Theoretical, Monte Carlo Simulations and QSAR Studies on Some Triazole Derivatives as Corrosion Inhibitors for Mild Steel in 1 M HCl

Ramzi. T. T. Jalgham, Oil & Gas department, Bani Waleed University (BWU), Bani Waleed City, Libya.
2021 ES Energy & Environment  
A possible equation between experimental inhibition efficiencies (IE exp ) of corrosion inhibitors and some quantum parameters was sought for some tiazole derivatives in 1 M HCl. Highest occupied molecular energy level (E HOMO ), lowest unoccupied molecular energy level (E LUMO ), dipole moment (μ), adsorption energy (E ads ), energy gap ΔE, surface area (SA) of molecule, Log of the partition coefficient (AlogP) were correlated to corrosion inhibition efficiency. The results showed that a good
more » ... greement was found between IE exp and calculated inhibition efficiencies (IE calc ) where the correlation coefficients (R 2 and R) between IE exp and IE calc were ranged from 0.857 to 0.967 and 0.926 and 0.974, respectively.
doi:10.30919/esee8c476 fatcat:lkl5ysuw35hl3k3bwh5r3lgwfa