Titre :

Study of copper removal by modified biomaterials using the response surface methodology, DFT Calculation, and molecular dynamic simulation

Auteur(s) :

Chafi, Mohammed [Auteur]
Université Hassan II [Casablanca] [UH2MC]
Byadi, Said [Auteur]
Université Hassan II [Casablanca] [UH2MC]
Barhoumi, Ali [Auteur]
Limouni, Wijdane [Auteur]
Université Hassan II [Casablanca] [UH2MC]
Tizliouine, Abdeslam [Auteur]
Université Hassan II [Casablanca] [UH2MC]
Jama, charafeddine [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
El Hachemi Omari, Lhaj [Auteur]
Université Hassan II [Casablanca] [UH2MC]

Titre de la revue :

Journal of Molecular Liquids

Nom court de la revue :

Journal of Molecular Liquids

Numéro :

363

Pagination :

119799

Éditeur :

Elsevier BV

Date de publication :

2022-10

ISSN :

0167-7322

Mot(s)-clé(s) en anglais :

Copper removal
Adsorption
Oyster Shells
DFT
Central Composite Design (CCD)
Molecular dynamics

Discipline(s) HAL :

Chimie/Matériaux
Chimie/Polymères

Résumé en anglais : [en]

Copper removal by adsorption from an aqueous solution was tested onto the Oyster Shells (OS) powder as an inexpensive adsorbent material. The effect of process parameters such as pH, initial pollutant concentration, adsorbent ...
Lire la suite >Copper removal by adsorption from an aqueous solution was tested onto the Oyster Shells (OS) powder as an inexpensive adsorbent material. The effect of process parameters such as pH, initial pollutant concentration, adsorbent mass, and contact time on the copper removal in batch experiments conditions was investigated using an experimental design methodology to determine the optimal conditions for copper treatment. Adsorbent content, initial concentration of copper, pH, and contact time for maximum Cu(II) removal (82.58 %) were optimized and were found to be 2 g, 150 mg.l−1, 5.5, and 2.5 h, respectively. The adsorption equilibrium data followed the Langmuir isotherm model, whereas the pseudo-second-order equation was the best applicable kinetic model to describe the adsorption of Copper onto OS powder. The study concluded that the OS has potential application as an adsorbent to remove toxic heavy metals such as copper from industrial wastewater. Aside from experimental methods, theoretical methods such as DFT simulations, molecular dynamics simulations, and the radial distribution method were employed to uncover parameters regulating the effectiveness of the examined adsorbate.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Procédés de Recyclage et de Fonctionnalisation (PReF)

Date de dépôt :

2022-09-20T15:58:46Z
2022-09-23T07:26:08Z