Asma Nakhli, Manel Bergaoui, Khadra-Hanane Toumi, Mohamed Khalfaoui, Yacine Benguerba, Marco Balsamo, Felycia Edi Soetaredjo, Suryadi Ismadji, Barbara Ernst, Alessandro Erto
The fundamental phenomena involved in methylene blue adsorption onto three different activated carbons (a raw adsorbent and two samples derived from either chemical or thermal treatment of the raw sample) are elucidated by coupling different multi-physics modeling approaches. Statistical physics approach leads to understand that methylene blue adsorption is mainly affected by the porosity of sorbents rather than their functional groups. Electrostatic interactions, Van der Waals forces or hydrogen bonding might occur between dye cations and carboxylate anions on adsorbent surface. The quantum chemical calculations suggest that dispersive interactions and pore characteristics of the activated carbon derived from thermal treatment predominantly contribute. The investigated reactive sites show that the same preferable sites for both electrophilic and nucleophilic attacks are detected for the sample derived from thermal treatment, allowing explaining the best performances of this adsorbent. Finally, the most stable energy configuration of methylene blue adsorption on activated carbon is obtained by Monte Carlo simulations. © 2020 Elsevier Ltd
Research group in materials science, microelectronics and nanotechnologies, Department of Technology, Higher Institute of Computer Sciences and Mathematics of Monastir, University of Monastir, Monastir, 5000, Tunisia; Laboratory of Physical Chemistry of Materials, Department of Physics, Faculty of Sciences, University of Monastir, Monastir, 5000, Tunisia; Department of Process Engineering, Laboratoire de Génie des Procédés Chimiques, Université Ferhat Abbas, Sétif–1, Sétif, 19000, Algeria; Laboratoire des Matériaux Polymères Multiphasiques, LMPMP, Université Ferhat ABBAS Sétif-1, Sétif, 19000, Algeria; Dipartimento di Scienze Chimiche, Università degli Studi di Napoli Federico II, Complesso Universitario di Monte Sant'Angelo, Napoli, 80126, Italy; Department of Chemical Engineering, Widya Mandala Catholic University Surabaya, Surabaya, 601-14, Indonesia; Laboratoire de Reconnaissance et Procédés de Séparation Moléculaire (RePSeM), Université de Strasbourg, CNRS, IPHC UMR 7178, ECPM 25 rue Becquerel, Strasbourg, F-67000, France; Dipartimento di Ingegneria Chimica, dei Materiali e della Produzione Industriale, Università di Napoli Federico II, P. leTecchio, 80, Napoli, 80125, Italy