Removal of copper (II) from aqueous solution using biopolymer-based materials: Theoretical and statistical physics investigation for wastewater treatment

Pollution from heavy metals is increasingly recognized as a major threat to Earth's ecosystem. Due to the potential economic and ecological consequences, there is an urgent need to develop waste management systems and strategies for disposing of copper ions (Cu2+) from the industrial sector. This research looked at the efficacy of adsorbents from the waste olive residue, namely raw olive waste powder (OWP) and sodium alginate biocomposite beads (OWPSA). Several factors, such as the medium's pH and the length of time in contact, were studied for their impact. Both pseudo-first-order (PFO) and pseudo-second-order (PSO) models have been used in kinetics research. When compared to the experimental data, the PSO model was more accurate. In addition, the adsorption process between the Cu2+ and the two adsorbents was analyzed using a state-of-the-art statistical physics model called a single-layer model (SLMRG). Research into thermodynamics has revealed that Cu2+ adsorption was spontaneous, endothermic, and resulted from physical molecule interactions. In the meanwhile, we do density functional theory (DFT), a conductor-like screening model for real solvents (COSMO-RS) investigation, and an atom in molecule (AIM) study to investigate the possible relationship between quantum computations and experimental results. This validates the congruence between molecular models and experimental findings.