article · Polymer Bulletin
Water contamination from synthetic industrial dyes presents ongoing environmental concerns. This research investigates the use of a composite material combining chitosan and bentonite clay to extract methyl orange, a prevalent textile dye, from water. The study paired laboratory testing with density functional theory calculations to assess performance and examine molecular mechanisms. Analytical characterisation confirmed the physical and structural properties of the composite. Laboratory findings demonstrated that the material has a notable capacity to bind the dye, reaching an adsorption capacity of 117 milligrams per gram under optimal conditions described by the Langmuir model. Thermodynamic evaluations confirmed that the removal reaction is spontaneous, feasible, and exothermic. Computational simulations supported these experimental results, showing that dye capture is driven primarily by electrostatic interactions and hydrogen bonding.
Discharge of synthetic dyes from textile processing poses serious risks to aquatic environments and public water supplies. Evaluating sustainable, bio-based adsorbents such as chitosan and clay composites helps advance cleaner, lower-cost methods for wastewater remediation, while molecular modelling offers clarity on how to refine these materials for improved pollutant capture.
This material could inform water treatment applications for textile manufacturers and industrial effluent treatment operators seeking dye-removal solutions. Because the research is confined to bench-scale batch tests and computational modelling, the technology is at an early research stage. Real-world adoption would require further development, including dynamic flow testing, regeneration studies, and scaling under complex industrial wastewater conditions.
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Abstract This research investigates the adsorption efficiency of a chitosan-bentonite (Ch–B) composite in removing methyl orange (MO), a common textile dye, from aqueous solutions. The study integrates experimental and theoretical analyses, employing density functional theory (DFT) to gain insights into the molecular interactions between the composite material and MO molecules. The Ch–B composite was characterized using various techniques, including FT-IR spectroscopy, XRD, and SEM–EDX. The experimental results indicate that the Ch–B composite exhibits a high adsorption capacity for MO, with optimal conditions identified for efficient removal. The Langmuir model was found to best fit the experimental data and the adsorption capacity was 117 mg g −1 . Adsorption thermodynamics showed that the adsorption process was spontaneous, feasible, and exothermic. DFT calculation results are correlated with experimental findings to confirm theoretical predictions and improve the overall understanding of the adsorption process. Electronic structure calculations reveal the nature of the interactions between the Ch–B composite and MO molecules, including hydrogen bonds and electrostatic forces.
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DOI: 10.1007/s00289-024-05323-9
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