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Extraframework alumina in zeolites is considered by some authors to play a crucial role in the establishment of their reactivity. Charge transfer molecular dynamics simulations (CTMD) in the microcanonical ensemble of zeolite Y confirmed that catalytically active sites in zeolites are produced by the presence of extraframework alumina, and indeed, that it also is necessary to stabilize the zeolite...
A set of molecular dynamics simulations in the microcanonical ensemble has been performed in order to study the diffusion of lithium in γ-LiAlO 2 , since this material is considered as candidate material for tritium breeder for fusion reactors. In this system tritium release and diffusion depends on the diffusion of lithium. Radial distribution functions, diffusion coefficient and activation...
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