In Silico studies on Triazole derivatives as corrosion inhibitors on mild steel in acidic media

What is it about?

Scientists have discovered a new way to study the efficiency of corrosion inhibitors using theoretical approaches such as quantum calculations and Monte Carlo simulations. In their research, they used these methods to study the effectiveness of some triazoles as inhibitors of mild steel corrosion in hydrochloric acid. By correlating the ground state geometries, energy levels, adsorption energies, and dipole moments of the triazole derivatives, they were able to suggest three equations for computing the corrosion inhibition efficiency. The results showed good agreement between experimental and calculated values, with AM1, PM3, and PM6 being effective methods for measuring CIE. This study could pave the way for more efficient models to be developed in the future.

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Photo by Terry Vlisidis on Unsplash

Photo by Terry Vlisidis on Unsplash

Why is it important?

because they describe a scientific study that can potentially have practical applications in the field of corrosion inhibition. Corrosion is a serious problem that can lead to significant damage and economic losses in various industries, including oil and gas, transportation, and construction. Therefore, finding effective and efficient ways to inhibit corrosion is crucial for maintaining the integrity and safety of equipment and structures.

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