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采用决策树方法对微孔磷酸铝的合成反应数据库进行了数据挖掘研究 ,结果表明 ,有机胺模板剂的属性对特定孔道的生成起着至关重要的作用 .进一步分析得到合成十二元环 Al PO4-5微孔磷酸铝的约束条件 ,并从理论上预测出用于合成十二元环 Al PO4-5微孔磷酸铝的一系列新的有机胺模板剂 .部分理论分析结果得到了分子力学计算的有力支持 ,并被合成实验所验证 .
The data mining of microporous aluminophosphate synthesis database was carried out by using decision tree method. The results show that the properties of organic amine templating agent play a crucial role in the formation of specific channels. Further analysis of the synthesis of twelve-membered ring Al PO4-5 microporous aluminum phosphate constraints and theoretically predicted a series of new organic amine templating agents for the synthesis of 12-membered ring Al PO4-5 microporous aluminum phosphate.Partial theoretical analysis results obtained molecular mechanics Calculated strong support, and was verified by synthetic experiments.