Caractérisation des oxydes nanoporeux contenant des ions lourds en milieu aqueux.

Abstract : Porous crystalline aluminosilicates such as cationic zeolites, are widely studied because of their adsorption, ion exchange and catalytic properties, which explain their use in many industrial applications. Examples of the latter, which involve in particular multivalent cations, include detergents/softeners, catalytic cracking, or decontamination. Such industrial applications of zeolites all exploit their adsorption properties, which vary as a function of the pore size, comparable to the adsorbing molecules, or chemical composition, which results in charges within the framework, and in turn strong binding or repulsive sites. Importantly, in such applications zeolites are hydrated. Water is involved in the microscopic processes and thus influences all properties of the material. Molecular modeling is a weapon of choice to predict and understand the microscopic properties of the hydrated material, which are difficult to access experimentally. More precisely, the present modeling work deals with the behavior of multivalent cations in hydrated zeolites, in collaboration with experimentalists. Our study on zeolite Y faujasite first allowed us to clarify the migration of sodium cations upon dehydration and to predict the cation localization in the hydrated material in the presence of divalent cations. Furthermore, we rationalized the coupled migration of cations and deformation of the framework upon water adsorption. To this end, we have developed a new method for the analysis of cation localization. The good performance of a polarizable force field demonstrated here paves the way for the study of the dynamics of the whole system, following in particular the simultaneous migration of cations and deformation of the framework. Such an approach could be later extended to other multivalent ions of industrial interest (rare Earths, f-block elements, ...).
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Wilfried Louisfrema. Caractérisation des oxydes nanoporeux contenant des ions lourds en milieu aqueux.. Matériaux. Université de recherche Paris Sciences Lettres, 2016. Français. ⟨tel-01460507⟩

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