Molecular modeling applied to corrosion inhibition: a critical review

JM Castillo-Robles, E de Freitas Martins… - npj Materials …, 2024 - nature.com
In the last few years, organic corrosion inhibitors have been used as a green alternative to
toxic inorganic compounds to prevent corrosion in materials. Nonetheless, the fundamental …

A critical review of coordination chemistry of pyrimidine and pyridazine compounds: Bonding, chelation and corrosion inhibition

TW Quadri, ED Akpan, SE Elugoke, O Dagdag… - Coordination Chemistry …, 2025 - Elsevier
Metallic deterioration remains a formidable challenge in numerous industrial sectors,
necessitating the continuous, intense search for effective, sustainable and non-toxic …

Experimental, DFT and MC simulation analysis of Vicia Sativa weed aerial extract as sustainable and eco-benign corrosion inhibitor for mild steel in acidic …

A Thakur, S Kaya, AS Abousalem, A Kumar - Sustainable Chemistry and …, 2022 - Elsevier
In the current investigation, the corrosion inhibition efficacy of a weed, Vicia Sativa has been
investigated on the mild steel corrosion in 0.5 M HCl using weight-loss (WL) method …

Insights into the newly synthesized N-doped carbon dots for Q235 steel corrosion retardation in acidizing media: A detailed multidimensional study

M Zhu, L Guo, Z He, R Marzouki, R Zhang… - Journal of Colloid and …, 2022 - Elsevier
N-doped carbon quantum dots (NCQDs) were synthesized by a hydrothermal method using
folic acid and o-phenylenediamine as precursors. The inhibition behaviour of the NCQDs on …

[HTML][HTML] Computational insights into quinoxaline-based corrosion inhibitors of steel in HCl: Quantum chemical analysis and QSPR-ANN studies

TW Quadri, LO Olasunkanmi, OE Fayemi… - Arabian Journal of …, 2022 - Elsevier
The inhibition of mild steel deterioration via organic substances has become popular
nowadays. Among the myriads of organic substances applied as potential inhibitors …

Development of QSAR-based (MLR/ANN) predictive models for effective design of pyridazine corrosion inhibitors

TW Quadri, LO Olasunkanmi, ED Akpan… - Materials Today …, 2022 - Elsevier
Twenty pyridazine derivatives with previously reported experimental data were utilized to
develop predictive models for the anticorrosion abilities of pyridazine-based compounds …

Multilayer perceptron neural network-based QSAR models for the assessment and prediction of corrosion inhibition performances of ionic liquids

TW Quadri, LO Olasunkanmi, OE Fayemi… - Computational Materials …, 2022 - Elsevier
The present study reports the quantum chemical studies and quantitative structure activity
relationship (QSAR) modeling of thirty ionic liquids utilized as chemical additives to repress …

Performance-inhibitory action of an imidazo-pyridine derivative on the corrosion of steel in 1.0 M HCl: experimental and theoretical studies

N Idlahoussaine, M Lasri, W Daoudi… - Colloids and Surfaces A …, 2024 - Elsevier
This study investigates the protection performance of a novel developed imidazo-pyridine
derivative, ie,(E)-N-(7-methyl-2-phenylimidazo [1, 2-a] pyridin-3-yl)-1-(3-nitrophenyl) …

High-efficiency corrosion inhibitor of biomass-derived high-yield carbon quantum dots for Q235 carbon steel in 1 M HCl solution

L Dong, Y Ma, X **, L Feng, H Zhu, Z Hu, X Ma - ACS omega, 2023 - ACS Publications
Eco-friendly self-doped carbon quantum dots (ZCQDs) with excellent corrosion inhibition
ability were prepared via solid-phase pyrolysis only using Zanthoxylum bungeanum leaves …

Efficient corrosion inhibition by sugarcane purple rind extract for carbon steel in HCl solution: mechanism analyses by experimental and in silico insights

S Meng, Z Liu, X Zhao, B Fan, H Liu, M Guo, H Hao - RSC advances, 2021 - pubs.rsc.org
Sugarcane purple rind ethanolic extract (SPRE) was evaluated as an efficient corrosion
inhibitor for carbon steel (C-steel) in 1 M HCl solution. Dynamic weight loss …