Publication
Title
Activated cation motions in zeolites
Author
Abstract
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.
Language
English
Source (journal)
The journal of chemical physics. - New York, N.Y.
Publication
New York, N.Y. : 2002
ISSN
0021-9606
Volume/pages
117:4(2002), p. 1405-1408
ISI
000176758200001
Full text (Publisher's DOI)
UAntwerpen
Publication type
Subject
External links
Web of Science
Record
Identification
Creation 12.07.2012
Last edited 17.07.2017