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Modélisation moléculaire des propriétés physico-chimiques de matériaux microporeux

Abstract : During this PhD, we perform studies based on numerical simulation (Ab initio molecular dynamics for instance) of physico-chemical properties for crystalline adsorbents industrially used, like zeolites,or could be used someday, like hybrid materials or MOFs (Metal–Organic Frameworks). We are primarily interested in adsorption properties of molecular fluids and their mixtures but also in the mechanical and thermal behaviors of nanoporous solids. The aim is to reveal relationships between molecular structures and properties, via multiscale modeling, to construct a rational design approach for such materials.
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Romain Gaillac. Modélisation moléculaire des propriétés physico-chimiques de matériaux microporeux. Autre. PSL Research University, 2018. Français. ⟨NNT : 2018PSLEC005⟩. ⟨tel-01820463v2⟩

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