Experimental and computational studies of furan derivatives in corrosion inhibition of mild steel

Corrosion of metals causes huge losses in resources and industrial equipment especially when they are exposed to acidic medium. One of the most practical methods to control the corrosion of a metal is the use of heterocyclic organic compounds as corrosion inhibitors. A large number of organic compou...

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Main Author:	Al-Fakih, Abdo Mohammed Ali
Format:	Thesis
Language:	English
Published:	2017
Subjects:	TP Chemical technology
Online Access:	http://eprints.utm.my/id/eprint/79201/1/AbdoMohammedAliPFChE2017.pdf
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spelling	my-utm-ep.792012018-10-14T08:37:27Z Experimental and computational studies of furan derivatives in corrosion inhibition of mild steel 2017 Al-Fakih, Abdo Mohammed Ali TP Chemical technology Corrosion of metals causes huge losses in resources and industrial equipment especially when they are exposed to acidic medium. One of the most practical methods to control the corrosion of a metal is the use of heterocyclic organic compounds as corrosion inhibitors. A large number of organic compounds have been investigated as corrosion inhibitors; however, only few furan derivatives have been studied. In this study, eighteen furan derivatives were investigated as corrosion inhibitors for mild steel in hydrochloric acid. Furan derivatives were chosen as promising corrosion inhibitors based on their heterocyclic structures. The inhibition performance and corrosion process were studied using several techniques, namely potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), weight loss, adsorption isotherms, field emission scanning electron microscopy (FESEM), and X-ray photoelectron spectroscopy (XPS). The results showed the ability of furan derivatives to inhibit corrosion of mild steel in acidic solution and some of them showed high inhibition efficiencies of up to 96%. In addition, quantum chemical calculations using density functional theory (DFT) were used to evaluate inhibition performances of selected inhibitors and investigate active sites on the inhibitor molecule. The results showed the ability of DFT to explain the inhibition performances and assign the active sites of the inhibitors. Furthermore, several quantitative structure–activity relationship (QSAR) procedures were applied such as genetic algorithm-partial least square (GA-PLS), interval-PLS (IPLS), penalized multiple linear regression (PMLR) using ridge, LASSO and elastic net and sparse multiple linear regression (SMLR). The results showed that PMLR based on LASSO and elastic net, and SMLR based on elastic net were useful for the regression of the inhibition efficiencies. In conclusion, the quantum calculations and QSAR procedures complement the experimental investigations and interpret experimental results. 2017 Thesis http://eprints.utm.my/id/eprint/79201/ http://eprints.utm.my/id/eprint/79201/1/AbdoMohammedAliPFChE2017.pdf application/pdf en public phd doctoral Universiti Teknologi Malaysia, Faculty of Chemical Engineering Faculty of Chemical & Energy Engineering
institution	Universiti Teknologi Malaysia
collection	UTM Institutional Repository
language	English
topic	TP Chemical technology
spellingShingle	TP Chemical technology Al-Fakih, Abdo Mohammed Ali Experimental and computational studies of furan derivatives in corrosion inhibition of mild steel
description	Corrosion of metals causes huge losses in resources and industrial equipment especially when they are exposed to acidic medium. One of the most practical methods to control the corrosion of a metal is the use of heterocyclic organic compounds as corrosion inhibitors. A large number of organic compounds have been investigated as corrosion inhibitors; however, only few furan derivatives have been studied. In this study, eighteen furan derivatives were investigated as corrosion inhibitors for mild steel in hydrochloric acid. Furan derivatives were chosen as promising corrosion inhibitors based on their heterocyclic structures. The inhibition performance and corrosion process were studied using several techniques, namely potentiodynamic polarization, electrochemical impedance spectroscopy (EIS), weight loss, adsorption isotherms, field emission scanning electron microscopy (FESEM), and X-ray photoelectron spectroscopy (XPS). The results showed the ability of furan derivatives to inhibit corrosion of mild steel in acidic solution and some of them showed high inhibition efficiencies of up to 96%. In addition, quantum chemical calculations using density functional theory (DFT) were used to evaluate inhibition performances of selected inhibitors and investigate active sites on the inhibitor molecule. The results showed the ability of DFT to explain the inhibition performances and assign the active sites of the inhibitors. Furthermore, several quantitative structure–activity relationship (QSAR) procedures were applied such as genetic algorithm-partial least square (GA-PLS), interval-PLS (IPLS), penalized multiple linear regression (PMLR) using ridge, LASSO and elastic net and sparse multiple linear regression (SMLR). The results showed that PMLR based on LASSO and elastic net, and SMLR based on elastic net were useful for the regression of the inhibition efficiencies. In conclusion, the quantum calculations and QSAR procedures complement the experimental investigations and interpret experimental results.
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Al-Fakih, Abdo Mohammed Ali
author_facet	Al-Fakih, Abdo Mohammed Ali
author_sort	Al-Fakih, Abdo Mohammed Ali
title	Experimental and computational studies of furan derivatives in corrosion inhibition of mild steel
title_short	Experimental and computational studies of furan derivatives in corrosion inhibition of mild steel
title_full	Experimental and computational studies of furan derivatives in corrosion inhibition of mild steel
title_fullStr	Experimental and computational studies of furan derivatives in corrosion inhibition of mild steel
title_full_unstemmed	Experimental and computational studies of furan derivatives in corrosion inhibition of mild steel
title_sort	experimental and computational studies of furan derivatives in corrosion inhibition of mild steel
granting_institution	Universiti Teknologi Malaysia, Faculty of Chemical Engineering
granting_department	Faculty of Chemical & Energy Engineering
publishDate	2017
url	http://eprints.utm.my/id/eprint/79201/1/AbdoMohammedAliPFChE2017.pdf
_version_	1747818170947731456

Experimental and computational studies of furan derivatives in corrosion inhibition of mild steel

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