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Can I read A combined molecular dynamics simulation, DFT calculations, and experimental study of the adsorption of Rhodamine B dye on kaolinite and hydroxyapatite in aqueous solutions on EtoBox?
A combined molecular dynamics simulation, DFT calculations, and experimental study of the adsorption of Rhodamine B dye on kaolinite and hydroxyapatite in aqueous solutions by Anouar Ameziane El Hassani; Karim Tanji; Imane El Mrabet; Youssef Fahoul; Abdelali El Gaidoumi; Adil Touimi Benjelloun; Mouhcine Sfaira; Hicham Zaitan; Abdelhak Kherbeche is a Materials Science article available to read on EtoBox.
What is A combined molecular dynamics simulation, DFT calculations, and experimental study of the adsorption of Rhodamine B dye on kaolinite and hydroxyapatite in aqueous solutions about?
The adsorption efficiency of Rhodamine B (RhB) onto the natural kaolinite and hydroxyapatite (HAP) was investigated. Both adsorbents were characterized using XRD, FTIR, SEM, XRF, and BET surface area analysis. The experimental adsorption tests were optimized by the Box-Behnken design (BBD) which led to conclude the maximal RhB removal obtained by kaolinite (95%) and HAP (84%) using pH=6.5, [RhB]=60 mg/L, and adsorbent mass=1.5 g/L. Molecular dynamics (MD) simulations were finally applied to investigate and predict the mechanisms involved in the adsorption of RhB molecules onto the surface of the kaolinite and HAP. This indicated that the adsorption phenomenon was spontaneous and favorable in the acidic medium with the dominance of Van der Waals interactions. The kinetics investigation showed that the adsorption is well described by the pseudo-second order kinetic (R2 =0.99). The thermodynamics and isotherms studies exhibit that the adsorption phenomenon for both adsorbents is endothermic and significantly fitted with the Freundlich model. The significant RhB adsorption efficiency suggests the potential application of the natural HAP and kaolinite for the removal of the dyes. Moreov
Who reads A combined molecular dynamics simulation, DFT calculations, and experimental study of the adsorption of Rhodamine B dye on kaolinite and hydroxyapatite in aqueous solutions?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Anouar Ameziane El Hassani; Karim Tanji; Imane El Mrabet; Youssef Fahoul; Abdelali El Gaidoumi; Adil Touimi Benjelloun; Mouhcine Sfaira; Hicham Zaitan; Abdelhak Kherbeche
- Publisher
- Elsevier BV
- Published
- 2023
- Language
- EN
- Field
- Materials Science (Physical Sciences)