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 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. Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Youssef Youssefi [verfasserIn] Abdeslam Ansari [verfasserIn] Omar Ou-ani [verfasserIn] Lahcen Oucheikh [verfasserIn] Ahmad Oubair [verfasserIn] Hassane Lgaz [verfasserIn] Belkheir Hammouti [verfasserIn] Abdelkarim Chaouiki [verfasserIn] Young Gun Ko [verfasserIn] Mohamed Znini [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	spiro-isoxazoline carbon steel corrosion inhibition molecular dynamics density functional theory density functional based tight binding

Übergeordnetes Werk:	In: Lubricants - MDPI AG, 2013, 11(2023), 3, p 141
Übergeordnetes Werk:	volume:11 ; year:2023 ; number:3, p 141

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/lubricants11030141

Katalog-ID:	DOAJ087311445

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allfields	10.3390/lubricants11030141 doi (DE-627)DOAJ087311445 (DE-599)DOAJ9c941e7dd49e4c67af04dcd0a9b0582e DE-627 ger DE-627 rakwb eng Youssef Youssefi verfasserin aut 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 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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. spiro-isoxazoline carbon steel corrosion inhibition molecular dynamics density functional theory density functional based tight binding Science Q Abdeslam Ansari verfasserin aut Omar Ou-ani verfasserin aut Lahcen Oucheikh verfasserin aut Ahmad Oubair verfasserin aut Hassane Lgaz verfasserin aut Belkheir Hammouti verfasserin aut Abdelkarim Chaouiki verfasserin aut Young Gun Ko verfasserin aut Mohamed Znini verfasserin aut In Lubricants MDPI AG, 2013 11(2023), 3, p 141 (DE-627)737288221 (DE-600)2704327-7 20754442 nnns volume:11 year:2023 number:3, p 141 https://doi.org/10.3390/lubricants11030141 kostenfrei https://doaj.org/article/9c941e7dd49e4c67af04dcd0a9b0582e kostenfrei https://www.mdpi.com/2075-4442/11/3/141 kostenfrei https://doaj.org/toc/2075-4442 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2023 3, p 141
spelling	10.3390/lubricants11030141 doi (DE-627)DOAJ087311445 (DE-599)DOAJ9c941e7dd49e4c67af04dcd0a9b0582e DE-627 ger DE-627 rakwb eng Youssef Youssefi verfasserin aut 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 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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. spiro-isoxazoline carbon steel corrosion inhibition molecular dynamics density functional theory density functional based tight binding Science Q Abdeslam Ansari verfasserin aut Omar Ou-ani verfasserin aut Lahcen Oucheikh verfasserin aut Ahmad Oubair verfasserin aut Hassane Lgaz verfasserin aut Belkheir Hammouti verfasserin aut Abdelkarim Chaouiki verfasserin aut Young Gun Ko verfasserin aut Mohamed Znini verfasserin aut In Lubricants MDPI AG, 2013 11(2023), 3, p 141 (DE-627)737288221 (DE-600)2704327-7 20754442 nnns volume:11 year:2023 number:3, p 141 https://doi.org/10.3390/lubricants11030141 kostenfrei https://doaj.org/article/9c941e7dd49e4c67af04dcd0a9b0582e kostenfrei https://www.mdpi.com/2075-4442/11/3/141 kostenfrei https://doaj.org/toc/2075-4442 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2023 3, p 141
allfields_unstemmed	10.3390/lubricants11030141 doi (DE-627)DOAJ087311445 (DE-599)DOAJ9c941e7dd49e4c67af04dcd0a9b0582e DE-627 ger DE-627 rakwb eng Youssef Youssefi verfasserin aut 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 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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. spiro-isoxazoline carbon steel corrosion inhibition molecular dynamics density functional theory density functional based tight binding Science Q Abdeslam Ansari verfasserin aut Omar Ou-ani verfasserin aut Lahcen Oucheikh verfasserin aut Ahmad Oubair verfasserin aut Hassane Lgaz verfasserin aut Belkheir Hammouti verfasserin aut Abdelkarim Chaouiki verfasserin aut Young Gun Ko verfasserin aut Mohamed Znini verfasserin aut In Lubricants MDPI AG, 2013 11(2023), 3, p 141 (DE-627)737288221 (DE-600)2704327-7 20754442 nnns volume:11 year:2023 number:3, p 141 https://doi.org/10.3390/lubricants11030141 kostenfrei https://doaj.org/article/9c941e7dd49e4c67af04dcd0a9b0582e kostenfrei https://www.mdpi.com/2075-4442/11/3/141 kostenfrei https://doaj.org/toc/2075-4442 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2023 3, p 141
