Insights into the Corrosion Inhibition Performance of Three 2-Isoxazoline-γ-Lactones for Carbon Steel in Acidic Medium: Linking Molecular and Experimental-Level Information with Microscopic-Scale Modeling
The corrosion inhibition properties of three spiro-isoxazoline derivatives, namely 3,4-diphenyl-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (DDA), 3-phenyl-4-(p-tolyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (PDA) and 4-(4-methoxyphenyl)-3-phenyl-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (MDA) on carbon s...
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| Language: | English |
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MDPI AG
2023-03-01
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| Series: | Lubricants |
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| Online Access: | https://www.mdpi.com/2075-4442/11/3/141 |
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| author | Youssef Youssefi Abdeslam Ansari Omar Ou-ani Lahcen Oucheikh Ahmad Oubair Hassane Lgaz Belkheir Hammouti Abdelkarim Chaouiki Young Gun Ko Mohamed Znini |
| author_facet | Youssef Youssefi Abdeslam Ansari Omar Ou-ani Lahcen Oucheikh Ahmad Oubair Hassane Lgaz Belkheir Hammouti Abdelkarim Chaouiki Young Gun Ko Mohamed Znini |
| author_sort | Youssef Youssefi |
| collection | DOAJ |
| description | The corrosion inhibition properties of three spiro-isoxazoline derivatives, namely 3,4-diphenyl-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (DDA), 3-phenyl-4-(p-tolyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (PDA) and 4-(4-methoxyphenyl)-3-phenyl-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (MDA) on carbon steel in 1.0 mol/L HCl acid medium were experimentally and computationally investigated. The experimental results showed that the inhibitory efficiency reached remarkable values of 76.26, 80.31, and 82.91%, respectively, for DDA, PDA and MDA at a maximum concentration of 10<sup>−3</sup> mol/L. The potentiodynamic polarization curves (PPCs) showed that investigated compounds had a mixed type character, controlling both anodic and cathodic corrosion reactions. In addition, electrochemical impedance spectroscopy (EIS) indicated that the addition of increasing concentration of tested compounds to HCl solutions led to a significant increase in the polarization resistance of the carbon steel, which was accompanied with a simultaneous decrease in the double layer capacitance. On the other hand, the morphological study of the metal surface by scanning electron microscope (SEM) and energy dispersive X-ray (EDX) confirmed the effective protection of the carbon steel by the inhibitors against corrosion through the formation of a protective film on its surface. The adsorption characteristics of investigated compounds on carbon steel were assessed at microscopic level using Density Functional Based Tight Binding (DFTB) simulation, which revealed the formation of covalent bonds between inhibitors’ atoms and Fe atoms. Furthermore, additional insights into the compounds’ reactivity and adsorption configurations on steel surface were obtained from global reactivity descriptors and Monte Carlo simulation. The present work’s outcomes are interesting for further design and performance evaluation of effective organic corrosion inhibitors for acid environments. |
| first_indexed | 2024-03-11T06:16:29Z |
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| institution | Directory Open Access Journal |
| issn | 2075-4442 |
| language | English |
| last_indexed | 2024-03-11T06:16:29Z |
| publishDate | 2023-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Lubricants |
| spelling | doaj.art-9c941e7dd49e4c67af04dcd0a9b0582e2023-11-17T12:14:40ZengMDPI AGLubricants2075-44422023-03-0111314110.3390/lubricants11030141Insights into the Corrosion Inhibition Performance of Three 2-Isoxazoline-γ-Lactones for Carbon Steel in Acidic Medium: Linking Molecular and Experimental-Level Information with Microscopic-Scale ModelingYoussef Youssefi0Abdeslam Ansari1Omar Ou-ani2Lahcen Oucheikh3Ahmad Oubair4Hassane Lgaz5Belkheir Hammouti6Abdelkarim Chaouiki7Young Gun Ko8Mohamed Znini9Laboratory of Natural Substances & Synthesis and Molecular Dynamics, Faculty of Sciences and Techniques, Moulay Ismail University of Meknes, BP 509 Boutalamine, Errachidia 52003, MoroccoLaboratory of Natural Substances & Synthesis and Molecular Dynamics, Faculty of Sciences and Techniques, Moulay Ismail University of Meknes, BP 509 Boutalamine, Errachidia 52003, MoroccoLaboratory of Natural Substances & Synthesis and Molecular Dynamics, Faculty of Sciences and Techniques, Moulay Ismail University of Meknes, BP 509 Boutalamine, Errachidia 52003, MoroccoLaboratory of Natural Substances & Synthesis and Molecular Dynamics, Faculty of Sciences and Techniques, Moulay Ismail University of Meknes, BP 509 Boutalamine, Errachidia 52003, MoroccoLaboratory of Natural Substances & Synthesis and Molecular Dynamics, Faculty of Sciences and Techniques, Moulay Ismail University of Meknes, BP 509 