Molecular simulation of nanoporous materials

Application to metal-organic frameworks, zeolites, and cyclodextrins

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In this thesis, molecular simulations of porous materials are performed, ranging from testing theories using simple models to predicting thermodynamic properties of realistic complex systems. Porous materials such as zeolites, MOFs, and cyclodextrins (CDs) are studied for waste water treatment and energy related applications. The purpose of the presented studies is twofold: (1) identify the best performing materials for a specific application from a large pool of structures, (2) obtain molecular insight into the molecular level phenomena involved in a specific application. These studies aim to provide guidance for experimentalist in finding new, better performing materials, and a more detailed understanding of the involved phenomena...