Print Email Facebook Twitter Molecular simulation of nanoporous materials Title Molecular simulation of nanoporous materials: Application to metal-organic frameworks, zeolites, and cyclodextrins Author Erdös, M. (TU Delft Engineering Thermodynamics) Contributor Vlugt, T.J.H. (promotor) Moultos, O. (copromotor) Degree granting institution Delft University of Technology Date 2022-06-13 Abstract 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... Subject Porous materialsMolecular SimulationAdsorptionDiffusionComputational Screening To reference this document use: https://doi.org/10.4233/uuid:13c4cd9c-a386-49f8-a68b-ab9ef4d65ab6 Part of collection Institutional Repository Document type doctoral thesis Rights © 2022 M. Erdös Files PDF dissertation_Mate_Erdos.pdf 53.09 MB Close viewer /islandora/object/uuid:13c4cd9c-a386-49f8-a68b-ab9ef4d65ab6/datastream/OBJ/view