Molecular modeling of cationic dyes adsorption on agricultural Algerian olive cake waste

K.-H. Toumi 1 Y. Benguerba 1 A. Erto 2 G.L. Dotto M. Khalfaoui 3 C. Tiar 1 S. Nacef 1 A. Amrane 4
1 UFAS1 - Université Ferhat-Abbas Sétif 1 [Sétif]
2 Dipartimento di Ingegneria Chimica
3 UM - Université de Monastir - University of Monastir
4 ISCR - Institut des Sciences Chimiques de Rennes
Abstract : In this research, the adsorption isotherms of Methylene Blue (MB) and Basic Yellow 28 (BY28) on agricultural Algerian olive cake waste (AAOCW) were modeled at molecular level using statistical physics and COSMO–RS theories. This molecular modeling aimed to demonstrate an alternative way to describe the interactions between dyes and adsorbents. The adsorption equilibrium isotherms of MB and BY28 on AAOCW were constructed at different temperatures. The statistical physics model was used to quantify the number of adsorbed dye molecules per site, the anchorage number, the receptor sites density, the adsorbed quantity at saturation, the concentration at half saturation and the molar adsorption energy. The COSMO–RS theory was used to quantify the interaction energies Electrostatic, hydrogen bonding and Van der Waals. σ–Profile and σ–potential were calculated to show the ability of each of the two dyes to interact with every adsorbent site. It was demonstrated that statistical physics and COSMO–RS theories are confident ways to elucidate the interactions between dye molecules and adsorbent surface at a molecular level. © 2018 Elsevier B.V.
Keywords : Statistical physics COSMO–RS model Dyes Interactions Molecular level
Document type :
Journal articles
Complete list of metadatas
https://hal-univ-rennes1.archives-ouvertes.fr/hal-01809161
Contributor : Laurent Jonchère <>
Submitted on : Wednesday, June 6, 2018 - 2:15:44 PM
Last modification on : Wednesday, October 2, 2019 - 2:11:55 PM

Identifiers

Collections

UNIV-RENNES1 | ISCR | UR1-UFR-SPM | INC-CNRS | SCR-CIP | UNIV-RENNES | INSA-RENNES | INSA-GROUPE

Citation

K.-H. Toumi, Y. Benguerba, A. Erto, G.L. Dotto, M. Khalfaoui, et al.. Molecular modeling of cationic dyes adsorption on agricultural Algerian olive cake waste. Journal of Molecular Liquids, Elsevier, 2018, 264, pp.127-133. ⟨10.1016/j.molliq.2018.05.045⟩. ⟨hal-01809161⟩

Export

BibTeX TEI DC DCterms EndNote

Share

Metrics

Record views

47