Molecular Simulation of Thermal Destruction Processes in Aluminophosphates

Hideo Yamano, Yasunori Oumi, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review


The thermal destruction process of AlPO4-5 and VPI-5 was investigated by using molecular dynamics and computer graphic methods. The mobility of atoms in AlPO4-5 was increased and the framework became unstable as the temperature increased. Finally the framework transformed into an amorphous phase. During this process, bonds between Al and O were frequently broken or formed, P-O bonds were, however, scarcely changed. This indicates that the Al-O bond in the framework is weaker than the P-O bond. AlPO4-5 has only one T (T = Al or P) site, whereas three crystallographically distinct T sites are located in VPI-5. Thus, we also investigated dynamic differences between Al atoms located in distinct T sites during the thermal destruction process of VPI-5. It was found that Al-O bonds formed by Al atoms at the T 1 site are most apt to be broken.

Original languageEnglish
Pages (from-to)1140-1146
Number of pages7
Journalkagaku kogaku ronbunshu
Issue number6
Publication statusPublished - 1995


  • Aluminophosphate
  • Computer Graphics
  • Molecular Dynamics
  • Thermal Destruction

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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