Adsorption of Linuron by the chitosan-bentonite composite: Kinetic, thermodynamic, and theoretical studies DOI
Lama Rissouli, Mohamed Berradi,

Mohamed Chabbi

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115160 - 115160

Published: March 1, 2025

Language: Английский

Investigation of the anionic polyacrylamide as a potential adsorbent of crystal violet dye from aqueous solution: Equilibrium, kinetic, thermodynamic, DFT, MC and MD approaches DOI
Imane Lebkiri, Brahim Abbou, Rachid Hsissou

et al.

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 372, P. 121220 - 121220

Published: Jan. 6, 2023

Language: Английский

Citations

77
Performance of cross-linked chitosan-zeolite composite adsorbent for removal of Pb2+ ions from aqueous solutions: Experimental and Monte Carlo simulations studies DOI
Zeynep Mine Şenol,

Elif Elma,

Noureddine El Messaoudi

et al.

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 391, P. 123310 - 123310

Published: Oct. 11, 2023

Language: Английский

Citations

63
Preparation of Polyacrylamide Titanium Dioxide Hybrid Nanocomposite by Direct Polymerization and Its Applicability in Removing Crystal Violet from Aqueous Solution DOI
Dilek Şenol Arslan, Hüseyin Ertap, Zeynep Mine Şenol

et al.

Journal of Polymers and the Environment, Journal Year: 2023, Volume and Issue: 32(2), P. 573 - 587

Published: Aug. 2, 2023

Language: Английский

Citations

62
Monte Carlo, molecular dynamic, and experimental studies of the removal of malachite green using g-C3N4/ZnO/Chitosan nanocomposite in the presence of a deep eutectic solvent DOI
Ebru Kurtulbaş, Zeynep Ciğeroğlu, Selin Şahin

et al.

International Journal of Biological Macromolecules, Journal Year: 2024, Volume and Issue: 274, P. 133378 - 133378

Published: June 22, 2024

Language: Английский

Citations

48
An experimental and dual computational study using DFT and MD simulations to better understand the adsorption and corrosion-inhibiting properties of N-(3-(4-Methoxyphenyl) isoxazol-5-yl) methyl saccharin for C38 Steel in acidic medium DOI

Fatima Ennafaa,

Anas Chraka, K. Tassaoui

et al.

Materials Chemistry and Physics, Journal Year: 2025, Volume and Issue: unknown, P. 130441 - 130441

Published: Feb. 1, 2025

Language: Английский

Citations

3
The adsorption of Tenofovir in aqueous solution on activated carbon produced from maize cobs: Insights from experimental, molecular dynamics simulation, and DFT calculations DOI

S. Ajebli,

G. Kaichouh,

Mariam Khachani

et al.

Chemical Physics Letters, Journal Year: 2022, Volume and Issue: 801, P. 139676 - 139676

Published: May 5, 2022

Language: Английский

Citations

40
Electrochemical and theoretical studies on a bioactive Juniperus oxycedrus essential oil as a potential and ecofriendly corrosion inhibitor for mild steel in 1.0 M HCl environment DOI

Khadija Mortadi,

Abdelhay El Amri, Manale Ouakki

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 162, P. 112196 - 112196

Published: Feb. 15, 2024

Language: Английский

Citations

14
Synergistic effects of activated carbon and MgZnAl layered triples hydroxides for removing anionic and cationic dyes: Experimental and theoretical insights DOI
Chaymae Hmimen,

Alae Elabed,

Saber Boubakri

et al.

Chemical Engineering Science, Journal Year: 2025, Volume and Issue: unknown, P. 121409 - 121409

Published: Feb. 1, 2025

Language: Английский

Citations

1
Use of a novel low-cost adsorbent PANI@Clay composite to effectively remove OG dye from wastewater: Insights from isotherm kinetic and thermodynamic modeling, investigation using density functional theory DFT/MC/MD DOI

Asmaa Khattari,

Jaouad Bensalah, Amar Habsaoui

et al.

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 302, P. 117201 - 117201

Published: Jan. 25, 2024

Language: Английский

Citations

8
Adsorption of Methylene Blue Dye and Analysis of Two Clays: A Study of Kinetics, Thermodynamics, and Modeling with DFT, MD, and MC Simulations DOI Creative Commons

Sarra Sellak,

Jaouad Bensalah, Hanae Ouaddari

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(13), P. 15175 - 15190

Published: March 18, 2024

The purpose of this research was to learn more about the primary and secondary properties Moroccan natural clay in an effort better investigate innovative adsorbents gain access ideal adsorption system. Scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy analysis (SEM-EDX) fluorescence were employed for identification. SEM revealed grains, including tiny particles unevenly shaped sticks. First- second-order rate laws, representing two distinct kinetic models, applied approach. Adsorption dye MB onto studied, results agreed 2 s order model. significant correlation coefficients support inference that process governed by Langmuir Subsequent DFT analyses demonstrated methylene blue dye's HOMO LUMO surfaces are dispersed across most components, pointing a strong interaction clay. To determine how might be adsorbed clay, we quantum descriptors locate its nucleophilic electrophilic centers. Endothermic reactions evident during on as indicated positive values Δ

Language: Английский

Citations

6