Hernandez-Fernandez Joaquin, Maldonado-Morales Yuly, Gonzalez-Cuello Rafael, Villabona-Ortíz Ángel, Ortega-Toro Rodrigo
Chemistry Program, Department of Natural and Exact Sciences, San Pablo Campus, University of Cartagena, Cartagena 130015, Colombia.
Chemical Engineering Program, School of Engineering, Universidad Tecnológica de Bolívar, Parque Industrial y Tecnológico Carlos Vélez Pombo, Cartagena 130001, Colombia.
Polymers (Basel). 2025 Jul 16;17(14):1943. doi: 10.3390/polym17141943.
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·6HO) were analyzed. This modeling approach, where M represents any of these metals, simulates a realistic aqueous environment around the metal ion. Molecular geometries were optimized, and key parameters such as total energy, dipole moment, frontier molecular orbital (HOMO-LUMO) energy levels, and Density of States (DOS) graphs were calculated to characterize the stability and electronic reactivity of the molecules. The results indicate that this proposed copolymer, through its favorable electronic properties, exhibits a high adsorption capacity for metal ions such as Pb and Cd, positioning it as a promising material for environmental applications.
本研究从理论上探究了一种与直链淀粉（淀粉的主要成分）共聚的聚丙烯酰胺去除工业废水中重金属的潜力，以评估其效率。这种材料概念旨在将聚丙烯酰胺的高吸附能力与淀粉的低成本和生物降解性相结合，最终目标是为废水处理提供一种经济、高效且可持续的替代方案。为此，开发了一种基于密度泛函理论（DFT）的计算模型，采用B3LYP泛函和6-311++G(d,p)基组，这是一种广泛认可的组合，在准确性和计算成本之间取得了平衡。分析了丙烯酰胺-直链淀粉（AM/Amy）聚合物基质以及单个聚合物（AM和Amy）与六水合形式的金属离子Pb、Hg和Cd（M·6H₂O）之间的相互作用。在这种建模方法中，M代表这些金属中的任何一种，模拟了金属离子周围现实的水环境。优化了分子几何结构，并计算了诸如总能量、偶极矩、前线分子轨道（HOMO-LUMO）能级和态密度（DOS）图等关键参数，以表征分子的稳定性和电子反应性。结果表明，这种 proposed 共聚物通过其良好的电子性质，对Pb和Cd等金属离子表现出高吸附能力，使其成为环境应用中有前景的材料。 （注：原文中“proposed”疑为“ proposed”拼写错误，翻译时按“提出的”理解）
