具有特定孔道结构的分子筛骨架的设计

引入“禁区”的概念用于设计具有特定孔道的分子筛骨架结构，在模拟中，首先在某一设定晶胞中定义一个圆柱形禁区(类似分子筛中的孔道)，然后向禁区外投入独立T原子，根据对称性、原子间距不小于3．0A(Si～Si)的限定条件产生等效原子，用Cerius^2建立骨架模型，并进行结构修正，通过改变禁区半径、独立T原子数及晶胞参数，在P6／mmm(no．191)空间群中成功地设计了大量不同拓扑结构的分子筛骨架，其中既有已知骨架，如：LTL、MWW、DOH、DFO等，又包括很多结构新颖、能量合理的理论结构，这种方法为快速寻找具有特定孔道的新颖分子筛骨架结构提供了有效的途径，有利于分子筛材料的定向设计与合成。

Design of Zeolite Frameworks with Defined Pore Structures

A simple and efficient computational method has been developed for generating zeolite frameworks with defined pore structures through introducing the concept of forbidden zones. Forbidden zones, corresponding to a desired porous pattern, are first defined in a unit cell and then atoms are inserted based on specified symmetries and distance constraints, that is, the distance between any two atoms is no less than 3.0 ?(Si-Si). The structure models are built up and refined using the Cerius~2 package. Assuming the space group of P6/mmm(no.191), through combination the different radius of pore sizes, number of unique T atoms and unit cells, known zeolite structures, including DFO, DOH, LTL and MWW, as well as a number of theoretical frameworks with novel structures and reasonable potential energies have been designed. This method has provided a straightforward and efficient search for new zeolite frameworks with defined pore structures, which will greatly assist in the rational design and synthesis of zeolite materials.