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Molecular modeling of physico-chemical properties in microporous solids

  • Gaillac, Romain
Publication Date
Jun 19, 2018
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During my PhD I conducted studies based on molecular simulation methods to study two types of materials: zeolites, already used industrially and Metal-Organic Frameworks (MOFs), which present a lot of potential for applications, though their commercial use is still to be developed. Zeolites, known since 1756 and synthesized since the 40s, have not been much studied in terms of their mechanical behaviour until less than 15 years ago. Yet some of these porous aluminosilicates have fascinating mechanical properties called anomalous properties, such as negative linear compressibility or auxeticity. Using a large structural database of hypothetical zeolites, I linked their structural descriptors and mechanical properties and developed a methodology allowing to screen this type of materials looking for auxeticity.MOFs have essentially been studied as crystalline materials. Yet their amorphization is very interesting whether to study its mechanism or for potential applications of the amorphous phases obtained. I have been interested in characterizing the melting and quenching of some of these materials. In particular, using quantum molecular simulations, I unraveled the mechanism behind the melting, characterized the nature of the liquid phase and showed the links between the initial topology, the melting behaviour and the resulting glass-like phase. I also modelled the filling of one of these materials with carbon dioxide, its influence on the melting and the way it could be trapped inside the amorphous phase.

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