Mesoscopic study of smart dendritic-polymeric micelles for the removal of hormonal contraceptives from polluted aqueous environments.

Abstract

The ability of new smart dendritic-polymeric micelles (Boltorn-H40-P(NPAM)-P(NIPAM)) to extract hormonal contraceptives from polluted aqueous environments was investigated using dissipative particle dynamics (DPD) simulations and coarse-grained models. Mesoscopic results indicated that these dendritic-polymeric micelles exhibit stimulus sensitivity at two low critical solution temperatures (LCST's). Thermal scans revealed that the micelles generate distinct temperature-dependent miscibility intervals: below the LCST, a thermodynamically stable micellar system is formed, while above the LCST, the system loses miscibility through a cloud point, resulting in hydrophobic particles with a complex conformational structure, comprising a dendritic core and a polymeric shell that double encapsulates the hydrophobic core. The removal process of two hormonal contraceptives, drospirenone and 17α-ethinylestradiol, using Boltorn-H40-P(NPAM)-P(NIPAM) micelles involved two consecutive stages: (I) loading the contraceptive molecules into the dendritic core below the LCST, and (II) separating the contraceptive molecules <i>via</i> a cloud point above the LCST. Finally, all the stages involved in the removal of hormonal contraceptives from polluted aqueous environments were explored in detail.