Title Combining the Monte Carlo technique with $^{29}SI$ NMR spectroscopy : simulations of cation locations in zeolites with various Si/Al ratios Author Maurin, G. Senet, P. Devautour, S. Gaveau, P. Henn, F. van Doren, V.E. Giuntini, J.C. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2001 Washington, D.C. , 2001 Subject Chemistry Source (journal) The journal of physical chemistry : B : materials, surfaces, interfaces and biophysical. - Washington, D.C., 1997, currens Volume/pages 105(2001) :38 , p. 9157-9161 ISSN 1089-5647 1520-5207 ISI 000171214200021 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract For the first time, the monovalent cation positions in a zeolite, i.e., mordenite, with increasing SI/Al ratios are calculated from combination of Monte Carlo techniques and Si-29 NMR spectroscopy. For each Si/Al ratio, a combination of solid-state Si-29 NMR and Monte Carlo simulations is used and leads to the proposal of a realistic structural model where the aluminum atoms are distributed among the four possible crystallographic sites. Then, the positions of the cations stabilizing the mordenite lattice are obtained by using Monte Carlo simulated annealing. The populations of the sites occupied by the cations and their variations with the Si/Al ratio predicted by the model are in very good agreement with those measured by thermally stimulated current spectroscopy on Na-mordenites. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000171214200021&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000171214200021&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000171214200021&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle