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通过分子模拟研究模板分子与功能单体的相互作用,可以缩短优化时间,为选取合适的功能单体以及模板分子/功能单体比例提供依据。本研究以山奈酚为模板分子,通过分子模拟优化实验条件,确定以甲基丙烯酸(MAA)为最优的功能单体,山奈酚/MAA最佳比例为1:4(w/w)。此外,以二苄基三硫代碳酸酯(DBTTC)为可逆加成-链断裂转移剂,乙二醇二甲基丙烯酸酯(EDMA)为交联剂,实现了仅需优化引发剂和可逆加成-断裂链转移聚合(RAFT)试剂即可制得性能优异的山奈酚分子印迹整体柱。此整体柱对山奈酚和相似物槲皮素的分离度珔R为1.52,相对标准偏差为1.8%。实验结果表明,分子模拟计算简化了实验步骤,以DBTTC为RAFT试剂得到了具有更好形态和结构的分子印迹整体柱。
Through the molecular simulation study of the interaction between the template molecule and the functional monomer, the optimization time can be shortened and the basis for selecting the appropriate functional monomer and template molecule / functional monomer ratio can be provided. In this study, kaempferol was used as a template to optimize the experimental conditions by molecular simulation. The optimum monomer ratio of MAA was 1: 4 (w / w). In addition, dibenzyl trithiocarbonate (DBTTC) is a reversible addition-chain transfer agent and ethylene glycol dimethacrylate (EDMA) is a cross-linking agent, which only needs to optimize the initiator and reversible addition Into - fracture chain transfer polymerization (RAFT) reagent can be prepared Kaempfer molecular imprinting monolith. The separation of kaempferol and kerosene from the monolith was 1.52 with a relative standard deviation of 1.8%. The experimental results show that the molecular simulation simplifies the experimental procedure and the molecularly imprinted monolith with better morphology and structure is obtained by using DBTTC as RAFT reagent.