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<p>This study investigates the removal of crystal violet (CV) dye from aqueous solutions using two bio-based materials derived from the peel of <i>Cucurbita pepo</i> L. raw peel powder and extracted cellulose. The materials were characterized using FTIR and XRD spectroscopy. FTIR analysis of the peel powder revealed functional groups favourable for dye adsorption, whilst XRD analyses confirmed the nanometric crystalline structure of the extracted cellulose. Biosorption experiments carried out with a 15 ppm CV solution showed that adsorption efficiency increased with the mass of biosorbent, due to a greater availability of active sites. A maximum removal efficiency of 95.78% was achieved with 0.4&#xa0;g of peel powder after 130&#xa0;min, reducing the residual concentration to 0.66 ppm. UV-Vis spectroscopy confirmed the gradual decolourisation of the dye as the mass of the biosorbent increased. For cellulose, the adsorption process achieved 96.55% removal with 0.3&#xa0;g after 70&#xa0;min. The adsorption mechanism of crystal violet (CV) on α-cellulose was studied in greater detail using quantum chemistry descriptors, NCI-RDG analysis and interaction energy calculations. The results indicate that protonated CV (CV<sup>3+</sup>) interacts strongly with cellulose via hydrogen bonding and electrostatic interactions. Interaction energy calculations revealed a cooperative adsorption mechanism, with a maximum interaction energy of − 167.24&#xa0;kcal mol<sup>−1</sup> for a three-chain cellulose model, highlighting the effectiveness of materials derived from <i>Cucurbita pepo</i> peel for CV removal.</p>

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Integrated biosorption of crystal violet using raw and cellulose-extracted Cucurbita pepo L. peels: experimental study coupled with DFT, NCI-RDG, and molecular dynamics simulations

  • 期刊论文

  • 发表日期：

    2026年5月29日

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  • Daoiya Zouied,
  • Amina Benaissa,
  • Nawal Bouzenad,
  • Malika Khelfaoui,
  • Ibtissam Boussouf,
  • Radja Nada Boucetta,
  • Erkan Can,
  • Amine Titah,
  • Noura Naili,
  • Karima Bekouche,
  • Radia Selaimia,
  • Sabrine Boucetta

摘要

This study investigates the removal of crystal violet (CV) dye from aqueous solutions using two bio-based materials derived from the peel of Cucurbita pepo L. raw peel powder and extracted cellulose. The materials were characterized using FTIR and XRD spectroscopy. FTIR analysis of the peel powder revealed functional groups favourable for dye adsorption, whilst XRD analyses confirmed the nanometric crystalline structure of the extracted cellulose. Biosorption experiments carried out with a 15 ppm CV solution showed that adsorption efficiency increased with the mass of biosorbent, due to a greater availability of active sites. A maximum removal efficiency of 95.78% was achieved with 0.4 g of peel powder after 130 min, reducing the residual concentration to 0.66 ppm. UV-Vis spectroscopy confirmed the gradual decolourisation of the dye as the mass of the biosorbent increased. For cellulose, the adsorption process achieved 96.55% removal with 0.3 g after 70 min. The adsorption mechanism of crystal violet (CV) on α-cellulose was studied in greater detail using quantum chemistry descriptors, NCI-RDG analysis and interaction energy calculations. The results indicate that protonated CV (CV3+) interacts strongly with cellulose via hydrogen bonding and electrostatic interactions. Interaction energy calculations revealed a cooperative adsorption mechanism, with a maximum interaction energy of − 167.24 kcal mol−1 for a three-chain cellulose model, highlighting the effectiveness of materials derived from Cucurbita pepo peel for CV removal.