Babaeipour Valiollah, Jabbari Farzaneh
Faculty of Chemistry and Chemical Engineering, Malek Ashtar University of Technology, Tehran, Iran.
Nanotechnology and Advanced Materials Department, Materials and Energy Research Center (MERC), P.O. Box: 31787-316, Tehran, Iran.
Polym Bull (Berl). 2023 Apr 7:1-18. doi: 10.1007/s00289-023-04774-w.
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.
近年来，分子印迹聚合物（MIPs）因其结构可预测性、识别特异性、广泛适用性以及稳定性、简易性和低成本而备受关注。在本研究中，首先通过分子动力学模拟了二吡啶甲酸（DPA）分子印迹聚合物的预聚合过程。然后，选择合适的用于印迹的功能单体分子，并评估其与DPA分子的分子间键合。选择了2-乙烯基吡啶、丙烯酸（AA）和甲基丙烯酸（MAA）作为单体，其势能分别为3.93千卡/摩尔、3.15千卡/摩尔和2.78千卡/摩尔。最后，估计了官能团形成氢键的能力，并通过本体聚合法合成了分子印迹聚合物（MIPs）和非印迹聚合物（NIPs）。使用MAA和AA作为功能单体来识别DPA分子。利用扫描电子显微镜（SEM）研究了MIP和NIP的形态。评估了它们对DPA分子和吡啶甲酸（PA）分子的吸附性能以及合成聚合物的印迹因子。结果表明，制备的MIPs可用于传感器结构，合成过程是显著影响聚合物性能的关键因素。基于AA单体的MIP比基于MAA单体的MIP表现出更高的吸附速率/容量和最大印迹因子。
