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    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1405-1408 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 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. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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