Repository of Research and Investigative Information

Repository of Research and Investigative Information

Ilam University of Medical Sciences

Adsorption of diclofenac on mesoporous activated carbons: Physical and chemical activation, modeling with genetic programming and molecular dynamic simulation

Sun Jul 14 17:16:25 2024

(2021) Adsorption of diclofenac on mesoporous activated carbons: Physical and chemical activation, modeling with genetic programming and molecular dynamic simulation. Chemical Engineering Research and Design. pp. 116-128. ISSN 02638762 (ISSN)

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This work aims at the preparation of AC from chemical activation (H3PO4, KOH, and HCl) and physical activation (thermal treatment under N2 atmosphere at 500 and 700 °C) of Astragalus Mongholicus (AM) (a low-cost bio-adsorbent and agro-industrial waste), used as carbon precursor. The obtained materials were further applied in the adsorption of diclofenac (DCF) from water/wastewater. The physicochemical properties of the as-prepared ACs and commercial activated carbons (CAC) were evaluated by SEM, XRD, FT-IR, and BET analyses, revealing the high surface area and mesoporous proportion of AC when compared to CAC. Adsorption results showed that the efficiency of AC-700 °C (774 m2 g−1) for DCF removal (92.29) was greater than that of AC-500 °C (648 m2 g−1, 83.5), AC-H3PO4 (596 m2 g−1, 80.8), AC-KOH (450 m2 g−1, 59.3), AC-HCl (156 m2 g−1, 29.8) and CAC (455 m2 g−1, 67.8). The optimization of effective parameters in adsorption was examined at a laboratory-scale using the selected AC-700 °C. The Langmuir isotherm and the pseudo-second-order model fitted well the experimental data. The regeneration efficiency was maintained at 96 (DI-water) and 97 (heating) after three cycles. Besides, genetic programming (GP) and molecular dynamics (MD) simulations were applied to predict the adsorption behavior of DCF from aqueous phase as well as in the ACs structure. It was found that the adsorption mechanisms involved were electrostatic interaction, cation–π interaction, and π–π electron interaction. © 2021 Institution of Chemical Engineers

Item Type: Article
Noorimotlagh, Z.UNSPECIFIED
Keywords: Activated carbon Chemical activation Diclofenac Modeling with genetic programming Molecular simulation Physical activation Adsorption Chlorine compounds Costs Driers (materials) Efficiency Genetic algorithms Genetic programming Industrial waste treatment Isotherms Molecular dynamics Physicochemical properties Potassium hydroxide Agro-industrial wastes Astragalus mongholicus Commercial activated carbons Electron interaction Mesoporous activated carbon Molecular dynamics simulations Pseudo-second order model Regeneration efficiency
Page Range: pp. 116-128
Journal or Publication Title: Chemical Engineering Research and Design
Journal Index: Scopus
Volume: 167
Identification Number:
ISSN: 02638762 (ISSN)
Depositing User: مهندس مهدی شریفی

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