Mesoscopic simulations were employed to investigate the removal of metal and metalloid ions (Pb2+, Hg2+, Cd2+ and As3+) from aqueous environments via dithizone-functionalised poly(N,N-diethylacrylamide)-poly(amidoamine) G4 micelles. These stable, spherical micelles exhibit two distinct temperature-dependent stability regions. During water treatment, metal ion removal occurs in three successive stages: (i) diffusion and migration towards the dendritic micelles; (ii) absorption and chelation within the micellar core; and (iii) thermally induced phase separation, which causes metal-loaded, hydrophobic particles to precipitate, enabling subsequent physical separation. This study establishes a scalable, adaptable methodology for removing heavy metals and other pollutants from wastewater.
