Molecular dynamics studies of chemical processes in zeolites

Delogu, Francesco and Demontis, Pierfranco and Suffritti, Giuseppe Baldovino and Tilocca, Antonio (1997) Molecular dynamics studies of chemical processes in zeolites. Il Nuovo cimento. D, Vol. 19 (11), p. 1665-1671. eISSN 1826-9893. Article.

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Abstract

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 photodissociated /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.

Item Type:	Article
ID Code:	464
Status:	Published
Refereed:	Yes
Uncontrolled Keywords:	Zeolites, molecular dynamics simulation, vibrational relaxation, diatomic molecule, recombination reaction, silicalite
Subjects:	Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:	001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:	Società Italiana di Fisica
eISSN:	1826-9893
Deposited On:	18 Aug 2009 10:02

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