ArticlePolymers2025
Theoretical DFT Analysis of a Polyacrylamide/Amylose Copolymer for the Removal of Cd(II), Hg(II), and Pb(II) from Aqueous Solutions.
Article in Polymers, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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5 authors.
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Abstract
This study theoretically investigates the potential of a polyacrylamide copolymerized with amylose, a primary component of starch, to evaluate its efficiency in removing heavy metals from industrial wastewater. This material concept seeks to combine the high adsorption capacity of polyacrylamide with the low cost and biodegradability of starch, ultimately aiming to offer an economical, efficient, and sustainable alternative for wastewater treatment. To this end, a computational model based on density functional theory (DFT) was developed, utilizing the B3LYP functional with the 6-311++G(d,p) basis set, a widely recognized combination that strikes a balance between accuracy and computational cost. The interactions between an acrylamide-amylose (AM/Amy) polymer matrix, as well as the individual polymers (AM and Amy), and the metal ions Pb, Hg, and Cd in their hexahydrated form (M·6H
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