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Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (9): 1651.

• Articles • Previous Articles     Next Articles

Molecular Dynamics Study of the Templating Abilities of Organic Amines in 2D Layered Aluminophosphates with Al3P4O163- Stoichiometry

LI Yi, MIAO Peng, LI Ji-Yang, YU Ji-Hong, YAN Wen-Fu, XU Ru-Ren   

  1. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130023, China
  • Received:2001-10-22 Online:2002-09-24 Published:2002-09-24

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Abstract: The templating abilities of various organic amines in the formation of 2Dlayered aluminophosphates with Al3P4O163- 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 VDWenergy, 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 2Dlayered aluminophosphate, Al3P4O16·1.5H3NC6H10NH3, was synthesized successfully under solvothermal conditions. This work will further assist the rational synthesis of layered and microporous materials.

Key words: Layered aluminophosphates, Host-guest non-bonding interaction, Rapid Monte Carlo method, Molecular dynamics, Templates

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