allfieldsGer	10.3390/lubricants11030141 doi (DE-627)DOAJ087311445 (DE-599)DOAJ9c941e7dd49e4c67af04dcd0a9b0582e DE-627 ger DE-627 rakwb eng Youssef Youssefi verfasserin aut 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 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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. spiro-isoxazoline carbon steel corrosion inhibition molecular dynamics density functional theory density functional based tight binding Science Q Abdeslam Ansari verfasserin aut Omar Ou-ani verfasserin aut Lahcen Oucheikh verfasserin aut Ahmad Oubair verfasserin aut Hassane Lgaz verfasserin aut Belkheir Hammouti verfasserin aut Abdelkarim Chaouiki verfasserin aut Young Gun Ko verfasserin aut Mohamed Znini verfasserin aut In Lubricants MDPI AG, 2013 11(2023), 3, p 141 (DE-627)737288221 (DE-600)2704327-7 20754442 nnns volume:11 year:2023 number:3, p 141 https://doi.org/10.3390/lubricants11030141 kostenfrei https://doaj.org/article/9c941e7dd49e4c67af04dcd0a9b0582e kostenfrei https://www.mdpi.com/2075-4442/11/3/141 kostenfrei https://doaj.org/toc/2075-4442 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2023 3, p 141
allfieldsSound	10.3390/lubricants11030141 doi (DE-627)DOAJ087311445 (DE-599)DOAJ9c941e7dd49e4c67af04dcd0a9b0582e DE-627 ger DE-627 rakwb eng Youssef Youssefi verfasserin aut 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 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier 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. spiro-isoxazoline carbon steel corrosion inhibition molecular dynamics density functional theory density functional based tight binding Science Q Abdeslam Ansari verfasserin aut Omar Ou-ani verfasserin aut Lahcen Oucheikh verfasserin aut Ahmad Oubair verfasserin aut Hassane Lgaz verfasserin aut Belkheir Hammouti verfasserin aut Abdelkarim Chaouiki verfasserin aut Young Gun Ko verfasserin aut Mohamed Znini verfasserin aut In Lubricants MDPI AG, 2013 11(2023), 3, p 141 (DE-627)737288221 (DE-600)2704327-7 20754442 nnns volume:11 year:2023 number:3, p 141 https://doi.org/10.3390/lubricants11030141 kostenfrei https://doaj.org/article/9c941e7dd49e4c67af04dcd0a9b0582e kostenfrei https://www.mdpi.com/2075-4442/11/3/141 kostenfrei https://doaj.org/toc/2075-4442 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2023 3, p 141
language	English
source	In Lubricants 11(2023), 3, p 141 volume:11 year:2023 number:3, p 141
sourceStr	In Lubricants 11(2023), 3, p 141 volume:11 year:2023 number:3, p 141
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	spiro-isoxazoline carbon steel corrosion inhibition molecular dynamics density functional theory density functional based tight binding Science Q
isfreeaccess_bool	true
container_title	Lubricants
authorswithroles_txt_mv	Youssef Youssefi @@aut@@ Abdeslam Ansari @@aut@@ Omar Ou-ani @@aut@@ Lahcen Oucheikh @@aut@@ Ahmad Oubair @@aut@@ Hassane Lgaz @@aut@@ Belkheir Hammouti @@aut@@ Abdelkarim Chaouiki @@aut@@ Young Gun Ko @@aut@@ Mohamed Znini @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	737288221
id	DOAJ087311445
language_de	englisch
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author	Youssef Youssefi
spellingShingle	Youssef Youssefi misc spiro-isoxazoline misc carbon steel misc corrosion inhibition misc molecular dynamics misc density functional theory misc density functional based tight binding misc Science misc Q 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
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topic_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 spiro-isoxazoline carbon steel corrosion inhibition molecular dynamics density functional theory density functional based tight binding
topic	misc spiro-isoxazoline misc carbon steel misc corrosion inhibition misc molecular dynamics misc density functional theory misc density functional based tight binding misc Science misc Q
topic_unstemmed	misc spiro-isoxazoline misc carbon steel misc corrosion inhibition misc molecular dynamics misc density functional theory misc density functional based tight binding misc Science misc Q
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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
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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
author_sort	Youssef Youssefi
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author_browse	Youssef Youssefi Abdeslam Ansari Omar Ou-ani Lahcen Oucheikh Ahmad Oubair Hassane Lgaz Belkheir Hammouti Abdelkarim Chaouiki Young Gun Ko Mohamed Znini
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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
title_auth	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
abstract	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.
abstractGer	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.
abstract_unstemmed	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.
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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
url	https://doi.org/10.3390/lubricants11030141 https://doaj.org/article/9c941e7dd49e4c67af04dcd0a9b0582e https://www.mdpi.com/2075-4442/11/3/141 https://doaj.org/toc/2075-4442
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author2	Abdeslam Ansari Omar Ou-ani Lahcen Oucheikh Ahmad Oubair Hassane Lgaz Belkheir Hammouti Abdelkarim Chaouiki Young Gun Ko Mohamed Znini
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