Cleaning of Wastewater Using Crosslinked Poly(Acrylamide- co -Acrylic Acid) Hydrogels: Analysis of Rotatable Bonds, Binding Energy and Hydrogen Bonding

The discharge of untreated wastewater, often contaminated by harmful substances, such as industrially used dyes, can provoke environmental and health risks. Among various techniques, the adsorption of dyes, using three-dimensional (3D) networks consisting of hydrophilic polymers (hydrogels), represe...

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Bibliographic Details
Published in:Gels 2022-03, Vol.8 (3), p.156
Main Authors: Hamri, Salah, Bouchaour, Tewfik, Lerari, Djahida, Bouberka, Zohra, Supiot, Philippe, Maschke, Ulrich
Format: Article
Language:English
Subjects:
Acrylamide
Acrylic acid
Adsorbents
Adsorption
Aqueous solutions
Binding energy
Biodegradable materials
Bonding strength
Chemical Sciences
Cleaning
Copolymers
Crosslinking
docking simulation
dye
Dyes
Equilibrium
hydrogel
Hydrogels
Hydrogen bonding
Hydrogen bonds
Hydrogen-based energy
Ligands
Methylene blue
modeling
Photopolymerization
pollutant
Pollutants
Polymerization
Polymers
Retention
Software
Ultraviolet radiation
Wastewater
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Summary:The discharge of untreated wastewater, often contaminated by harmful substances, such as industrially used dyes, can provoke environmental and health risks. Among various techniques, the adsorption of dyes, using three-dimensional (3D) networks consisting of hydrophilic polymers (hydrogels), represents a low-cost, clean, and efficient remediation method. Three industrially used dyes, Methylene Blue, Eosin, and Rose Bengal, were selected as models of pollutants. Poly(acrylamide) (poly(AM)) and poly(acrylamide- -acrylic acid) (poly(AM- -AA)) networks were chosen as adsorbent materials (hydrogels). These polymers were synthesized by crosslinking the photopolymerization of their respective monomer(s) in an aqueous medium under exposure to UV light. Experimental adsorption measurements revealed substantially higher dye uptakes for poly(AM- -AA) compared to poly(AM) hydrogels. In this report, a theoretical model based on docking simulations was applied to analyze the conformation of polymers and pollutants in order to investigate some aspects of the adsorption process. In particular, hydrogen and halogen interactions were studied. The presence of strong hydrogen bonding plays a crucial role in the retention of dyes, whereas halogen bonding has a small or negligible effect on adsorption. An evaluation of binding energies allowed us to obtain information about the degree of affinity between polymers and dyes. The number of rotatable bonds in the copolymer exceeds those of poly(AM),meaning that poly(AM- -AA) is revealed to be more suitable for obtaining a high retention rate for pollutants.
ISSN:2310-2861
2310-2861
DOI:10.3390/gels8030156