In Silico studies on Triazole derivatives as corrosion inhibitors on mild steel in acidic media
Ramzi Jalham, Gourisankar Roymahapatra, Mrinal Kanti Dash, Omar Dagdag, Lei Guo
Abstract
The use of theoretical techniques such as quantum calculation and Monte Carlo simulations is crucial in studying corrosion inhibitors due to their rapid learning of structures. This article employed several semi-empirical quantum calculation methods (AM1, PM3, and PM6) to evaluate the corrosion inhibition efficiency (CIE) of triazoles as metal corrosion inhibitors (for mild steel in 1M hydrochloric acid). The MC simulation technique was used to calculate adsorption energies. Optimized ground state geometries, EHOMO, ELUMO, adsorption energies, and dipole moment (μ) were correlated to CIE. Three equations were introduced to compute CIE, with good agreement found between CIEexp and CIEcalc (correlation coefficient of 0.931 to 0.955). AM1, PM3, and PM6 were effective in measuring CIE. Regression analysis can use fewer quantum parameters when the adsorption energy is included in the nonlinear equation, making models shorter and easier to use.