数据挖掘辅助定向合成──(Ⅰ)具有特定孔道结构的微孔磷酸铝

Rational Design and Synthesis Aided by Data Mining(Ⅰ)──Microporous Aluminophosphates with Specified Structure

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 .

This work presents the data mining research on the synthesis database of microporous aluminophosphates through decision tree. The results show that the organic amine templates play an important role in the formation of a specified framework. The analysis of decision tree rules presents the defined synthesis conditions for microporous aluminophosphates. We predict the suitable templates for the formation of aluminophosphates with 12-membered ring channel structure in theory. Parts of our results have been supported by computational simulations and further proven by the experiment.