基于数据挖掘方法的开放骨架磷酸铝定向合成参数分析

Rational Synthetic Parameter Analysis of Open-framework AlPOs Based on Data Mining Method

开放骨架磷酸铝化合物是多孔晶体材料的一个重要家族。然而,这类材料的合成受到反应原料、凝胶组成、溶剂、模板剂、结晶温度和结晶时间等多个因素的影响。本文以吉林大学"无机制备与合成化学国家重点实验室"建立的开放骨架磷酸铝合成反应数据库为研究对象,采用最大权重最小冗余特征选择算法(Maximum weight and minimum redundancy,MWMR),在充分考虑合成参数自身的重要程度和合成参数之间的相关关系的前提下,分析了溶剂、模板剂等合成参数对于合成含有(8,6)元环结构开放骨架磷酸铝的影响。通过大量实验验证了该方法在开放骨架磷酸铝合成参数分析中的有效性,分析了合成参数对产物生成的影响。实验结果表明模板剂的几何参数、模板剂中C原子和N原子的个数比,溶剂的偶极距等参数可能对于该类结构的合成具有较为重要的影响。

Open-framework aluminophosphates（Al POs） is an important family of the porous crystal materials.However, the synthesis of the Open-framework aluminophosphates is affected by many parameters, such as reaction material, gel composition, solvent, template agent, crystallization temperature and crystallization time etc.Based on the ALPOs synthesis database, which established by the State Key Laboratory of Inorganic Synthesis and Preparative Chemistry of Jilin University, the work in this paper concentrates on analyzing the relationship between the synthetic parameters and the final product. In order to take both the importance and correlation of the features into consideration in the synthetic parameter analysis, we apply Maximum Weight and Minimum Redundancy（MWMR） to analyze the impact of solvent parameters and template parameters for the rational synthesis of（8,6）-ring-containing Al POs. The effectiveness of the method is demonstrated by extensive experiments.Furthermore, we also make some deep analyses about the relationship between the synthetic parameters and final products.The experimental results show that the geometric parameters of the of organic template, the nC/nNand the dipole moment of the solvent etc. may impact most for the final product of this kind of open-framework aluminophosphates.