Synthesis of Porous Molecularly Imprinted Polymerized High Internal Phase Emulsion (MIP-PolyHIPE) Adsorbents for removal of water pollutants: Experimental and Molecular Dynamics Studies

Abstract

Abstract Highly porous molecularly imprinted polymers (MIPs) with molecular memory have the potential to be used for identifying various compounds. This study investigated the removal of widely used fungicides in agriculture, namely penconazole and carboxin, from aqueous solutions using molecularly imprinted polymerized high internal phase emulsions (MIP-polyHIPEs). The synthesized MIPs were characterized by SEM, TEM, FTIR, BET, and contact angle analyses. The adsorption capacity of MIPs was determined by the UV-Vis analysis. Preliminary studies showed that the MIP-polyHIPEs respectively adsorbed 85% and 57% of penconazole and carboxin. The successful desorption of fungicides from the MIPs indicated its reusability in the adsorption process. The surface hydrophilicity increased by functionalizing the MIP surface with sulfuric acid, leading to a higher adsorption percentage for penconazole. Molecular dynamics (MD) calculations also approved the capability of MIP-PolyHIPEs in adsorbing penconazole and carboxin.