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Simulation moléculaire multi-échelles de l'adsorption de fluides dans les matériaux nanoporeux flexibles

Abstract : Nanoporous materials are a very rich family of materials, where one can find compounds as diverse as zeolites, clays, MOFs (Metal-Organic Frameworks), etc. These materials are traditionally used for there very high adsorption capacity of gaz; as well as in heterogeneous catalysis. They present a wide variety of thermomechanical behavior: amongst other one can mention negative thermal expansion, negative linear compressibility, auxeticity, ... Adsorption in these flexible porous crystal is coupled to a framework deformation, and more generally to a modification of they mechanical properties. Studies of this adsorption-deformation coupling are hard to carry from both an experimental and a theoretical point of view. The goal of this thesis is to develop and apply innovative molecular simulation methods to the study of intrusion of liquids under high pressure in flexible porous crystals. These results will allow to improve the design and functionality of nanoporous materials with applications in energy storage or shocks adsorption, by improving the understanding of the influence of flexibility on intrusion at a microscopic scale.
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Submitted on : Wednesday, June 10, 2020 - 5:00:14 PM
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Guillaume Fraux. Simulation moléculaire multi-échelles de l'adsorption de fluides dans les matériaux nanoporeux flexibles. Autre. Université Paris sciences et lettres, 2019. Français. ⟨NNT : 2019PSLEC004⟩. ⟨tel-02863910⟩

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