Computational Design of Mineral-Based Materials: Iron Oxide Nanoparticle-Functionalized Polymeric Films for Enhanced Public Water Purification

Heavy metal contamination in natural waters and soils poses a significant environmental challenge, necessitating efficient and sustainable water treatment solutions. This study presents the computational design of low-density polyethylene (LDPE) films functionalized with iron oxide (Fe3O4) nanoparticles (NPs) for enhanced water purification applications. Composite materials containing 5%, 10%, and 15% were synthesized and characterized in terms of adsorption efficiency, surface morphology, and reusability. Advanced molecular modeling using BIOVIA Pipeline was employed to investigate charge distribution, functional group behaviour, and atomic-scale interactions between polymer chains and metal ions. The computational results revealed structure–property relationships crucial for optimizing adsorption performance and understanding geochemically driven interaction mechanisms. The LDPE/Fe3O4 composites demonstrated significant removal efficiency of Cu2+ and Ni2+ ions, along with favourable mechanical properties and regeneration potential. These findings highlight the synergistic role of mineral–polymer interfaces in water remediation, presenting a scalable approach to designing multifunctional polymeric materials for environmental applications. This study contributes to the growing field of polymer-based adsorbents, reinforcing their value in sustainable water treatment technologies and environmental protection efforts.