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Towards Understanding the Antieorrosive Mechanism of Novel Surfactant Based on Mentha pulegium Oil as Eco-friendly Bio-source of Mild Steel in Acid Medium: a Combined DFT and Molecular Dynamics Investigation

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Chemical Research in Chinese Universities 2019年第1期35卷 85-100页

作者： BOUOIDINA Asmae EL-HAJJAJI Fadoua EMRAN Khadijanh BELGHITI Mohammed Elalaoui elmelouky abderrahmane TALEB Mustapha ABDELLAOUI Abdelfattah HAMMOUTI Belkheir OBOT Ime Bassey Laboratory of Engineering ElectrochemistryModeling and EnvironmentFaculty of Sciences Sidi Mohamed Ben Abdellah UniversityFez 3500Morocco Department of Chemistry College of ScienceTaibah UniversityAl-Madinah Al-Monawarah PO Box4050Saudi Arabia Laboratory of Applied Analytical Chemistry Materials and Environment Faculty of Seiences University of Mohammed PremierOujda 60000Morocco Laboratoire Des Matieres Condensees et Physique Statistique Chouaib Doukkali University El-jadida 24000Morocco Laboratoire de Physiologie Pharmaeologie et Santo EnvironnementaleFaculty of Sciences Sidi Mohamed Ben Abdellah UniversityFez 3500Morocco Center of Research Excellence in Corrosion Research Institute King Fahd University of Petroleum and MineralsDhahran 31261Saudi Arabia

Today,due to the increasingly stringent European directives concerning the use of molecules with certain toxicities towards the environment or their users,the essential oils,extracts,and molecules derived from plants exhibiting the characteristic of being biodegradable can be considered as a source of green corrosion inhibitors instead of harmful synthetic *** present work was devoted to testing the essential oil extracted from Mentha pulegium leaves(M1) as a corrosion inhibitor for C-steel in 1mol/L HCl solution using both electrochemical techniques and gravimetric measurements for the evaluation of the inhibition efficiencies at different *** results obtained showed that the inhibition efficiency increased with an increase in Ml concentration to reach a maximum value of 92.21%.We sought to determine the molecule responsible for this high efficiency,starting with the analysis of oil chemical composition by gas chromatography coupled with mass *** analysis revealed that menthol(M2)and isomenthol(M3)were the principal *** order to identify the molecule responsible for the inhibition and explain the protection mechanism involved,quantum chemical calculations and Monte Carlo simulations were used to explain the interaction of menthol,the major constituent of M1 with the *** practically confirm these results,we studied the action of 1mol/L HCl on steel with and without the addition of M2 by both methods(gravimetric and electrochemical study).A very high efficiency was obtained,an efficiency of 94.90% at 10^-3 mol/L,which was retained for a long exposure time,and slightly decreased in function of ***,a good correlation between the experimental data,theoretical calculations,and SEM studies was obtained,which denied that the Ml efficiency was only a result of a synergy effect and confirmed the high efficiency of Mentha oil and its main component(menthol)as a strong ecological inhibitor of corrosion.

关键词： Corrosion Ecological inhibitor Menthapulegium Menthol Density functional theory Monte Carlo simulation

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