The use of quantum chemical methods in corrosion inhibitor studies

G Gece - Corrosion science, 2008 - Elsevier
Quantum chemical methods are particularly significant in the study of electrochemistry and
provide researchers with a relatively quick way of studying the structure and behaviour of …

[HTML][HTML] Advances in synthetic approach to and antifungal activity of triazoles

K Shalini, N Kumar, S Drabu… - Beilstein journal of …, 2011 - beilstein-journals.org
Several five membered ring systems, eg, triazole, oxadiazole dithiazole and thiadiazole with
three heteroatoms at symmetrical or asymmetrical positions have been studied because of …

[HTML][HTML] Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding

A Kokalj - Corrosion Science, 2021 - Elsevier
Molecular modeling of corrosion inhibitors has gained momentum in the last decade. This
paper describes various approaches, starting with the so-called MEPTIC (Molecular …

Experimental and theoretical (DFT&MC) studies for the adsorption of the synthesized Gemini cationic surfactant based on hydrazide moiety as X-65 steel acid …

NM El Basiony, EE Badr, SA Baker, AS El-Tabei - Applied Surface Science, 2021 - Elsevier
We synthesized new cationic Gemini surfactant (GI-surfactant) namely; N, N′-((ethane-1, 2-
diylbis (oxy)) bis (2-oxoethane-2, 1-diyl)) bis (N, N-dimethyl-4-((E)-(2-((E)-octadec-9-enoyl) …

Empirical and quantum chemical studies on the corrosion inhibition performance of some novel synthesized cationic gemini surfactants on carbon steel pipelines in …

HM Abd El-Lateef, MA Abo-Riya, AH Tantawy - Corrosion Science, 2016 - Elsevier
Three novel cationic gemini surfactants were synthesized and their effect on the corrosion of
carbon steel in 15% HCl solution was investigated using weight loss, electrochemical …

Experimental and theoretical investigation of organic compounds as inhibitors for mild steel corrosion in sulfuric acid medium

MJ Bahrami, SMA Hosseini, P Pilvar - Corrosion science, 2010 - Elsevier
Three synthesized organic compounds were tested as corrosion inhibitors for mild steel in
sulfuric acid medium by potentiostatic polarization, FTIR spectroscopy and SEM techniques …

Quantum chemical study of some cyclic nitrogen compounds as corrosion inhibitors of steel in NaCl media

G Gece, S Bilgiç - Corrosion Science, 2009 - Elsevier
Corrosion inhibition efficiencies of 3-amino-1, 2, 4-triazole (3-ATA), 2-amino-1, 3, 4-
thiadiazole (2-ATDA), 5-(p-tolyl)-1, 3, 4-triazole (TTA), 3-amino-5-methylmercapto-1, 2, 4 …

[HTML][HTML] Corrosion inhibition effect of 2-N-phenylamino-5-(3-phenyl-3-oxo-1-propyl)-1, 3, 4-oxadiazole on mild steel in 1 M hydrochloric acid medium: Insight from …

A Alamiery - Materials Science for Energy Technologies, 2021 - Elsevier
Mild steel corrosion caused by exposure to the hydrochloric acid solution is a major problem
affecting a wide range of industries. Iraq is an oil-producing country, and erosion is …

Computational and experimental elucidation of the boosted stability and antibacterial activity of ZIF-67 upon optimized encapsulation with polyoxometalates

AM Mohamed, WA Abbas, GE Khedr, W Abass… - Scientific Reports, 2022 - nature.com
Water microbial purification is one of the hottest topics that threats human morbidity and
mortality. It is indispensable to purify water using antimicrobial agents combined with several …

The synergistic inhibitive effect and some quantum chemical parameters of 2, 3-diaminonaphthalene and iodide ions on the hydrochloric acid corrosion of aluminium

IB Obot, NO Obi-Egbedi, SA Umoren - Corrosion Science, 2009 - Elsevier
The effect of iodide ions on the inhibitive performance of 2, 3-diaminonaphthalene (2, 3-
DAN) in 1M HCl for aluminium corrosion has been studied using hydrogen evolution …