| Title |
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Activated cation motions in zeolites
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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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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. : 2002
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| ISSN |
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0021-9606
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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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