Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives

Abstract Five selected carbazole derivatives, namely carbazole, 3,6-dibromocarbazole, 2-hydroxycarbazole, 1,2,3,4-tetrahydrocarbazole and 9-(2-ethylhexyl)carbazole-3,6-dicarboxaldehyde were investigated for their inhibitive effects on Desulfovibrio vulgaris (D. vulgaris) induced corrosion of mild st...

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Autores principales:	Henry U. Nwankwo, Lukman O. Olasunkanmi, Eno E. Ebenso
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/9923d791df2a4233acbdaf3cd08bfcb7
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spelling	oai:doaj.org-article:9923d791df2a4233acbdaf3cd08bfcb72021-12-02T12:32:55ZExperimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives10.1038/s41598-017-02446-02045-2322https://doaj.org/article/9923d791df2a4233acbdaf3cd08bfcb72017-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-02446-0https://doaj.org/toc/2045-2322Abstract Five selected carbazole derivatives, namely carbazole, 3,6-dibromocarbazole, 2-hydroxycarbazole, 1,2,3,4-tetrahydrocarbazole and 9-(2-ethylhexyl)carbazole-3,6-dicarboxaldehyde were investigated for their inhibitive effects on Desulfovibrio vulgaris (D. vulgaris) induced corrosion of mild steel and in 1 M HCl medium using weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The carbazole derivatives were found to be mixed type inhibitors with predominantly cathodic inhibitive effects for mild steel in 1 M HCl. Surface morphology results showed the compounds formed adsorbed film on mild steel surface in both aqueous acid and sulphate reducing bacteria (SRB) media. Quantum chemical calculations were used to provide molecular based explanations for the inhibitive effects of the compounds. The interactions of the molecules with mild steel surface was simulated based on molecular dynamic simulations approach using Fe(110) crystal surface as representative metallic surface.Henry U. NwankwoLukman O. OlasunkanmiEno E. EbensoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-18 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Henry U. Nwankwo Lukman O. Olasunkanmi Eno E. Ebenso Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives
description	Abstract Five selected carbazole derivatives, namely carbazole, 3,6-dibromocarbazole, 2-hydroxycarbazole, 1,2,3,4-tetrahydrocarbazole and 9-(2-ethylhexyl)carbazole-3,6-dicarboxaldehyde were investigated for their inhibitive effects on Desulfovibrio vulgaris (D. vulgaris) induced corrosion of mild steel and in 1 M HCl medium using weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. The carbazole derivatives were found to be mixed type inhibitors with predominantly cathodic inhibitive effects for mild steel in 1 M HCl. Surface morphology results showed the compounds formed adsorbed film on mild steel surface in both aqueous acid and sulphate reducing bacteria (SRB) media. Quantum chemical calculations were used to provide molecular based explanations for the inhibitive effects of the compounds. The interactions of the molecules with mild steel surface was simulated based on molecular dynamic simulations approach using Fe(110) crystal surface as representative metallic surface.
format	article
author	Henry U. Nwankwo Lukman O. Olasunkanmi Eno E. Ebenso
author_facet	Henry U. Nwankwo Lukman O. Olasunkanmi Eno E. Ebenso
author_sort	Henry U. Nwankwo
title	Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives
title_short	Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives
title_full	Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives
title_fullStr	Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives
title_full_unstemmed	Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives
title_sort	experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/9923d791df2a4233acbdaf3cd08bfcb7
work_keys_str_mv	AT henryunwankwo experimentalquantumchemicalandmoleculardynamicsimulationsstudiesonthecorrosioninhibitionofmildsteelbysomecarbazolederivatives AT lukmanoolasunkanmi experimentalquantumchemicalandmoleculardynamicsimulationsstudiesonthecorrosioninhibitionofmildsteelbysomecarbazolederivatives AT enoeebenso experimentalquantumchemicalandmoleculardynamicsimulationsstudiesonthecorrosioninhibitionofmildsteelbysomecarbazolederivatives
_version_	1718393934517895168

Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivatives

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