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在软件Hyperchem7.5中,采用分子力学MM与PM3半经验法优化齐墩果酸(OA)与甲基丙烯酸(MAA)、丙烯酰胺(AM)的分子最低能量构象,计算各自电荷分布;采用AmberMM与PM3半经验法,模拟OA-MAA、OA-AM的结合,计算OA-MAA、OA-AM的结合力大小。分别以MAA、AM作为功能单体,采用本体聚合法制备OA-MIP_1、OA-MIP_2。通过结合动力学实验和等温吸附实验对OA-MIP_1、OA-MIP_2进行吸附性能评价。从模拟结果可看出,OA-MAA较易形成氢键,使得OA-MIP_1对OA吸附较快,而OA-AM形成较稳定氢键,结合力较强,使得OA-MIP_2拥有更大的平衡吸附量。静态吸附结果表明,OA-MIP_1在0.5h即可达到吸附平衡,而OA-MIP_2则需要2h;OA-MIP_1的平衡吸附量为145μmol·g~(-1),远低OA-MIP_2平衡吸附量345μmol·g~(-1)。这与计算机模拟的结果一致。研究结果表明,计算机模拟能应用于OA-MIPs合成前的功能单体筛选,能有效地提高OA-MIPs的研发效率。
In software Hyperchem7.5, the lowest energy conformations of oleanolic acid (OA), methacrylic acid (MAA) and acrylamide (AM) were optimized by MM and PM3 semi-empirical methods to calculate their charge distribution. And PM3 semi-empirical method to simulate the combination of OA-MAA, OA-AM, calculate the size of OA-MAA, OA-AM binding force. MAA and AM were respectively used as functional monomers to prepare OA-MIP_1 and OA-MIP_2 by bulk polymerization. The adsorption properties of OA-MIP_1 and OA-MIP_2 were evaluated by the combination of kinetic experiments and isothermal adsorption experiments. It can be seen from the simulation results that OA-MAA is more likely to form hydrogen bonds, making OA-MIP_1 adsorb OA faster, while OA-AM forms a more stable hydrogen bond and stronger binding force, making OA-MIP_2 have a greater balance Adsorption capacity. The results of static adsorption showed that OA-MIP_1 reached equilibrium at 0.5h, whereas OA-MIP_2 required 2h. The equilibrium adsorption capacity of OA-MIP_1 was 145μmol · g -1, far lower than that of OA-MIP_2 345μmol · g -1. This is consistent with the results of computer simulation. The results show that computer simulation can be applied to the screening of functional monomers before the synthesis of OA-MIPs, which can effectively improve the research and development efficiency of OA-MIPs.