Synthesis and corrosion inhibition evaluation of a new schiff base hydrazone for mild steel corrosion in HCl medium: electrochemical, DFT, and molecular dynamics simulations studies

Maryam Chafiq, Abdelkarim Chaouiki, Hassane Lgaz, Rachid Salghi, Santosh L. Gaonkar, K. Subrahmanya Bhat, Riadh Marzouki, Ismat H. Ali, Mohammad I. Khan, Hiroki Shimizu, Ill Min Chung

Research output: Contribution to journalArticle

Abstract

The development of cost-effective, sustainable, eco-friendly and efficient compounds is a renovated science and a demanding assignment for today’s chemists and technology specialists. In this context, the anticorrosion effect of a new Schiff base hydrazone, namely (E)-2-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzylidiene)hydrazine-1-carboxamide (MPAH) against the mild steel (MS) surface in 1.0 M HCl has been analyzed utilizing experimental methods, thermodynamic characterizations, and computational studies. MPAH has proven to be an effective inhibitor in 1.0 M HCl solution. Its inhibition performance improved by raising the concentration of the compound to an optimal concentration of 5 × 10−3 M, and 97% efficiency was achieved at 303 K. Inhibitor adsorption on the MS has been explicated with both physical and chemical interactions. The adsorption was in accordance with the isotherm of Langmuir. The impact of MPAH on the surface of MS had been confirmed utilizing SEM/EDX, electrochemical impedance spectroscopy (EIS), gravimetric measurements (WL), and potentiodynamic polarization (PDP). The adsorption of the studied compound on the MS surface has also been investigated by DFT and the molecular dynamics (MD) simulations.

Original languageEnglish
JournalJournal of Adhesion Science and Technology
DOIs
Publication statusAccepted/In press - 01-01-2019

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Hydrazones
Steel corrosion
hydrazones
Schiff Bases
Discrete Fourier transforms
imines
Carbon steel
Molecular dynamics
corrosion
steels
Corrosion
molecular dynamics
hydrazine
evaluation
Computer simulation
synthesis
Adsorption
inhibitors
adsorption
simulation

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Mechanics of Materials
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

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title = "Synthesis and corrosion inhibition evaluation of a new schiff base hydrazone for mild steel corrosion in HCl medium: electrochemical, DFT, and molecular dynamics simulations studies",
abstract = "The development of cost-effective, sustainable, eco-friendly and efficient compounds is a renovated science and a demanding assignment for today’s chemists and technology specialists. In this context, the anticorrosion effect of a new Schiff base hydrazone, namely (E)-2-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzylidiene)hydrazine-1-carboxamide (MPAH) against the mild steel (MS) surface in 1.0 M HCl has been analyzed utilizing experimental methods, thermodynamic characterizations, and computational studies. MPAH has proven to be an effective inhibitor in 1.0 M HCl solution. Its inhibition performance improved by raising the concentration of the compound to an optimal concentration of 5 × 10−3 M, and 97{\%} efficiency was achieved at 303 K. Inhibitor adsorption on the MS has been explicated with both physical and chemical interactions. The adsorption was in accordance with the isotherm of Langmuir. The impact of MPAH on the surface of MS had been confirmed utilizing SEM/EDX, electrochemical impedance spectroscopy (EIS), gravimetric measurements (WL), and potentiodynamic polarization (PDP). The adsorption of the studied compound on the MS surface has also been investigated by DFT and the molecular dynamics (MD) simulations.",
author = "Maryam Chafiq and Abdelkarim Chaouiki and Hassane Lgaz and Rachid Salghi and Gaonkar, {Santosh L.} and Bhat, {K. Subrahmanya} and Riadh Marzouki and Ali, {Ismat H.} and Khan, {Mohammad I.} and Hiroki Shimizu and Chung, {Ill Min}",
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Synthesis and corrosion inhibition evaluation of a new schiff base hydrazone for mild steel corrosion in HCl medium : electrochemical, DFT, and molecular dynamics simulations studies. / Chafiq, Maryam; Chaouiki, Abdelkarim; Lgaz, Hassane; Salghi, Rachid; Gaonkar, Santosh L.; Bhat, K. Subrahmanya; Marzouki, Riadh; Ali, Ismat H.; Khan, Mohammad I.; Shimizu, Hiroki; Chung, Ill Min.

In: Journal of Adhesion Science and Technology, 01.01.2019.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Synthesis and corrosion inhibition evaluation of a new schiff base hydrazone for mild steel corrosion in HCl medium

T2 - electrochemical, DFT, and molecular dynamics simulations studies

AU - Chafiq, Maryam

AU - Chaouiki, Abdelkarim

AU - Lgaz, Hassane

AU - Salghi, Rachid

AU - Gaonkar, Santosh L.

AU - Bhat, K. Subrahmanya

AU - Marzouki, Riadh

AU - Ali, Ismat H.

AU - Khan, Mohammad I.

AU - Shimizu, Hiroki

AU - Chung, Ill Min

PY - 2019/1/1

Y1 - 2019/1/1

N2 - The development of cost-effective, sustainable, eco-friendly and efficient compounds is a renovated science and a demanding assignment for today’s chemists and technology specialists. In this context, the anticorrosion effect of a new Schiff base hydrazone, namely (E)-2-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzylidiene)hydrazine-1-carboxamide (MPAH) against the mild steel (MS) surface in 1.0 M HCl has been analyzed utilizing experimental methods, thermodynamic characterizations, and computational studies. MPAH has proven to be an effective inhibitor in 1.0 M HCl solution. Its inhibition performance improved by raising the concentration of the compound to an optimal concentration of 5 × 10−3 M, and 97% efficiency was achieved at 303 K. Inhibitor adsorption on the MS has been explicated with both physical and chemical interactions. The adsorption was in accordance with the isotherm of Langmuir. The impact of MPAH on the surface of MS had been confirmed utilizing SEM/EDX, electrochemical impedance spectroscopy (EIS), gravimetric measurements (WL), and potentiodynamic polarization (PDP). The adsorption of the studied compound on the MS surface has also been investigated by DFT and the molecular dynamics (MD) simulations.

AB - The development of cost-effective, sustainable, eco-friendly and efficient compounds is a renovated science and a demanding assignment for today’s chemists and technology specialists. In this context, the anticorrosion effect of a new Schiff base hydrazone, namely (E)-2-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)benzylidiene)hydrazine-1-carboxamide (MPAH) against the mild steel (MS) surface in 1.0 M HCl has been analyzed utilizing experimental methods, thermodynamic characterizations, and computational studies. MPAH has proven to be an effective inhibitor in 1.0 M HCl solution. Its inhibition performance improved by raising the concentration of the compound to an optimal concentration of 5 × 10−3 M, and 97% efficiency was achieved at 303 K. Inhibitor adsorption on the MS has been explicated with both physical and chemical interactions. The adsorption was in accordance with the isotherm of Langmuir. The impact of MPAH on the surface of MS had been confirmed utilizing SEM/EDX, electrochemical impedance spectroscopy (EIS), gravimetric measurements (WL), and potentiodynamic polarization (PDP). The adsorption of the studied compound on the MS surface has also been investigated by DFT and the molecular dynamics (MD) simulations.

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