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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doaj-9923d791df2a4233acbdaf3cd08bfcb72020-12-08T02:20:34ZengNature Publishing GroupScientific Reports2045-23222017-05-017111810.1038/s41598-017-02446-0Experimental, quantum chemical and molecular dynamic simulations studies on the corrosion inhibition of mild steel by some carbazole derivativesHenry U. Nwankwo0Lukman O. Olasunkanmi1Eno E. Ebenso2Department of Chemistry, School of Mathematical & Physical Sciences, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus)Department of Chemistry, School of Mathematical & Physical Sciences, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus)Department of Chemistry, School of Mathematical & Physical Sciences, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus)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.https://doi.org/10.1038/s41598-017-02446-0 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Henry U. Nwankwo Lukman O. Olasunkanmi Eno E. Ebenso |
spellingShingle |
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 Scientific Reports |
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 Publishing Group |
series |
Scientific Reports |
issn |
2045-2322 |
publishDate |
2017-05-01 |
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. |
url |
https://doi.org/10.1038/s41598-017-02446-0 |
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