Published June 17, 2022
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Removal of Pharmaceutical Pollutants from Wastewater Using 2D Covalent Organic Frameworks (COFs): An In Silico Engineering Study

Creators

  • 1. Department of Petroleum Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran 1591634311, Iran
  • 2. Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran 1591634311, Iran
  • 3. Department of Chemical Engineering, Tarbiat Modares University, Tehran 46414356, Iran
  • 4. Department of Chemical Engineering, University of Tehran, Tehran 141556455, Iran
  • 5. University of Tehran
  • 6. Centre Énergie Matériaux Télécommunications, Institut National de la recherché, 1650 Boul. Lionel-Boulet, Varennes, Quebec J3X 1S2, Canada
  • 7. Department of Chemical Engineering, Shiraz University, Shiraz 71946, Iran
  • 8. ARC Research Hub for Nutrients in a Circular Economy, University of Technology Sydney, Sydney 2007, New South Wales, Australia
  • 9. University of Technology, Sydney
  • 10. School of Engineering, Edith Cowan University, Joondalup, Perth 6027, Western Australia, Australia
  • 11. Edith Cowan University
  • 12. UNESCO Centre for Membrane Science and Technology, School of Chemical Engineering, University of New South Wales, Sydney 2052, New South Wales, Australia
  • 13. University of New South Wales

Description

The increasing amounts of emerging contaminants (ECs) in aquatic ecosystems are becoming one of the serious environmental issues. Therefore, the efficient removal of ECs is of urgent importance. Herein, a computational technique of molecular dynamics (MD) and the density functional theory (DFT) were employed to assess the adsorption affinity of three regenerable covalent organic frameworks (COFs), namely, DAAQ-TFP, COF-78, and COF-OEt, for the removal of six different ECs from the different pharmaceutical groups, including atenolol, carbamazepine, ciprofloxacin, diclofenac, ibuprofen, and gemfibrozil. Detailed analyses showed that DAAQ-TFP and COF-78 were more efficient in removing atenolol (100%) and carbamazepine (100%) with Gibbs free energy values of −24.48 and −21.15 kJ/mol, respectively. COF-OEt possessed the highest absolute value of the Gibbs free energy, interaction energy, and adsorption affinity in removing ciprofloxacin (88%), diclofenac (63%), ibuprofen (100%), and gemfibrozil (100%). The hydrogen bond formation and van der Waals forces were introduced as the primary adsorption mechanisms. In addition, it was shown that COFs with a pore-based structure have lower capability for the removal of pollutants. The primary aim of this research work is to introduce efficient and regenerable COFs as a promising adsorbent for the removal of pharmaceutical pollutants.
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