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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https://tel.archives-ouvertes.fr/tel-00808487
Contributor : François-Xavier Coudert <>
Submitted on : Friday, April 5, 2013 - 3:14:04 PM
Last modification on : Saturday, April 20, 2019 - 7:32:02 PM
Long-term archiving on : Monday, April 3, 2017 - 10:56:39 PM

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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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