An effective harmonic potential for aluminophosphate molecular sieves:: application to AlPO4-5

被引：15

作者：

Demontis, P

González, JG

Suffritti, GB

Tilocca, A

de las Pozas, C

机构：

[1] Univ Sassari, Dipartimento Chim, I-07100 Sassari, Italy

[2] CNIC, Direcc Quim, La Havana, Cuba

来源：

MICROPOROUS AND MESOPOROUS MATERIALS | 2001年 / 42卷 / 01期

关键词：

aluminophosphates; molecular sieves; molecular dynamics; empirical potentials; phase transitions;

D O I：

10.1016/S1387-1811(00)00313-9

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

In view of the simulation of the structural and vibrational behaviour of aluminophosphate molecular sieves and its long time scale influence on diffusive and reactive processes, an effective harmonic potential has been developed. The model was applied to the microporous aluminophosphate AlPO4-5. The simulated structural properties and the vibrational spectrum agree unexpectedly well with the experimental data and give suggestions for the interpretation of some features of the AlPO4-5 structure. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：103 / 111

页数：9

共 26 条

[1]

ALLEN MP, 1994, COMPUTER SIMULATION, P23

[2] DIFFUSION ANOMALY IN SILICALITE AND VPI-5 FROM MOLECULAR-DYNAMICS SIMULATIONS [J].