Design Of Inorganic Microporous Structures

Zeolites and open-framework aluminophosphates are an important class of materials in the family of microporous compounds. They have been widely applied in the field of catalysis, adsorption, exchange, separation, and host-guest assembly. The rational synthesis of microporous materials is an important branch of today's molecular sieve research. The prerequisite of rational synthesis of microporous compounds is to design of ideally feasible structures based on functional request. Therefore, the development of methods for structure design is becoming more and more important. In this dissertation, we describe the design of zeolite frameworks with defined pore geometry through constraint assembly of atoms and the prediction of open-framework aluminophosphate structures using AASBU method with Lowenstein's constraint.Using the method of constraint assembly of atoms, we have generated a series of zeolite frameworks with 1-D, 2-D, 3-D intersecting channels, and even chiral frameworks with helical channels. The key difference of our method with others' is the introduction of the "forbidden zone". Here, the forbidden zone corresponds with the channel in the zeolite. During the whole simulation, all the T atoms are...