Tailored nanofibrous molecularly imprinted polymers for selective removal of di(2-ethylhexyl) phthalate: A computer-aided design and synthesis approach

This study aimed to develop molecularly imprinted polymer nanofibers (MIP-NFs) for the selective removal of di (2-ethylhexyl) phthalate (DEHP). Fifteen commonly used monomers were screened using computational calculations to determine the most suitable functional monomer for MIP-NFs synthesis. Methyl methacrylate (MMA) was selected based on its high binding energy (104.254 kJ mol-1) and strong hydrophobic interaction with DEHP in acetonitrile. The MIP-NFs were synthesized via a precipitation polymerization reaction using MMA as the functional monomer, ethylene glycol dimethacrylate (EGDMA) as the crosslinker, DEHP as the molecule template, and benzoyl peroxide (BPO) as the initiator. The resulting MIP-NFs exhibited a highly porous and fibrous structure with a larger surface area, pore volume, and pore diameter size compared to non-imprinted polymer nanofibers (NIP-NFs) and PAN-NFs. The Freundlich isotherm model was found to be the most suitable for describing the DEHP adsorption process by MIP-NFs, and the imprinting factor (IF) >1 indicated that MIP-NFs had a higher affinity for DEHP than NIP-NFs. The pseudo-second-order model better explained the adsorption process of MIP-NFs, and selectivity studies demonstrated that DEHP could selectively adsorb onto MIP-NFs. These results suggest that MIP-NFs have great potential in various applications such as water treatment and environmental remediation.