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
Ramzi. T. T. Jalgham*,Email
Oil & Gas department, Bani Waleed University (BWU), Bani Waleed City, Libya
Abstract
A possible equation between experimental inhibition efficiencies (IEexp) of corrosion inhibitors and some quantum parameters was sought for some tiazole derivatives in 1 M HCl. Highest occupied molecular energy level (EHOMO), lowest unoccupied molecular energy level (ELUMO), dipole moment (μ), adsorption energy (Eads), energy gap ΔE, surface area of molecule SA, Log of the partition coefficient (AlogP) were correlated to corrosion inhibition efficiency. The results showed that a good agreement was found between IEexp and calculated inhibition efficiencies IEcalc where the correlation coefficients (R2 and R) between IEexp and IEcalc were ranged from 0.857 to 0.967 and 0.926 and 0.974 respectively.
Publication details
Received: 25 Mar 2021
Revised: 23 May 2021
Accepted: 27 May 2021
Published online: 29 May 2021
Article type:
Research Paper
DOI:
10.30919/esee8c476
Volume:
13
Page:
37-49
Citation:
ES Energy & Environment, 2021, 13, 37-49
Permissions:
Copyright
Number of downloads:
3065
Citation Information:
10
Description:
Adding a new parameter (Eads from Monte carlo simulations) to the non-equation, it has a signi....
Adding a new parameter (Eads from Monte carlo simulations) to the non-equation, it has a significant improve on equation results.
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