Boutalamine, Errachidia 52003, MoroccoInnovative Durable Building and Infrastructure Research Center, Center for Creative Convergence Education, Hanyang University ERICA, 55 Hanyangdaehak-ro, Sangrok-gu, Ansan-si 15588, Republic of KoreaLaboratory of industrial Engineering, Energy and the Environment (LI3E) SUPMTI, Rabat 10000, MoroccoMaterials Electrochemistry Group, School of Materials Science and Engineering, Yeungnam University, Gyeongsan 38541, Republic of KoreaMaterials Electrochemistry Group, School of Materials Science and Engineering, Yeungnam University, Gyeongsan 38541, Republic of KoreaLaboratory of Natural Substances & Synthesis and Molecular Dynamics, Faculty of Sciences and Techniques, Moulay Ismail University of Meknes, BP 509 Boutalamine, Errachidia 52003, MoroccoThe corrosion inhibition properties of three spiro-isoxazoline derivatives, namely 3,4-diphenyl-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (DDA), 3-phenyl-4-(p-tolyl)-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (PDA) and 4-(4-methoxyphenyl)-3-phenyl-1,7-dioxa-2-azaspiro[4.4]non-2-en-6-one (MDA) on carbon steel in 1.0 mol/L HCl acid medium were experimentally and computationally investigated. The experimental results showed that the inhibitory efficiency reached remarkable values of 76.26, 80.31, and 82.91%, respectively, for DDA, PDA and MDA at a maximum concentration of 10<sup>−3</sup> mol/L. The potentiodynamic polarization curves (PPCs) showed that investigated compounds had a mixed type character, controlling both anodic and cathodic corrosion reactions. In addition, electrochemical impedance spectroscopy (EIS) indicated that the addition of increasing concentration of tested compounds to HCl solutions led to a significant increase in the polarization resistance of the carbon steel, which was accompanied with a simultaneous decrease in the double layer capacitance. On the other hand, the morphological study of the metal surface by scanning electron microscope (SEM) and energy dispersive X-ray (EDX) confirmed the effective protection of the carbon steel by the inhibitors against corrosion through the formation of a protective film on its surface. The adsorption characteristics of investigated compounds on carbon steel were assessed at microscopic level using Density Functional Based Tight Binding (DFTB) simulation, which revealed the formation of covalent bonds between inhibitors’ atoms and Fe atoms. Furthermore, additional insights into the compounds’ reactivity and adsorption configurations on steel surface were obtained from global reactivity descriptors and Monte Carlo simulation. The present work’s outcomes are interesting for further design and performance evaluation of effective organic corrosion inhibitors for acid environments.https://www.mdpi.com/2075-4442/11/3/141spiro-isoxazolinecarbon steelcorrosion inhibitionmolecular dynamicsdensity functional theorydensity functional based tight binding |
| spellingShingle | Youssef Youssefi Abdeslam Ansari Omar Ou-ani Lahcen Oucheikh Ahmad Oubair Hassane Lgaz Belkheir Hammouti Abdelkarim Chaouiki Young Gun Ko Mohamed Znini Insights into the Corrosion Inhibition Performance of Three 2-Isoxazoline-γ-Lactones for Carbon Steel in Acidic Medium: Linking Molecular and Experimental-Level Information with Microscopic-Scale Modeling Lubricants spiro-isoxazoline carbon steel corrosion inhibition molecular dynamics density functional theory density functional based tight binding |
| title | Insights into the Corrosion Inhibition Performance of Three 2-Isoxazoline-γ-Lactones for Carbon Steel in Acidic Medium: Linking Molecular and Experimental-Level Information with Microscopic-Scale Modeling |
| title_full | Insights into the Corrosion Inhibition Performance of Three 2-Isoxazoline-γ-Lactones for Carbon Steel in Acidic Medium: Linking Molecular and Experimental-Level Information with Microscopic-Scale Modeling |
| title_fullStr | Insights into the Corrosion Inhibition Performance of Three 2-Isoxazoline-γ-Lactones for Carbon Steel in Acidic Medium: Linking Molecular and Experimental-Level Information with Microscopic-Scale Modeling |
| title_full_unstemmed | Insights into the Corrosion Inhibition Performance of Three 2-Isoxazoline-γ-Lactones for Carbon Steel in Acidic Medium: Linking Molecular and Experimental-Level Information with Microscopic-Scale Modeling |
| title_short | Insights into the Corrosion Inhibition Performance of Three 2-Isoxazoline-γ-Lactones for Carbon Steel in Acidic Medium: Linking Molecular and Experimental-Level Information with Microscopic-Scale Modeling |
| title_sort | insights into the corrosion inhibition performance of three 2 isoxazoline γ lactones for carbon steel in acidic medium linking molecular and experimental level information with microscopic scale modeling |
| topic | spiro-isoxazoline carbon steel corrosion inhibition molecular dynamics density functional theory density functional based tight binding |
| url | https://www.mdpi.com/2075-4442/11/3/141 |
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