherm model. Theoretical and computational considerations were made using quantum chemical parameters and molecular dynamics simulations, which confirmed that the olmesartan has a suitable corrosion inhibitive capability intended for soft-cast steel in 1 mol dm−3 HCl. Additionally, scanning electron microscopic measurement was used to obtain a visual idea of the inhibitive action of the inhibitor attained by forming an adsorbed protective layer onto the steel surfaces. The minute concentration of olmesartan of about 10–50 ppm shows high inhibition efficiency of ~80%, even at elevated temperatures.
Highlights
Soft cast steel is one of the most important iron alloys with a lower carbon content
Higher energy states of HOMO (EHOMO) values suggest that the inhibitor has a greater ability to donate electrons and, higher inhibition efficiency
The results found from this study suggest that the EHOMO value is −8.182 and the ELUMO value is −1.156
Summary
Soft cast steel is one of the most important iron alloys with a lower carbon content (i.e., carbon content less than 0.15%). Earlier research has already proven that many organic heterocyclic compounds act as corrosion inhibitors, which have shown good inhibition efficiency for various metals such as steel, aluminum, zinc, and copper in various aggressive media. This research looks at how to choose parameters like the energy gap, dipole moment, force field, time step, and ensemble when running a quantum and MD simulation for corrosion studies, which, to our knowledge, has only been discussed in a few papers The scope of this MD calculation is rare in recent studies, those involving ferrous metal corrosion inhibition using corrosion inhibitors in acidic solutions [20]. It takes less time to decide the feasibility of an organic compound that acts as an effective corrosion inhibitor for soft-cast steel in 1 mol dm−3 HCl. the corrosion experiments were done by electrochemical techniques such as potentiodynamic polarization and impedance spectroscopy. Steel strips were dried at room temperature and subjected to SEM analysis using a scanning electron microscope
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