Towards rational synthesis of microporous aluminophosphate AlPO₄-21 by hydrothermal combinatorial approach

A strategy toward the rational synthesis of microporous materials by combination of computational and combinatorial approach is presented. In terms of nonbonding interaction energies of host-guest calculated by the molecular dynamics simulations using Cerius² package, the templating abilities of various organic amines in the formation of microporous aluminophosphate AlPO₄-21 have been evaluated. The templating abilities of organic amines for the synthesis of AlPO₄-21 can be reasonably evaluated in terms of the nonbonding interaction energies of host-guest. The organic amines having lower interaction energies with framework, such as ethanolamine and trimethylamine, are suitable templates that can successfully direct the formation of aluminophosphate AlPO₄-21. The organic amines with higher interaction energies with the framework are not favorable for the formation of AlPO₄-21. Once the organic templates are selected, the combinatorial approach is an efficient method for rapid search of the crystallization conditions to the synthesis of target products. The application of computational simulation approach and combinatorial approach is helpful for the rational synthesis of materials with special structures or properties.