Molecular simulation of nanoporous materials: Application to metal-organic frameworks, zeolites, and cyclodextrins

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...