Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium

Y. Sasikumar; A. S. Adekunle; L. O. Olasunkanmi; I. Bahadur; R. Baskar; M. M. Kabanda; I. B. Obot; E. E. Ebenso

doi:10.1016/j.molliq.2015.06.052

Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium

Y. Sasikumar, A. S. Adekunle, L. O. Olasunkanmi, I. Bahadur, R. Baskar, M. M. Kabanda, I. B. Obot, E. E. Ebenso^*

^*Corresponding author for this work

Interdisciplinary Research Center for Advanced Materials

Research output: Contribution to journal › Article › peer-review

284 Scopus citations

Abstract

The inhibition of mild steel corrosion in 1 M HCl solution by some imidazolium-based ionic liquids (ILs), namely 1-ethyl-3-methylimidazolium tetrafluoroborate [EMIM]⁺[BF₄]^-, 1-butyl-2,3-dimethylimidazolium tetrafluoroborate [BDMIM]⁺[BF₄]^- and 1-decyl-3-methylimidazolium tetrafluoroborate [C₁₀MIM]⁺[BF₄]^- was investigated using experimental and theoretical techniques. All the studied ILs showed appreciable inhibition efficiencies. Polarization measurements showed that the studied compounds are mixed-type inhibitors and the results obeyed Langmuir adsorption isotherm. Spectroscopic studies confirmed chemical interactions between mild steel and the ILs. Scanning electron microscopy images revealed that the inhibitors formed protective film on mild steel surface. The results of quantum chemical calculations and Monte Carlo simulations agree with experimental observations.

Original language	English
Pages (from-to)	105-118
Number of pages	14
Journal	Journal of Molecular Liquids
Volume	211
DOIs	https://doi.org/10.1016/j.molliq.2015.06.052
State	Published - 11 Jul 2015

Bibliographical note

Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.

Keywords

Corrosion inhibition
DFT
Ionic liquids
Mild steel
Monte Carlo simulation

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry
Materials Chemistry

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Sasikumar, Y., Adekunle, A. S., Olasunkanmi, L. O., Bahadur, I., Baskar, R., Kabanda, M. M., Obot, I. B., & Ebenso, E. E. (2015). Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium. Journal of Molecular Liquids, 211, 105-118. https://doi.org/10.1016/j.molliq.2015.06.052

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title = "Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium",

abstract = "The inhibition of mild steel corrosion in 1 M HCl solution by some imidazolium-based ionic liquids (ILs), namely 1-ethyl-3-methylimidazolium tetrafluoroborate [EMIM]+[BF4]-, 1-butyl-2,3-dimethylimidazolium tetrafluoroborate [BDMIM]+[BF4]- and 1-decyl-3-methylimidazolium tetrafluoroborate [C10MIM]+[BF4]- was investigated using experimental and theoretical techniques. All the studied ILs showed appreciable inhibition efficiencies. Polarization measurements showed that the studied compounds are mixed-type inhibitors and the results obeyed Langmuir adsorption isotherm. Spectroscopic studies confirmed chemical interactions between mild steel and the ILs. Scanning electron microscopy images revealed that the inhibitors formed protective film on mild steel surface. The results of quantum chemical calculations and Monte Carlo simulations agree with experimental observations.",

keywords = "Corrosion inhibition, DFT, Ionic liquids, Mild steel, Monte Carlo simulation",

author = "Y. Sasikumar and Adekunle, \{A. S.\} and Olasunkanmi, \{L. O.\} and I. Bahadur and R. Baskar and Kabanda, \{M. M.\} and Obot, \{I. B.\} and Ebenso, \{E. E.\}",

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Sasikumar, Y, Adekunle, AS, Olasunkanmi, LO, Bahadur, I, Baskar, R, Kabanda, MM, Obot, IB & Ebenso, EE 2015, 'Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium', Journal of Molecular Liquids, vol. 211, pp. 105-118. https://doi.org/10.1016/j.molliq.2015.06.052

Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium. / Sasikumar, Y.; Adekunle, A. S.; Olasunkanmi, L. O. et al.
In: Journal of Molecular Liquids, Vol. 211, 11.07.2015, p. 105-118.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium

AU - Sasikumar, Y.

AU - Adekunle, A. S.

AU - Olasunkanmi, L. O.

AU - Bahadur, I.

AU - Baskar, R.

AU - Kabanda, M. M.

AU - Obot, I. B.

AU - Ebenso, E. E.

PY - 2015/7/11

Y1 - 2015/7/11

N2 - The inhibition of mild steel corrosion in 1 M HCl solution by some imidazolium-based ionic liquids (ILs), namely 1-ethyl-3-methylimidazolium tetrafluoroborate [EMIM]+[BF4]-, 1-butyl-2,3-dimethylimidazolium tetrafluoroborate [BDMIM]+[BF4]- and 1-decyl-3-methylimidazolium tetrafluoroborate [C10MIM]+[BF4]- was investigated using experimental and theoretical techniques. All the studied ILs showed appreciable inhibition efficiencies. Polarization measurements showed that the studied compounds are mixed-type inhibitors and the results obeyed Langmuir adsorption isotherm. Spectroscopic studies confirmed chemical interactions between mild steel and the ILs. Scanning electron microscopy images revealed that the inhibitors formed protective film on mild steel surface. The results of quantum chemical calculations and Monte Carlo simulations agree with experimental observations.

AB - The inhibition of mild steel corrosion in 1 M HCl solution by some imidazolium-based ionic liquids (ILs), namely 1-ethyl-3-methylimidazolium tetrafluoroborate [EMIM]+[BF4]-, 1-butyl-2,3-dimethylimidazolium tetrafluoroborate [BDMIM]+[BF4]- and 1-decyl-3-methylimidazolium tetrafluoroborate [C10MIM]+[BF4]- was investigated using experimental and theoretical techniques. All the studied ILs showed appreciable inhibition efficiencies. Polarization measurements showed that the studied compounds are mixed-type inhibitors and the results obeyed Langmuir adsorption isotherm. Spectroscopic studies confirmed chemical interactions between mild steel and the ILs. Scanning electron microscopy images revealed that the inhibitors formed protective film on mild steel surface. The results of quantum chemical calculations and Monte Carlo simulations agree with experimental observations.

KW - Corrosion inhibition

KW - DFT

KW - Ionic liquids

KW - Mild steel

KW - Monte Carlo simulation

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JF - Journal of Molecular Liquids

ER -

Sasikumar Y, Adekunle AS, Olasunkanmi LO, Bahadur I, Baskar R, Kabanda MM et al. Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium. Journal of Molecular Liquids. 2015 Jul 11;211:105-118. doi: 10.1016/j.molliq.2015.06.052

Experimental, quantum chemical and Monte Carlo simulation studies on the corrosion inhibition of some alkyl imidazolium ionic liquids containing tetrafluoroborate anion on mild steel in acidic medium

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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