Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: a review

C Verma, H Lgaz, DK Verma, EE Ebenso… - Journal of Molecular …, 2018 - Elsevier
The study of adsorption mechanism of corrosion inhibitors at the metal and electrolyte
interfaces is the most important aspect of metallic corrosion inhibition in aqueous media …

Heterocyclic biomolecules as green corrosion inhibitors

MA Quraishi, DS Chauhan, VS Saji - Journal of Molecular Liquids, 2021 - Elsevier
Bioinspired heterocyclic organic molecules have high significance as potential substitutes to
the existing inhibitor chemistries, which are considered toxic and costly. Here, we provided a …

Effect of stereochemical conformation into the corrosion inhibitive behaviour of double azomethine based Schiff bases on mild steel surface in 1 mol L− 1 HCl medium …

M Murmu, SK Saha, NC Murmu, P Banerjee - Corrosion Science, 2019 - Elsevier
Two hitherto unexplored double condensed Schiff bases, namely, 4-(4-((Pyridin-2-yl)
methyleneamino) phenoxy)-N-((pyridin-2-yl) methylene) benzenamine (PMB) and 4-(4-(4 …

Insight into the corrosion inhibition of novel macromolecular epoxy resin as highly efficient inhibitor for carbon steel in acidic mediums: Synthesis, characterization …

R Hsissou, S Abbout, F Benhiba, R Seghiri… - Journal of Molecular …, 2021 - Elsevier
The present work aimed to investigate the corrosion behaviour of carbon steel (CS) in
hydrochloric acid and sulfuric acid solutions (1 M HCl and 0.5 MH 2 SO 4) in the presence of …

Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach

SK Saha, A Dutta, P Ghosh, D Sukul… - Physical Chemistry …, 2016 - pubs.rsc.org
In order to evaluate the effect of the functional group present in the ligand backbone towards
corrosion inhibition performances, three Schiff-base molecules namely,(E)-4-((2-(2, 4 …

Some quinoxalin-6-yl derivatives as corrosion inhibitors for mild steel in hydrochloric acid: experimental and theoretical studies

LO Olasunkanmi, IB Obot, MM Kabanda… - The Journal of …, 2015 - ACS Publications
The inhibition of mild steel corrosion in 1 M HCl by some quinoxalin-6-yl derivatives namely
1-[3-phenyl-5-quinoxalin-6-yl-4, 5-dihydropyrazol-1-yl] butan-1-one (PQDPB), 1-(3-phenyl-5 …

Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion …

SK Saha, P Ghosh, A Hens, NC Murmu… - Physica E: Low …, 2015 - Elsevier
Corrosion inhibition mechanism of two mercapto-quinoline Schiff bases, eg., 3-
((phenylimino) methyl) quinoline-2-thiol (PMQ) and 3-((5-methylthiazol-2-ylimino) methyl) …

Adsorption and corrosion inhibition effect of Schiff base molecules on the mild steel surface in 1 M HCl medium: a combined experimental and theoretical approach

SK Saha, A Dutta, P Ghosh, D Sukul… - Physical Chemistry …, 2015 - pubs.rsc.org
Corrosion inhibition performance of 2-(2-hydroxybenzylideneamino) phenol (L1), 2-(5-
chloro-2-hydroxybenzylideneamino) phenol (L2) and 2-(2-hydroxy-5-nitrobenzylideneamino …

Electrochemical, theoretical, and surface morphological studies of corrosion inhibition effect of green naphthyridine derivatives on mild steel in hydrochloric acid

P Singh, EE Ebenso, LO Olasunkanmi… - The Journal of …, 2016 - ACS Publications
The corrosion inhibition efficiencies of three novel naphthyridines namely, 5-amino-9-
hydroxy-2-phenylchromeno [4, 3, 2-de][1, 6] naphthyridine-4-carbonitrile (N-1), 5-amino-9 …

Evaluating electronic structure of quinazolinone and pyrimidinone molecules for its corrosion inhibition effectiveness on target specific mild steel in the acidic medium …

SK Saha, M Murmu, NC Murmu, P Banerjee - Journal of Molecular Liquids, 2016 - Elsevier
The quantum chemical calculations, based on density functional theory, have been
implemented to explore the corrosion inhibition mechanism and the corresponding inhibition …