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PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
37
pubmed:dateCreated
2006-9-14
pubmed:abstractText
Molecular dynamics simulations have been carried out to address the question of cation migration upon adsorption of methanol in NaY and NaX faujasite systems as a function of the loading. For NaY, it has been shown that, at low and intermediate loadings, SII cations can migrate toward the center of the supercage due to strong interactions with the adsorbates, followed by a hopping of SI' from the sodalite cage into the supercage to fill the vacant SII site. A SI' cation can also migrate across the double six ring and takes a SI' vacant position. SI cations mainly remain trapped in their initial sites whatever the loading. At high loading, only limited motions are observed for SII cations due to steric effects induced by the presence of adsorbates within the supercage. For NaX, the SIII' cations which occupy the most accessible adsorption sites are significantly moving upon coordination to the methanol molecules; the extent of this mobility exhibits a maximum for 48 methanol molecules per unit cell before decreasing at higher loadings due to steric hindrance. In addition, the SI' and SII cations remain almost trapped in their initial sites whatever the loading. Indeed, the most probable migration mechanism involves SIII' cation displacements into nearby SIII' sites.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Sep
pubmed:issn
1520-6106
pubmed:author
pubmed:issnType
Print
pubmed:day
21
pubmed:volume
110
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
18447-54
pubmed:year
2006
pubmed:articleTitle
Cation migration upon adsorption of methanol in NaY and NaX faujasite systems: a molecular dynamics approach.
pubmed:affiliation
Laboratoire LPMC, UMR CNRS 5617, Université Montpellier II, Pl. E. Bataillon, 34095 Montpellier Cedex 05, France. gmaurin@lpmc.univ-montp2.fr
pubmed:publicationType
Journal Article