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Molecular dynamics studies of ZnAl2O4 spinel

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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.

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Authors and Affiliations

  1. Dirección General de Servicios de Cómputo Académico, Universidad National Autonoma de México, Circuito Exterior Ciudad Universitaria Mexico, 04510, Mexico DF, Mexico

    Luis Javier Alvarez

  2. Departamento de Quimica, Universidad Autonoma Metropolitana-Iztapalapa, A v Michoacán y Purísima, Iztapalapa, 09340, Mexico DF, Mexico

    Pedro Bosch & Miguel Angel Valenzuela

  3. Instituto Mexicano del Petróleo, Eje Làzaro Cárdenas 152, CP07730, Mexico DF, Mexico

    Miguel Angel Valenzuela

Authors
  1. Luis Javier Alvarez
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  2. Pedro Bosch
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  3. Miguel Angel Valenzuela
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Javier Alvarez, L., Bosch, P. & Angel Valenzuela, M. Molecular dynamics studies of ZnAl2O4 spinel. Catal Lett 22, 361–372 (1993). https://doi.org/10.1007/BF00807245

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  • DOI: https://doi.org/10.1007/BF00807245

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