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 …

An overview of computational and theoretical studies on analyzing adsorption performance of phytochemicals as metal corrosion inhibitors

S Donkor, Z Song, L Jiang, H Chu - Journal of Molecular Liquids, 2022 - Elsevier
The most significant component of metallic corrosion control in aqueous conditions is
examining the adsorption mechanisms of inhibitor molecules at the metal-electrolyte …

An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals

NIN Haris, S Sobri, YA Yusof, NK Kassim - Metals, 2020 - mdpi.com
Molecular dynamics (MD) simulation is a powerful tool to study the molecular level working
mechanism of corrosion inhibitors in mitigating corrosion. In the past decades, MD …

Novel water-soluble organoselenocyanates and symmetrical diselenides tethered N-succinanilate and N-maleanilate as corrosion inhibitors for reinforced steel in the …

HM Abd El-Lateef, MM Khalaf, M Gouda… - … and Building Materials, 2023 - Elsevier
The anti-corrosive accomplishment of novel water-soluble organoselenocyanates and
symmetrical diselenides tethered N-succinanilate and N-maleanilate was evaluated for …

Convolvulus microphyllus Extract as a Green, Effective, and Affordable Corrosion Inhibitor: Theoretical Calculations and Experimental Studies

R Haldhar, R Vanaraj, O Dagdag, A Berisha, SC Kim - Coatings, 2023 - mdpi.com
This study demonstrates the ability of Convolvulus microphyllus extract to prevent low-
carbon steel corrosion (LCS) by varying inhibitor concentration. The effectiveness of the …

Novel organoselenium-based N-mealanilic acids as efficacious corrosion inhibitors for 6061 aluminum alloy in molar HCl: In-silico modeling, electrochemical, and …

HM Abd El-Lateef, S Shaaban, K Shalabi… - Journal of the Taiwan …, 2022 - Elsevier
Background Despite the exciting activities of organoselenium compounds, their
anticorrosive efficiency was scarcely valued in the literature. Herein, two novel …

Assessment of new imidazol derivatives and investigation of their corrosion-reducing characteristics for carbon steel in HCl acid solution

A Fatah, N Timoudan, M Rbaa, F Benhiba, R Hsissou… - Coatings, 2023 - mdpi.com
This study assessed the corrosion inhibitory and adsorption properties of two imidazol
derivatives, namely 5-((2, 4, 5-triphenyl-1H-imidazol-1-yl) methyl) quinolin-8-ol (TIMQ) and 5 …

The use of Robinia pseudoacacia L fruit extract as a green corrosion inhibitor in the protection of copper-based objects

V Pourzarghan, B Fazeli-Nasab - Heritage Science, 2021 - Springer
The most important inhibitors used in bronze disease are BTA and AMT. While these
inhibitors control corrosion, they are toxic and cancerous. In this study, the acacia fruit extract …

Facile Synthesis and Characterization of CeO2-Nanoparticle-Loaded Carboxymethyl Cellulose as Efficient Protective Films for Mild Steel: A Comparative Study of …

M Gouda, MM Khalaf, MAA Al-Shuaibi, IMA Mohamed… - Polymers, 2022 - mdpi.com
Corrosion is considered to be the most severe problem facing alloys and metals, one that
causes potentially dangerous industrial issues such as the deterioration of buildings and …

Computational, kinetic, and electrochemical studies of polyaniline functionalized ZnO and ZnO-SiO2 nanoparticles as corrosion protection films on carbon steel in …

MA Al-Masoud, MM Khalaf, IMA Mohamed… - Journal of Industrial and …, 2022 - Elsevier
Two novel nanocomposites based on polyaniline functionalized ZnO and ZnO-SiO 2
nanoparticles (ZnO@ PANi and ZnSiO@ PANi) were synthesized, characterized, and …