Highly selective and reusable nanoadsorbent based on Fe3O4-embedded sodium alginate-based hydrogel for cationic dye adsorption: Adsorption interpretation using multiscale modeling


Umar M., Khan H., Akbal F., Usama M., Tariq R., Hussain S., ...More

International Journal of Biological Macromolecules, vol.289, 2025 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 289
  • Publication Date: 2025
  • Doi Number: 10.1016/j.ijbiomac.2024.138694
  • Journal Name: International Journal of Biological Macromolecules
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, BIOSIS, Biotechnology Research Abstracts, CAB Abstracts, Chemical Abstracts Core, EMBASE, Food Science & Technology Abstracts, INSPEC, Veterinary Science Database
  • Keywords: DFT, Dye removal, Magnetic hydrogel, Multiscale modeling, Selectivity, Statistical physical models
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

This study aims to develop a stable and efficient magnetic nanocomposite hydrogel (MNCH) for selective removal of methylene blue (MB) and crystal violet (CV). MNCHs with different Fe3O4 contents (0–9 wt%) were synthesized following graft co-polymerization method using sodium alginate, acrylamide, itaconic acid, ammonium persulfate and N,N-methylene bisacrylamide. Among them, MNCH5, with 5 wt% Fe3O4, showed highest removal efficiency (>95 %). Optimal dye removal occurred at pH 10, with 40 min for CV and 60 min for MB using 30 mg dose. MNCH was characterized using various techniques, with X-ray diffraction (XRD) revealing crystallite size of 30.5 nm, and Brunauer-Emmett-Teller (BET) indicating surface area of 59.80 m2 g−1. Adsorption kinetics followed fractal pseudo-first-order and fractal Vermeulen diffusion models, reflecting MNCH's heterogeneous nature as suggested by fractal exponent (h) ranging 0.38–0.44, significantly deviating from zero. Langmuir-Freundlich isotherm accurately described the process, demonstrating MNCH's superior affinity for MB (4216.69 mg g−1) over CV (3730.17 mg g−1). Thermodynamics of MB adsorption was exothermic as suggested by negative ΔH value, while CV adsorption was endothermic. Density functional theory confirmed stronger interaction between MNCH and MB (Eads = −49.29 kcal mol−1) compared to CV (Eads = −41.30 kcal mol−1). These findings underscore MNCH's excellent adsorption capacity, making it promising for removing dyes.