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Title
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Activated cation motions in zeolites
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Author
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Abstract
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| We apply a Monte Carlo technique specialized for the simulation of rare events to study the activated counterions motions in the aluminosilicate Na+-mordenite. Mean activation barriers are obtained from minimum energy paths calculated on realistic potential energy surfaces by using a Metropolis algorithm. Energy barriers for Na+ hops calculated for lattices with various Si/Al ratio are found in good agreement with the Na+ detrapping energies measured by thermally stimulated current spectroscopy. One shows that the dielectric activated motions of Na+ proceed between degenerated many-body ground states with different dipolar moment by either sequential or collective hopping motions. This provides a first microscopic description of dielectric relaxation measured in zeolites. (C) 2002 American Institute of Physics. |
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Language
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English
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Source (journal)
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The journal of chemical physics. - New York, N.Y.
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Publication
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New York, N.Y.
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2002
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ISSN
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0021-9606
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DOI
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10.1063/1.1494425
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Volume/pages
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117
:4
(2002)
, p. 1405-1408
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ISI
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000176758200001
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Full text (Publisher's DOI)
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