Il Nuovo Cimento D

, Volume 19, Issue 11, pp 1665–1671 | Cite as

Molecular dynamics studies of chemical processes in zeolites

  • F. Delogu
  • P. Demontis
  • G. B. Suffritti
  • A. Tilocca


The use of classical Molecular Dynamics simulations for the study of chemical processes in zeolites is discussed. Some examples including recent results on the diffusion of binary mixtures, on the energy relaxation of vibrationally excited molecules and on the recombination of photodissociatedI 2 molecule in silicalite are illustrated.

PACS 31.15.Qg

Molecular dynamics and other numerical methods 

PACS 31.70.Dk

Environmental and solvent effects 

PACS 82.30

Specific chemical reactions reaction mechanisms 

PACS 83.80.Pc

Inorganic materials: zeolites 

PACS 01.30.Cc

Conference proceedings 


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Copyright information

© Società Italiana di Fisica 1997

Authors and Affiliations

  • F. Delogu
    • 1
  • P. Demontis
    • 1
  • G. B. Suffritti
    • 1
  • A. Tilocca
    • 1
  1. 1.Dipartimento di ChimicaUniversità di SassariSassariItaly

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