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Simulation moléculaire des propriétés des zéolithes cationiques : Propriétés thermodynamiques et propriétés structurales

Abstract : Zeolites are alumino-silicates materials whose pores have a characteristic size comparable to the size of various organic or inorganic molecules. They have some interesting adsorption and catalytic properties, whose are widely used in industrial processes. Molecular modelling of zeolitic properties is important for different point of view. For an industrial point of view, it can help the choice of a more adapted material for an given application ; for a fundamental point of view, the highly ordered structure of zeolites make them ideal tests systems to compare modelling and experimental results. This thesis is part of a collaboration between the Laboratoire de Chimie Physique d'Orsay and IFP - new energy. Several simulation methods have been developped to modelise, understand and predict various structural characteristics and properties of cationic zeolites : adsorption selectivity of water and hydrocarbons (in particular for baryum faujasites), extraframework cations location, aluminum atoms siting in the framework, ionic exchange properties (NaY and NaX faujasites) and framework flexibility. Models and methods available allow to study materials containing monovalent but also divalent cations, monocationic and bicationic samples.
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https://tel.archives-ouvertes.fr/tel-00517043
Contributor : Marie Jeffroy <>
Submitted on : Monday, September 13, 2010 - 2:14:31 PM
Last modification on : Wednesday, October 14, 2020 - 4:00:27 AM
Long-term archiving on: : Tuesday, October 23, 2012 - 4:05:10 PM

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Marie Jeffroy. Simulation moléculaire des propriétés des zéolithes cationiques : Propriétés thermodynamiques et propriétés structurales. Autre. Université Paris Sud - Paris XI, 2010. Français. ⟨tel-00517043⟩

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