Issue 8, 2019

Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution

Abstract

A new epoxy monomer, namely, tetraglycidyl-1,2-aminobenzamide (ER), was synthesized by condensation of the amines with epichlorohydrin in a basic medium. The obtained epoxy monomer was characterized by FT-IR and 1H NMR spectroscopy. Rheological properties of this monomer were determined using an advanced rheometer. Subsequently, the synthesized ER monomer was investigated as corrosion inhibitor for carbon steel in 1 M HCl solution. The adsorption properties of ER were analyzed by electrochemical, surface investigation and theoretical computational studies using DFT and molecular dynamics (MD). Results showed a high dependence of the viscosity of ER on temperature and concentration, and also, that ER has better inhibition performance. A good agreement between the results derived from computational (MD and DFT) and experimental methods was observed. The thermodynamic parameters, along with the kinetic parameters, showed that the adsorption of ER molecules onto carbon steel surface obeyed the Langmuir isotherm model, and the adsorption at metal–electrolyte interfaces involved both chemical and physical adsorption, but predominantly chemisorption mechanism.

Graphical abstract: Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution

Supplementary files

Article information

Article type
Paper
Submitted
16 11 2018
Accepted
23 1 2019
First published
05 2 2019
This article is Open Access
Creative Commons BY license

RSC Adv., 2019,9, 4454-4462

Rheological, electrochemical, surface, DFT and molecular dynamics simulation studies on the anticorrosive properties of new epoxy monomer compound for steel in 1 M HCl solution

O. Dagdag, A. El Harfi, O. Cherkaoui, Z. Safi, N. Wazzan, L. Guo, E. D. Akpan, C. Verma, E. E. Ebenso and R. T. T. Jalgham, RSC Adv., 2019, 9, 4454 DOI: 10.1039/C8RA09446B

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