摘要
采用分子模拟技术,研究水杨酸分子制备印迹聚合物过程中,水杨酸(SA)与不同功能单体之间的结合能。作者等先计算水杨酸与常用功能单体之间的结合能,再选出适合制备水杨酸分子印迹聚合物的功能单体。其次详细讨论丙烯酰胺(AM)和甲基丙烯酸(MAA)与SA的结合能以及聚合物与水杨酸分子之间的结合能。发现,(1)制备分子印迹聚合物过程中,水杨-酸的作用功能基团是-COOH,AM、MAA的作用功能基团分别是-NH_2、-COOH。(2)SA与AM形成的复合物结合能大于与MAA形成复合物的结合能。由此,推断以AM为功能单体的水杨酸分子印迹聚合物,比以MAA为功能单体的水杨酸分子印迹聚合物的吸附量大,与实验结果一致。
The main objective of this research was to apply molecular simulation technology to understand intermoleeular interactions between salicylic aeid（SA） and different functional monomers in molecular imprinted polymer. The interaction energies between SA and a series of commonly used functional monomers were calculated respectively. And the suitable functional monomers for MIPs of SA were chosen according to the interaction energies. Furthermore, the interaction energies between SA and functional monomers or their polymers in presence of solvents were also calculated respectively. It showed that the interacting functional groups of SA are -COOH and -OH, and the functional groups of MAA and AM are -COOH and -NH2. Simulation result was consistent with the experimental result in document.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2008年第12期1577-1580,共4页
Computers and Applied Chemistry
基金
江苏省"青蓝工程"资助项目(QLG02020002)
关键词
水杨酸
分子印迹聚合物
分子模拟
吸附
salicylic acid （SA）, molecularly imprinted polymers （MIPs）, molecular simulation
