Pre-polymerization process simulation, synthesis and investigation the properties of dipicolinic acid molecularly imprinted polymers

Abstract

Molecularly imprinted polymers (MIPs) have attracted much attention in recent years due to their structure predictability, recognition specificity, and universal application, as well as robustness, simplicity, and cheapness. In this study, firstly, the pre-polymerization process of molecularly imprinted polymer of dipicolinic acid (DPA) was simulated by molecular dynamics. Then, the appropriate functional monomer molecule for printing was selected and its intermolecular bond with the DPA molecule was evaluated. The monomers 2-vinyl pyridine, acrylic acid (AA), and methacrylic acid (MAA) were selected with potential energies of 3.93 kcal/mol, 3.15 kcal/mol, and 2.78 kcal/mol, respectively. Finally, the ability of functional groups to form hydrogen bonds was estimated, and molecularly imprinted polymers (MIPs) and non-imprinted polymers (NIPs) were synthesized by bulk polymerization. MAA and AA were used as functional monomers to identify DPA molecules. The morphology of MIP and NIP was investigated using a scanning electron microscope (SEM). Their performance was evaluated in the absorption of DPA molecules and picolinic acid (PA) molecules and the printing factor of synthesis polymers. The results showed that fabricated MIPs can be used in the structure of sensors, and the synthesis process is a key factor that significantly affects the polymer properties. The MIP based on the AA monomer showed a higher adsorption rate/capacity and maximum printing factor than MAA monomer-based MIP.

Rational Design and Evaluation of Photoactive Molecularly Imprinted Nanoparticles for Tetracycline Degradation Under Visible Light

“…These interactions will account for the stability of pre-polymerization complexes in each formulation, which are critical for the success of molecular imprinting. 54,55 3.1. MD Simulations on Prepolymerization Mixtures.…”

“…To that aim, we conducted molecular dynamics (MD) simulations in pre-polymerization mixtures differing in monomer composition to identify the monomer ratios that maximize the noncovalent interactions with the template. These interactions will account for the stability of pre-polymerization complexes in each formulation, which are critical for the success of molecular imprinting. , …”