Removal of Pharmaceutical Pollutants from Wastewater Using 2D Covalent Organic Frameworks (COFs): An in Silico Engineering Study

Ghasemi, M; Khedri, M; Didandeh, M; Taheri, M; Ghasemy, E; Maleki, R; Shon, HK; Razmjou, A

Removal of Pharmaceutical Pollutants from Wastewater Using 2D Covalent Organic Frameworks (COFs): An in Silico Engineering Study

Ghasemi, M Khedri, M Didandeh, M Taheri, M Ghasemy, E Maleki, R Shon, HK Razmjou, A

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Publisher:: AMER CHEMICAL SOC
Publication Type:: Journal Article
Citation:: Industrial and Engineering Chemistry Research, 2022, 61, (25), pp. 8809-8820
Issue Date:: 2022-06-29

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Field	Value	Language
dc.contributor.author	Ghasemi, M
dc.contributor.author	Khedri, M
dc.contributor.author	Didandeh, M
dc.contributor.author	Taheri, M
dc.contributor.author	Ghasemy, E
dc.contributor.author	Maleki, R
dc.contributor.author	Shon, HK
dc.contributor.author	Razmjou, A
dc.date.accessioned	2023-03-27T02:13:06Z
dc.date.available	2023-03-27T02:13:06Z
dc.date.issued	2022-06-29
dc.identifier.citation	Industrial and Engineering Chemistry Research, 2022, 61, (25), pp. 8809-8820
dc.identifier.issn	0888-5885
dc.identifier.issn	1520-5045
dc.identifier.uri	http://hdl.handle.net/10453/168528
dc.description.abstract	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.
dc.language	English
dc.publisher	AMER CHEMICAL SOC
dc.relation.ispartof	Industrial and Engineering Chemistry Research
dc.relation.isbasedon	10.1021/acs.iecr.2c00924
dc.rights	info:eu-repo/semantics/closedAccess
dc.subject	03 Chemical Sciences, 09 Engineering
dc.subject.classification	Chemical Engineering
dc.title	Removal of Pharmaceutical Pollutants from Wastewater Using 2D Covalent Organic Frameworks (COFs): An in Silico Engineering Study
dc.type	Journal Article
utslib.citation.volume	61
utslib.for	03 Chemical Sciences
utslib.for	09 Engineering
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology
pubs.organisational-group	/University of Technology Sydney/Faculty of Engineering and Information Technology/School of Civil and Environmental Engineering
pubs.organisational-group	/University of Technology Sydney/Strength - CTWW - Centre for Technology in Water and Wastewater Treatment
utslib.copyright.status	closed_access	*
dc.date.updated	2023-03-27T02:13:04Z
pubs.issue	25
pubs.publication-status	Published
pubs.volume	61
utslib.citation.issue	25

Abstract:

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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http://hdl.handle.net/10453/168528