Outils théoriques pour l'adsorption dans les matériaux nanoporeux cristallins

Abstract : I use and develop theoretical chemistry models and molecular simulation methods in order to study fluid adsorption in nanoporous cristalline materials, focussing on three main aspects. First, I have developped analytical statistical thermodynamics models describing the interplay between fluid adsorption and host solid structural transitions. These models help rationalize and predict the occurrence of adsorption and pressure-induced phase transitions in flexible metal-organic frameworks, in the multi-parameter space of gas pressure, gas mixture composition, temperature and mechanical stress. Secondly, I used molecular simulation methods to study the properties of these flexible MOFs, and their adsorption properties. I used a large gamuth of methods including quantum chemistry calculations, ab initio dynamics, and forcefield-based Monte Carlo simulations to that aim. I also developped non-Boltzmannian Monte Carlo methods specifically tailored for these issues of adsorption in systems of widely varying volume. Finally, I have performed some studies of hydrothermal and mechanical stability of both flexible and nonflexible MOFs.
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Chimie théorique et/ou physique. Université Pierre et Marie Curie - Paris VI, 2013
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https://tel.archives-ouvertes.fr/tel-00808487
Contributeur : François-Xavier Coudert <>
Soumis le : vendredi 5 avril 2013 - 15:14:04
Dernière modification le : mercredi 28 septembre 2016 - 16:16:20
Document(s) archivé(s) le : lundi 3 avril 2017 - 22:56:39

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François-Xavier Coudert. Outils théoriques pour l'adsorption dans les matériaux nanoporeux cristallins. Chimie théorique et/ou physique. Université Pierre et Marie Curie - Paris VI, 2013. 〈tel-00808487〉

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