Molecular simulation of nanoporous materials

Application to metal-organic frameworks, zeolites, and cyclodextrins

Doctoral thesis (2022)

Authors

M. Erdös Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2022 M. Erdös
DOI
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https://doi.org/10.4233/uuid:13c4cd9c-a386-49f8-a68b-ab9ef4d65ab6
Diffusion Porous materials Molecular Simulation Adsorption Computational Screening
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Published Date

2022

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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...