Molecular Simulation of Soft Porous Crystals
Lundi 9 mai 2016 14:00
- Duree : 1 heure
Lieu : Conference room - LIPhy - Bât E - 140 Avenue de la Physique - St Martin d’Hères. Accès par interphone, appeler le secrétariat
Orateur : François-Xavier COUDERT (CNRS & Chimie ParisTech)
A large number of Metal–Organic Frameworks (MOFs) exhibit deformations of large amplitude induced by physical or chemical stimuli. These materials, termed Soft Porous Crystals, undergo swelling, pore opening/closing, and structural transitions under changes of temperature, mechanical stress, guest adsorption, electric fields, etc. They have attracted a lot of attention from materials scientists, who explore their potential practical applications (e.g. as sensors or nanoswitches) and try to engineer crystals with targeted properties.
Our team has built a “toolbox” of theoretical approaches to shed light into these materials’ properties, and in particular to address the interplay between the phenomena of adsorption, deformation and reactivity of these materials. Such tools include molecular simulation methods and algorithms for the understanding of the mechanical and hydrothermal stability of these materials, as well as thermodynamic models to understand the adsorption-induced structural transitions, and the coadsorption and separation properties of Soft Porous Crystals. We strive to use these various methods to provide a coherent description of Soft Porous Crystals from the unit cell scale all the way to the behavior of the whole crystal.
Contact : cyril.picard@univ-grenoble-alpes.fr
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