Removal of Environmental Organic Pollutants from Industrial Wastewater using Cellulose based Membranes
Seilkhan A. Aimbetova E. Beken A. Shicheng Z. Mustafa L. Kerimkulov Z. Seidildayeva A. Karibayev M. Salikhodzha Z. Taltenov A. Idrisheva Z.
September 2025Engineered Science Publisher
ES Energy and Environment
2025#29
Organic pollutants such as bisphenol A, tetracycline, and phenol persist in wastewater, posing environmental and health risks. This study employs classical all-atom molecular dynamics simulations to investigate the adsorption behaviors of these contaminants on hydrated cellulose membranes, aiming to inform sustainable wastewater treatment design. Results reveal that phenol exhibits weak adsorption due to its strong solvation by water, limiting its retention on cellulose. In contrast, bisphenol A shows strong binding driven by dual hydroxyl groups forming stable hydrogen bonds and aromatic stacking interactions, resulting in persistent surface association. Tetracycline displays complex amphiphilic behavior with simultaneous strong interactions with cellulose and water, leading to partial adsorption states. Interaction energy and hydrogen bonding analyses quantify these mechanisms, while root mean square displacement data indicate pollutant mobility differences correlating with adsorption strength. The study underscores the influence of molecular size, polarity, and functionality on adsorption efficiency, revealing cellulose membranes’ higher effectiveness for bulkier, multifunctional pollutants. These molecular insights provide a basis for optimizing cellulose membrane surface chemistry to enhance selective pollutant removal and water purification performance.
Bisphenol A , Cellulose , Environmental Pollution , Membrane , Molecular Dynamics , Phenol , Tetracycline , Wastewater Treatment
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Faculty of Natural Sciences and Geography, Abai Kazakh National Pedagogical University, Almaty, 050040, Kazakhstan
Institute of Ecological Problems, Al-Farabi Kazakh National University, Almaty, 050040, Kazakhstan
LLC «E-SDS», Almaty, 050040, Kazakhstan
Department of Environmental Science and Engineering, Fudan University, Shanghai, 200433, China
JSC “National Center of Space Research and Technology”, Almaty, 050010, Kazakhstan
Abay Myrzakhmetov Kokshetau University, Kokshetau, 020000, Kazakhstan
Academy of Civil Aviation, Almaty, 050010, Kazakhstan
Laboratory of Renewable Energy, National Laboratory Astana, Nazarbayev University, Astana, 010000, Kazakhstan
Institute of Physical and Technical Sciences, L. N. Gumilyov, Eurasian National University, Astana, 010000, Kazakhstan
Department of Chemistry, L. N. Gumilyov, Eurasian National University, Astana, 010000, Kazakhstan
School of Geosciences, D. Serikbayev East Kazakhstan Technical University, Ust-Kamenogorsk, 070000, Kazakhstan
Faculty of Natural Sciences and Geography
Institute of Ecological Problems
LLC «E-SDS»
Department of Environmental Science and Engineering
JSC “National Center of Space Research and Technology”
Abay Myrzakhmetov Kokshetau University
Academy of Civil Aviation
Laboratory of Renewable Energy
Institute of Physical and Technical Sciences
Department of Chemistry
School of Geosciences
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