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Vol. 29 No. 8 (2017): Vol 29 Issue 8

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Thermodynamic Characterization of Metal Dissolution and Inhibitor Adsorption Processes in Mild Steel/New Bipyrazole Derivatives/Hydrochloric Acid System

https://doi.org/10.14233/ajchem.2017.20654
M. Bouklah
LC2AME, Faculty of Sciences, University Mohammed Premier, B.P. 4808, 60046 Oujda, Morocco
Y. Karzazi
LC2AME, Faculty of Sciences, University Mohammed Premier, B.P. 4808, 60046 Oujda, Morocco; LSIA, ENSAH, University Mohammed Premier, P.O. Box 3, 32003 Sidi Bouafif, ENSA Al Hoceima, Morocco
M. Kaddouri
LC2AME, Faculty of Sciences, University Mohammed Premier, B.P. 4808, 60046 Oujda, Morocco
M.E. Belghiti
LC2AME, Faculty of Sciences, University Mohammed Premier, B.P. 4808, 60046 Oujda, Morocco
Y. Toubi
LCAE, Faculty of Sciences, University Mohammed Premier, B.P. 4808, 60046 Oujda, Morocco
B. Hammouti
LC2AME, Faculty of Sciences, University Mohammed Premier, B.P. 4808, 60046 Oujda, Morocco
A. Aouniti
LC2AME, Faculty of Sciences, University Mohammed Premier, B.P. 4808, 60046 Oujda, Morocco
S. Radi
LCAE, Faculty of Sciences, University Mohammed Premier, B.P. 4808, 60046 Oujda, Morocco
K. Emran
Department of Chemistry, College of Science, Taibah University, B.O. 2455 Al Madina, Saudi Arabia

Corresponding Author(s) : M. Bouklah

boukmmm@yahoo.fr

Asian Journal of Chemistry, Vol. 29 No. 8 (2017): Vol 29 Issue 8

Abstract

Some bipyrazole derivatives {N,N’-bis-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N,N’-dimethylethane-1,2-diamine (M1) and N,N’-bis[(3-ethylcarboxylate-5-methyl-1H-pyrazol-1-yl)methyl]-N,N’-dimethyl ethane-1,2-diamine (M2)} have been studied as corrosion reduction for mild steel in 1 M HCl acid. Influence of inhibitors concentration as well as the temperature was investigated using chemical (weight loss) and electrochemical techniques. All the techniques employed are in good agreement. The protection efficiency rise with increasing inhibitors concentration and with rise temperature. Weight loss data used for determining the thermodynamic parameters of dissolution and adsorption processes and the interpretation of the results are given. Adsorption of inhibitor on the carbon steel surface is found to obey the Langmuir adsorption isotherm. Quantum chemical parameters calculation such as the energies of highest occupied molecular orbital (EHOMO) and the lowest unoccupied molecular orbital (ELUMO), energy gap (DEg) between EHOMO and ELUMO, dipole moment (μ), ionization potential (I), electron affinity (A), global hardness (h), global electrophilicity index (c), softness (S), back donation energy (DEback donation) total energy and effective atomic charges were calculated. In addition, Monte Carlo (molecular dynamics) simulation was used to simulate the adsorption of bipyrazole derivatives on the iron surface in 1 M HCl acid.

Keywords

Bipyrazole Corrosion inhibitors Mild steel Adsorption Monte Carlo simulations
Bouklah, M., Karzazi, Y., Kaddouri, M., Belghiti, M., Toubi, Y., Hammouti, B., … Emran, K. (2017). Thermodynamic Characterization of Metal Dissolution and Inhibitor Adsorption Processes in Mild Steel/New Bipyrazole Derivatives/Hydrochloric Acid System. Asian Journal of Chemistry, 29(8), 1827–1838. https://doi.org/10.14233/ajchem.2017.20654
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