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Modélisation de l'adsorption dans les matériaux nanoporeux flexibles

Abstract : Metal Organic Frameworks exhibit new and fascinating adsorption properties and flexibility. The coupling between those two aspect plays an important role to explain their behavior under adsorption of a fluid. This thesis aims at providing methods that are adapted to the study of these physical systems. In a first part, I present a method based on the calculation of a generalized density of states in the osmotic ensemble. This method enables us to efficiently obtain all thermodynamical quantities, and most specifically adsorption isotherms, adsorption-induced structural deformations, as well as the hysteresis observed during an adsorption-desorption cycle. In the second part, a analytical thermodynamical model has been developed to understand the behavior of flexible nanoporous materials under adsorption. This approach enables us in particular to derive a large number of informations from experimental datas.
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Contributor : François-Xavier Coudert <>
Submitted on : Tuesday, January 7, 2014 - 10:31:31 AM
Last modification on : Monday, December 14, 2020 - 9:52:30 AM
Long-term archiving on: : Monday, April 7, 2014 - 10:56:36 PM


  • HAL Id : tel-00924733, version 1


David Bousquet. Modélisation de l'adsorption dans les matériaux nanoporeux flexibles. Chimie théorique et/ou physique. Université Pierre et Marie Curie - Paris VI, 2013. Français. ⟨tel-00924733⟩



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