Distribution of sodium cations in Faujasite-type zeolite: A canonical parallel tempering simulation study
Article Abstract:
A method that enables one to take into account in the Monte Carlo simulations for the possible redistribution of extra framework cations upon adsorption of guest molecules is presented. The resulting distributions were found to be in very good agreement with both available experiments and the QC model of Mortier and co-workers.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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A simple model for predicting the Na(super +) distribution in anhydrous NaY and NaX zeolites
Article Abstract:
A simple model is used for predicting the way cations are distributed among the known crystalographic sites I, I, II, and III, in NaY and NaX faujasite zeolites. The existence of the extra site III experimentally reported in NaX is observed in these simulations.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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Diffusion of benzene in NaX and NaY zeolites studied by quasi-elastic neutron scattering
Article Abstract:
Quasi-elastic neutron scattering is used to study the diffraction of benzene in NaX and NaY zeolites. It was concluded that the activation energy for the diffusion in NaY, 33.7 kJ/mol, is about twice than in NaX, 17 kJ/mol, at low loading.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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