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This study developed a novel biodegradable composite adsorbent based on carboxyl- and amide-grafted cellulose nanocrystals (CNCs) to efficiently remove Cr (VI) from aqueous media. Structural and physicochemical characterisation confirmed the successful preparation of the composite adsorbent. The FTIR spectra revealed overlapping O–H and N–H stretching between 3300–3700 cm−1 and a carbonyl band at 1640 cm−1, indicating amide and hydroxyl group grafting. SEM images revealed a porous, interconnected morphology formed through physical crosslinking between the CNCs and chitosan chains. TGA analysis demonstrated enhanced thermal stability, with major degradation occurring between 260 and 420 °C. The BET results revealed an increased specific surface area of 3.296 m2/g and pore volume of 0.036 cm3/g compared with those of pristine CNCs (2.256 m2/g). Adsorption experiments, optimised via Central Composite Design (CCD), identified a pH of 4.0, a contact time of 180 min, an initial Cr (VI) concentration of 58 mg/L, and a dosage of 9 g/200 mL as the optimal conditions, achieving a maximum adsorption capacity of 387.85 mg/g. Comparative modelling via response surface methodology (RSM) and an artificial neural network (ANN) revealed superior RSM performance, with an R2 of 0.996 and an MSE of 0.0013. Quantum chemical (HOMO–LUMO) analysis further confirmed that the amide-modified CNCs exhibited the strongest binding affinity toward Cr (VI), highlighting the potential of this eco-friendly nanocomposite for sustainable wastewater treatment applications.

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The Incorporation of Artificial Neural Networks and Response Surface Methods to Optimise the Removal of Chromium (VI) from a Biodegradable Composite

  • 章节

  • 发表日期：

    2026年

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  • Banza Jean Claude Musamba,
  • Linda Lunga Sibali,
  • Vhahangwele Masindi

摘要

This study developed a novel biodegradable composite adsorbent based on carboxyl- and amide-grafted cellulose nanocrystals (CNCs) to efficiently remove Cr (VI) from aqueous media. Structural and physicochemical characterisation confirmed the successful preparation of the composite adsorbent. The FTIR spectra revealed overlapping O–H and N–H stretching between 3300–3700 cm−1 and a carbonyl band at 1640 cm−1, indicating amide and hydroxyl group grafting. SEM images revealed a porous, interconnected morphology formed through physical crosslinking between the CNCs and chitosan chains. TGA analysis demonstrated enhanced thermal stability, with major degradation occurring between 260 and 420 °C. The BET results revealed an increased specific surface area of 3.296 m2/g and pore volume of 0.036 cm3/g compared with those of pristine CNCs (2.256 m2/g). Adsorption experiments, optimised via Central Composite Design (CCD), identified a pH of 4.0, a contact time of 180 min, an initial Cr (VI) concentration of 58 mg/L, and a dosage of 9 g/200 mL as the optimal conditions, achieving a maximum adsorption capacity of 387.85 mg/g. Comparative modelling via response surface methodology (RSM) and an artificial neural network (ANN) revealed superior RSM performance, with an R2 of 0.996 and an MSE of 0.0013. Quantum chemical (HOMO–LUMO) analysis further confirmed that the amide-modified CNCs exhibited the strongest binding affinity toward Cr (VI), highlighting the potential of this eco-friendly nanocomposite for sustainable wastewater treatment applications.