Evaluating novel piperazine derivatives as aluminum corrosion inhibitor: a computational study DOI
P. S. Desai,

R. T. Vashi

Anti-Corrosion Methods and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 20, 2024

Purpose The aim of this study is to evaluate the corrosion inhibitory properties three piperazine derivatives – Ethyl 5-(piperazine-1-yl) benzofuran-2-carboxylate (EPBC), 5-[4–(1-tert-butoxyethenyl) piperazin-1-yl]-1-benzofuran-2-carboxamide (BBPC) and Tert-butyl-4–(2-(ethoxycarbonyl)benzofuran-5-yl)-piperazine-1-carboxylate (TBPC) on Al surfaces in presence hydrochloric acid (HCl). research uses density functional theory (DFT) molecular dynamics simulations explore effectiveness these as inhibitors understand their adsorption behavior at level. Design/methodology/approach This a computational approach using DFT various levels (B3LYP/6–31+G(d,p), B3LYP/6–311+G(d,p), WB97XD/DGDZVP) calculate essential quantum chemical parameters such energy gap (ΔE), ionization (I), absolute electronegativity ( χ ), electron affinity (E), dipole moment (µ), softness (s), fraction transferred (ΔN) hardness η ). Fukui function local indices are used assess sites for electrophilic nucleophilic attacks inhibitors. Molecular performed analyze (110) surface locator method. Theoretical methods like provide parameters, explaining inhibitor reactivity, whereas simulate (110), both supporting correlating with experimental inhibition efficiency trends. Findings demonstrates that all exhibit strong surface, high energies, good solubility low toxicity, making them effective acidic environments. Among three, TBPC showed superior performance, particularly HCl, due its optimal electronic stable (1 1 0) surface. Originality/value contributes field by combining calculations dynamic potential comprehensively. work advances understanding mechanisms organic metal offers detailed analysis.

Language: Английский

Investigating the corrosion inhibition of aluminium by diamine derivatives in hydrochloric acid: a multi-technique approach DOI
Krishna Prajapati, P. S. Desai,

R. T. Vashi

et al.

Chemical Papers, Journal Year: 2024, Volume and Issue: 78(14), P. 7999 - 8018

Published: Aug. 16, 2024

Language: Английский

Citations

5
Research Progress of Intelligent Anti‐Corrosion Coatings and Their Healing Agents DOI Open Access

Sudan Liu,

Changyong Zhao,

Hualiang Huang

et al.

Advanced Materials Technologies, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 6, 2025

Abstract Metals are prone to corrosion, so the development of efficient intelligent protective coatings has become a major demand. In recent years, researchers have made significant progress in anti‐corrosion field. Intelligent can precisely release required healing agents or change solid–liquid phase transition response external stimuli, such as pH, temperature, and redox, achieving anti‐corrosion. This review summarized classifications coatings, discussed triggering mechanisms explored corrosion inhibitors for aiming provide reference further development.

Language: Английский

Citations

0
Thorough examination of Polygonum aviculare L. plant leaf extract as a green corrosion inhibitor for mild steel in 1M HCl: Synthesis, characterization, observations from surface analysis, experimental and DFT studies DOI
Alparslan Kartal, Reşit Yıldız, Ali Döner

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114241 - 114241

Published: March 1, 2025

Language: Английский

Citations

0
Study on Polydopamine‐Densified Waterborne Polyurethane Coatings and Their Corrosion Protection Performance on Al Alloy 3003 DOI Open Access
Bing Lei, Yao Yao,

T. Zhang

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(13)

Published: March 30, 2025

Abstract Al alloys are widely used, primarily due to their excellent electrical conductivity, thermal formability, and weldability. However, corrosion issues have limited further development. Organic coatings an important means of protection, yet as environmental awareness grows, waterborne anticorrosion (e.g., polyurethanes) gradually replacing traditional organic coatings. Compared with solvent‐based coatings, however, still face shortcomings in protective performance require modification. This study used polydopamine (PDA) modify a polyurethane (WPU) coating. Samples were immersed 3.5 wt.% NaCl solution, the properties before after modification evaluated by electrochemical impedance spectroscopy (EIS). After 30 days immersion NaCl, maximum |Z| 0.01 Hz PDA‐modified WPU was more than 8.0 × 10 5 Ω∙cm 2 , which is significantly higher 1.0 for unmodified WPU. Various characterization techniques demonstrated that PDA successfully addressed defects coating, improving its overall density. densification effectively slowed diffusion chloride ions other corrosive species, thereby enhancing coating's anti‐corrosion performance. work introduces new strategy enriches protection methods aluminum alloys.

