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Catalysis Letters

, Volume 22, Issue 4, pp 361–372 | Cite as

Molecular dynamics studies of ZnAl2O4 spinel

  • Luis Javier Alvarez
  • Pedro Bosch
  • Miguel Angel Valenzuela
Article

Abstract

Molecular dynamics simulations of ZnAl2O4 spinel have been carried out at 300 and 800 K. Comparison with experimental data shows that at low temperature the most favorable configuration is that of a mixed spinel. As temperature increases the structural transformation becomes more evident. A detailed interpretation of the experimental vibrational spectrum and radial distribution functions is obtained.

Keywords

Molecular dynamics ZnAl2C4 spinel structure XRD IR 

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Copyright information

© J.C. Baltzer AG, Science Publishers 1993

Authors and Affiliations

  • Luis Javier Alvarez
    • 1
  • Pedro Bosch
    • 2
  • Miguel Angel Valenzuela
    • 2
    • 3
  1. 1.Dirección General de Servicios de Cómputo AcadémicoUniversidad National Autonoma de México, Circuito Exterior Ciudad Universitaria MexicoMexico DFMexico
  2. 2.Departamento de QuimicaUniversidad Autonoma Metropolitana-Iztapalapa, A v Michoacán y Purísima, IztapalapaMexico DFMexico
  3. 3.Instituto Mexicano del PetróleoEje Làzaro Cárdenas 152Mexico DFMexico

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