Using the method of molecular dynamics, the templating effect between several organic amines and the 3d framework of the microporous aluminophosphate Al~4P~5O~2~0H·C~6N~2H~1~8(AlPO-HDA) was studied. In terms of the host-guest non-bonding interaction, several kinds of organic molecules were predicted potential in the formation of the 3D inorganic framework of AlPO-HDA. Using the theoretical predicted diethylenetriamine as template, Al~4P~5O~2~0H·C~4N~3H~1~5 (AlPO-DET) was prepared successfully under solvothermal condition. Powder XRD patterns, ICP and elementary analysis, FT-IR, ^2^7 Al and ^3^1P MAS NMR and TG analysis all suggest that AlPO-DET have the 3D opening framework analogous to that of AlPO-HDA. This work has demonstrated that the suitable template molecules can be successfully predicted for a given host opening framework in terms of energy calculation.

Key words: ALUMINOPHOSPHATE, MOLECULAR DYNAMICS, TEMPLATE AGENT, STRUCTURE CHARACTERISTICS