Abstract
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 language | English |
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Pages (from-to) | 1140-1146 |
Number of pages | 7 |
Journal | kagaku kogaku ronbunshu |
Volume | 21 |
Issue number | 6 |
DOIs | |
Publication status | Published - 1995 |
Keywords
- Aluminophosphate
- Computer Graphics
- Molecular Dynamics
- Thermal Destruction
ASJC Scopus subject areas
- Chemistry(all)
- Chemical Engineering(all)