Engineered crystalline polymers for effective contaminant removal from water

Herein, we discuss the structure-function of biomimetic imidazole-quartet substrates (I-quartets) obtained through the adaptive self-assembly of octyl-ureido-polyol structures in polyamide membranes designed as adsorbents. Molecular dynamics (MD) and well-tempered metadynamics simulations are utilized to examine ion contaminants' adsorption process and dynamic behaviors onto alkylureido-ethylimidazoles with well-defined supramolecular structures. Moreover, the atoms-in-molecules (AIM) analysis identified multiple types of atomic interactions between the contaminant molecules and the substrates. The results demonstrate that I-quartets with hydrophobic tails significantly enhance the adsorption of contaminant species in the aquatic environment. Descriptors involving interaction energies mean square displacement, radial distribution function, root-mean-square deviation, the number of hydrogen bonds, and solvent-accessible surface area are estimated from the simulation trajectories to study this process. The system containing PO₄^3- exhibited notable stability, as indicated by data analysis. Electrostatic interactions primarily govern the adsorption process; however, the interaction between the active sites of alkylureido-ethylimidazole-based channels, such as N = C and O = C, and the investigated contaminant species (PO₄^3-, NO₃^-, NO₂^-, and HNO₃) can enhance adsorption due to these interactions. In addition, the free energy values for the adsorption process of PO₄^3-, NO₃^-, NO₂^-, and HNO₃ contaminants in water are - 604.77, - 532.63, - 461.24, and - 348.62 kJ mol^-1, respectively. The obtained results confirm that alkylureido-ethylimidazoles are prominent adsorbents for removing pollutant ions from wastewater, thus contributing to the development of more efficient materials for water purification.