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Peer-reviewedCC BYMolecules (Basel, Switzerland)

Efficient Removal of Fluoride from Phosphogypsum Leachate: Insights into Microscopic Mechanism of Polyferric Sulfate-Assisted Precipitation via Molecular Simulation

  • Wen Fang1,2
  • Zhiguo Zhang3
  • Yuefei Zhang1,4
  • Jin Lv3
  • Nan Yang3
  • Ruan Chi1
4 affiliations
  1. 1Engineering Research Center of Phosphorus Resources Development and Utilization of Ministry of Education, Wuhan Institute of Technology, Wuhan 430205, China
  2. 2School of Optoelectronic Materials & Technology, Jianghan University, Wuhan 430056, China
  3. 3China Wuhuan Engineering Corporation Ltd., Wuhan 430072, China
  4. 4School of Chemistry and Environmental Engineering, Wuhan Institute of Technology, Wuhan 430205, China
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Abstract

Fine calcium fluoride (CaF2) particles formed during fluoride removal processes often exhibit poor aggregation and separation behavior, especially in phosphogypsum (PG) leachate with high soluble fluoride concentrations. In this study, polyferric sulfate (PFS) was employed as a coagulation aid following CaO precipitation to enhance CaF2 aggregation and solid–liquid separation, with particular focus on the underlying molecular mechanisms. Experimental results showed that the sequential addition of CaO followed by PFS significantly improved fluoride removal compared with CaO precipitation alone. Under optimal conditions, the sequential CaO/PFS addition achieved a maximum fluoride removal efficiency of 94.1%, compared with 88.3% for the CaO-only system. Molecular dynamics simulations revealed that Fe-containing species promoted CaF2 aggregation through electrostatic attraction and bridging interactions involving OH−, Ca2+, and F−. Quantitative analyses based on radial distribution functions, coordination numbers, solubility parameters, and self-diffusion coefficients further demonstrated that pH, ion concentration, and dosing sequence strongly influenced aggregate formation, with sequential dosing showing superior performance over simultaneous addition. This work provides molecular-level insight into inorganic coagulation-assisted CaF2 aggregation and offers theoretical support and practical guidance for efficient fluoride removal and resource-oriented treatment of PG leachate.

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Cite

BibTeXRIS
BibTeX
@article{fang2026efficient,
  title = {{Efficient Removal of Fluoride from Phosphogypsum Leachate: Insights into Microscopic Mechanism of Polyferric Sulfate-Assisted Precipitation via Molecular Simulation}},
  author = {Wen Fang and Zhiguo Zhang and Yuefei Zhang and Jin Lv and Nan Yang and Ruan Chi},
  journal = {Molecules (Basel, Switzerland)},
  year = {2026},
  month = oct,
  doi = {10.3390/molecules31193524},
  url = {https://europepmc.org/article/PMC/PMC13667218},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Efficient Removal of Fluoride from Phosphogypsum Leachate: Insights into Microscopic Mechanism of Polyferric Sulfate-Assisted Precipitation via Molecular Simulation
AU  - Wen Fang
AU  - Zhiguo Zhang
AU  - Yuefei Zhang
AU  - Jin Lv
AU  - Nan Yang
AU  - Ruan Chi
PY  - 2026
DA  - 2026/10/01
JO  - Molecules (Basel, Switzerland)
DO  - 10.3390/molecules31193524
UR  - https://europepmc.org/article/PMC/PMC13667218
AB  - Fine calcium fluoride (CaF2) particles formed during fluoride removal processes often exhibit poor aggregation and separation behavior, especially in phosphogypsum (PG) leachate with high soluble fluoride concentrations. In this study, polyferric sulfate (PFS) was employed as a coagulation aid following CaO precipitation to enhance CaF2 aggregation and solid–liquid separation, with particular focus on the underlying molecular mechanisms. Experimental results showed that the sequential addition of CaO followed by PFS significantly improved fluoride removal compared with CaO precipitation alone. Under optimal conditions, the sequential CaO/PFS addition achieved a maximum fluoride removal efficiency of 94.1%, compared with 88.3% for the CaO-only system. Molecular dynamics simulations revealed that Fe-containing species promoted CaF2 aggregation through electrostatic attraction and bridging interactions involving OH−, Ca2+, and F−. Quantitative analyses based on radial distribution functions, coordination numbers, solubility parameters, and self-diffusion coefficients further demonstrated that pH, ion concentration, and dosing sequence strongly influenced aggregate formation, with sequential dosing showing superior performance over simultaneous addition. This work provides molecular-level insight into inorganic coagulation-assisted CaF2 aggregation and offers theoretical support and practical guidance for efficient fluoride removal and resource-oriented treatment of PG leachate.
SN  - 1420-3049
ER  -