Efficient removal of hazardous dye from aqueous solutions using magnetic kaolinite nanocomposite: Experimental and Monte Carlo simulation studies

Abstract

This study presents the synthesis and characterization of a novel magnetic kaolinite nanocomposite, [email protected], for the efficient removal of methylene blue (MB) dye from aqueous solutions. Physicochemical properties of the nanocomposite were characterized using XRD, FTIR, SEM, and EDX. The adsorption performance of the [email protected] nanocomposite was systematically investigated by varying adsorbent dosage, contact time, pH, temperature, and initial dye concentration. Remarkably, the nanocomposite exhibited a high adsorption capacity of 175.28 mg g−1 at pH 10 and a contact time of 60 minutes. The Langmuir model accurately described the adsorption isotherms. The adsorption kinetics followed the pseudo-second-order kinetic model (R2 = 0.999). Thermodynamic analysis revealed the spontaneous and exothermic nature of the MB removal process. Notably, Monte Carlo simulations integrated with a simulated annealing algorithm demonstrated the superior affinity of the [email protected] nanocomposite for MB adsorption compared to unmodified kaolinite adsorbent. The study elucidated the synergistic effects of hydrophilic interactions and hydrogen bonding at the interface between MB and [email protected] Overall, this research highlights the potential of [email protected] as a highly effective adsorbent for the removal of MB from aqueous media, emphasizing its significant findings.