Language: Английский

Citations

0
Amino acid-derived compounds as effective corrosion inhibitors for mild steel in hydrochloric acid: gravimetric, electrochemical and computational studies DOI

Ankita Agarwal,

A. Suresh Kumar,

Tarun Kanti Sarkar

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 112490 - 112490

Published: April 1, 2025

Language: Английский

Citations

0
Aloysia triphylla plant extract as an eco-friendly corrosion inhibitor for API 5 L X42 steel in hydrochloric acid medium: A combined experimental and DFT study DOI
Atmane Djermoune, Radouane Maizia,

Moussa Zahzouh

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: unknown, P. 136068 - 136068

Published: Dec. 1, 2024

Language: Английский

Citations

3
Caesalpinia crista seed is used as an eco-friendly inhibitor to prevent the corrosion of aluminium in hydrochloric acid solutions DOI Creative Commons

K.C. Desai,

P. S. Desai,

Adarsh Patel

et al.

Chemistry of Inorganic Materials, Journal Year: 2024, Volume and Issue: unknown, P. 100067 - 100067

Published: Sept. 1, 2024

Language: Английский

Citations

1
Comprehensive Study on the Corrosion Inhibition of Aluminum in HCl by N1, N1'-(Ethane-1,2-diyl)di(ethane-1,2-diamine): Experimental and Theoretical Approaches DOI Creative Commons
Krishna Prajapati, P. S. Desai, Bhumika B. Parmar

et al.

Results in Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 17, P. 100347 - 100347

Published: Oct. 1, 2024

Language: Английский

Citations

1
Evaluating novel piperazine derivatives as aluminum corrosion inhibitor: a computational study DOI
P. S. Desai,

R. T. Vashi

Anti-Corrosion Methods and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 20, 2024

Purpose The aim of this study is to evaluate the corrosion inhibitory properties three piperazine derivatives – Ethyl 5-(piperazine-1-yl) benzofuran-2-carboxylate (EPBC), 5-[4–(1-tert-butoxyethenyl) piperazin-1-yl]-1-benzofuran-2-carboxamide (BBPC) and Tert-butyl-4–(2-(ethoxycarbonyl)benzofuran-5-yl)-piperazine-1-carboxylate (TBPC) on Al surfaces in presence hydrochloric acid (HCl). research uses density functional theory (DFT) molecular dynamics simulations explore effectiveness these as inhibitors understand their adsorption behavior at level. Design/methodology/approach This a computational approach using DFT various levels (B3LYP/6–31+G(d,p), B3LYP/6–311+G(d,p), WB97XD/DGDZVP) calculate essential quantum chemical parameters such energy gap (ΔE), ionization (I), absolute electronegativity ( χ ), electron affinity (E), dipole moment (µ), softness (s), fraction transferred (ΔN) hardness η ). Fukui function local indices are used assess sites for electrophilic nucleophilic attacks inhibitors. Molecular performed analyze (110) surface locator method. Theoretical methods like provide parameters, explaining inhibitor reactivity, whereas simulate (110), both supporting correlating with experimental inhibition efficiency trends. Findings demonstrates that all exhibit strong surface, high energies, good solubility low toxicity, making them effective acidic environments. Among three, TBPC showed superior performance, particularly HCl, due its optimal electronic stable (1 1 0) surface. Originality/value contributes field by combining calculations dynamic potential comprehensively. work advances understanding mechanisms organic metal offers detailed analysis.

Language: Английский

Citations

0