基于四氯二苯并-对-二噁英的分子印迹材料的计算机模拟研究  

Computer simulation of molecularly imprinted material based on tetrachlorodibenzo-p-dioxin

作　　者：谷雪贤[1] Gu Xuexian(College of Health Industry,Zhongshan Torch Polytechnic,Zhongshan 528436)

机构地区：[1]中山火炬职业技术学院健康产业学院,中山528436

出　　处：《化工新型材料》2021年第7期171-174,共4页New Chemical Materials

基　　金：广东省普通高校特色创新项目(2018GKTSCX079)。

摘　　要：二噁英类污染物是一种持久性的有机污染物。为了开发分离、检测二噁英类污染物的二噁英分子印迹材料,采用量子化学方法研究了模板分子四氯二苯并-对-二噁英与不同功能单体在不同配比、不同溶剂条件下的结合模式以及对应的结合能,筛选出最佳功能单体为四-乙烯基苯甲酸,最佳反应摩尔比为1∶4,最佳溶剂为环己烷。该模拟结果为二噁英分子印迹材料的开发及应用设计提供了理论指导。Dioxins are persistent organic pollutants.In order to develop dioxin molecularly imprinted materials for the separation and detection of dioxin pollutants,the template molecule tetrachlorodibenzo-p-dioxin and different functional monomers were studied using quantum chemistry methods.According to the binding mode and corresponding binding energy under different ratios and different solvents,the best functional monomer was selected as t VBA,the best reaction molar ratio was 1∶4,and the best solvent was cyclohexane.The simulation results provided theoretical guidance for the development and application design of dioxin molecularly imprinted materials.

关 键 词：四氯二苯并-对-二噁英 量子化学 分子印迹材料 计算机模拟 

分 类 号：TP15[自动化与计算机技术—控制理论与控制工程]