Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights

Chopra, I and Ola, SK and Gopalakrishnan, S and Dhayal, V (2023) Tailoring epoxy coating with acetoxime derivative of zinc for advanced anticorrosive performance on mild steel: experimental and computational insights. In: Journal of Molecular Modeling, 29 (9).

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Abstract

Context: In this work, the corrosion inhibitive effect of acetoxime derivative of zinc chloride, (ZnCl2.2HON=C(CH3)2) (ZA), was investigated on mild steel in epoxy/polyamide coating. ZA was used to modify diglycidyl ether of bisphenol A (DGEBA) to yield novel anticorrosive coating (epoxy-ZA) with excellent barrier characteristic. The dispersal of ZA may lead to the formation of Zn�O�C and O�Zn�O linkages in the polymer framework which act as inorganic fillers producing a dense structure of hybrid coating. In electrochemical findings, electrochemical impedance spectroscopy (EIS) and Tafel polarization (TP) indicate higher protection efficiency for epoxy-ZA coatings (99.99 and 99.93 for EIS and TP, respectively) as compared to others. Using surface analysis and electrochemical data, it was concluded that an inhibition synergy was developed when ZA was taken instead of acetoxime or zinc chloride (ZC) alone in the coating formulation. Methods: Fourier transform infrared (FT-IR) was used to investigate epoxy interaction with zinc compounds and scanning electron microscopy (SEM) was used to investigate morphology of the samples. To reinforce the experimental results, reactivity of crosslinked epoxy and epoxy-ZA coatings with metallic surface was also explored using density functional theory (DFT) with basis set B3LYP/6-311G(d,p) and molecular dynamics (MD) methods by using Forcite module. Modification of epoxy with ZA enhances its interaction with steel surface in dry as well as in wet conditions as indicated by the adhesion energy calculated by MD simulations. © 2023, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Item Type:	Journal Article
Publication:	Journal of Molecular Modeling
Publisher:	Springer Science and Business Media Deutschland GmbH
Additional Information:	The copyright for this article belongs to the Springer Science and Business Media Deutschland GmbH.
Department/Centre:	Division of Mechanical Sciences > Aerospace Engineering(Formerly Aeronautical Engineering)
Date Deposited:	28 Oct 2023 10:58
Last Modified:	28 Oct 2023 10:58
URI:	https://eprints.iisc.ac.in/id/eprint/83128

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