Theoretical Assessment of PMMA’s Potential to Remove Beta Blockers from the Aquatic Environment Using Atomistic Calculations
Year: 2025
Type: conference-paper
Abstract: Polymethyl methacrylate (PMMA) is a polymer with excellent properties for water remediation. Understanding the molecular interactions between pharmaceuticals, such as β-blockers, and PMMA is essential for optimizing purification technologies. Atomistic calculations provide a detailed understanding of the interaction between molecules without the need for expensive equipment. This study presents a computational analysis of how PMMA interacts with salbutamol and atenolol. Geometrical optimizations were performed using semiempirical and density functional theory (DFT) calculations. To identify interactions between PMMA and pharmaceuticals, we employed the reduced density gradient (RDG) approach, providing insight into intramolecular noncovalent interactions between PMMA’s atoms and pharmaceuticals.
Authors: Svetlana Pelemiš, Andrijana Bilić, Dušica Krunić, Sanja J. Armaković, Sanja J. Armaković, Stevan Armaković, Stevan Armaković
Institutions: University of East Sarajevo, University of Novi Sad
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: gold
OpenAlex ID: W4411371518