Molecular Dynamics Study of the Templating Abilities of Organic Amines in 2D Layered Aluminophosphates with Al₃P₄O^3-₁₆ Stoichiometry

The templating abilities of various organic amines in the formation of 2D layered aluminophosphates with Al₃P₄O^3-₁₆ stoichiometry were investigated by the combination of molecular dynamics simulation and the rapid Monte Carlo approaches. In terms of the host-guest non-bonding interaction energies (including VDW energy, H-bond energy and Coulomb energy), some experimental phenomena can be well explained, and some suitable templates for a given inorganic layers can also be predicted. By choosing the theoretically predicted organic amine as template, a new 2D layered aluminophosphate, Al₃P₄O₁₆ · 1. 5H₃NC₆H₁₀NH₃, was synthesized successfully under solvothermal conditions. This work will further assist the rational synthesis of layered and microporous materials.