利用天然氟磷灰石高效去除阳离子染料的蒙特卡洛模拟与实验研究的协同作用。

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2025-01-25 DOI:10.1007/s00894-025-06277-z
Imane El Mrabet, Anouar Ameziane El Hassani, Abdelghni Hsini, Abdelali El Gaidoumi, Karim Tanji, Zineb Chaouki, Mohamed Ebn Touhami, Abdelillah Shaim, Hicham Zaitan
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The adsorption capacity increased with the ionic strength of the dye solution, reaching 35 mg/g for CV and 28 mg/g for MB. The kinetic study showed that the adsorption of CV and MB is well described by the pseudo-second-order kinetic model (<i>R</i><sup>2</sup> = 0.999) and fits the Freundlich model significantly, with an <i>R</i><sup>2</sup> = 0.99 for both studied molecules. The thermodynamic analysis (Δ<i>H</i>° = 22.647 and 14.907 kJ.mol<sup>−1</sup>, Δ<i>S</i>° = 88.627 and 47.330 J.mol<sup>−1</sup>.K<sup>−1</sup> for CV and MB, respectively) revealed that the adsorption process is spontaneous and endothermic, with significant randomness at the adsorbent-adsorbate interface. However, desorption and regeneration tests showed that the efficiency of FAP decreases upon reuse. Despite this, the abundance of natural FAP balances its drawbacks. 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Synergizing Monte Carlo simulations and experimental insights for efficient cationic dye removal using natural fluorapatite

Context

Natural fluorapatite (FAP) has been investigated as an adsorbent for the removal of dyes such as methylene blue (MB) and crystal violet (CV) from aqueous solutions. Effective dye removal is crucial for water treatment, particularly for industrial wastewater containing toxic dyes. FAP, a naturally abundant material, was characterized using XRD, FTIR, and SEM analysis. The maximum adsorption efficiency achieved was 97% (23 mg/g) for CV and 95% (13 mg/g) for MB under optimal conditions within an equilibrium time of 50 min. The adsorption capacity increased with the ionic strength of the dye solution, reaching 35 mg/g for CV and 28 mg/g for MB. The kinetic study showed that the adsorption of CV and MB is well described by the pseudo-second-order kinetic model (R2 = 0.999) and fits the Freundlich model significantly, with an R2 = 0.99 for both studied molecules. The thermodynamic analysis (ΔH° = 22.647 and 14.907 kJ.mol−1, ΔS° = 88.627 and 47.330 J.mol−1.K−1 for CV and MB, respectively) revealed that the adsorption process is spontaneous and endothermic, with significant randomness at the adsorbent-adsorbate interface. However, desorption and regeneration tests showed that the efficiency of FAP decreases upon reuse. Despite this, the abundance of natural FAP balances its drawbacks. MD simulations confirmed that adsorption is exothermic and spontaneous, especially in basic conditions, where Van der Waals interactions dominate. These findings suggest that natural FAP has significant potential for dye removal in wastewater treatment applications.

Methods

The effects of various parameters, including dye concentration, temperature, adsorbent mass, and pH, on the adsorption capacity of FAP were studied. Experimental conditions included an initial dye concentration of 20 mg/L, adsorbent mass of 1 g/L, pH of 12, and temperature of 298 K. The Freundlich model was used to describe the adsorption process, while MD simulations provided insights into the adsorption mechanism.

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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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