用分子动力学模拟方法研究层孔与微孔磷酸铝化合 物中有机胺的模板作用: 指 导定向合成的有效途径

用分子动力学方法，研究了有机胺模板剂对二维层孔与三维微孔磷酸铝化合物的模板作用。依据主-客体间的非键相互作用能量，可以有效地预测出适于某一特定结构的有机胺模板剂。通过选择理论预测的有机胺分子作模板剂，在溶剂热体系中可以定向地合成出具有特定结构的化合物。这一工作对于微孔功能体系的分子工程学研究具有一定的指导意义。

Investigation of the templatng role of organic amines for the formation of layered and microporous aluminophosphates by molecular dynamics simulations

The templating role of organic amines for the formation of some layered and microporous aluminophosphates has been investigated by molecular dynamics simulations. In terms of the host - guest non -bonding interaction, some suitable template molecules can be well predicted for the formation of a given host. Through selection of the suitable templates, some compounds with specific structures can be rationally prepared in solvothermal system. This work will further assist in the molecular engineering of microporous functional materials.