Molecular simulation of tunable materials

Metal-organic frameworks & ionic liquids theory & application

Doctoral thesis (2019)

Authors

T. Becker Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2019 T. Becker
DOI
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https://doi.org/10.4233/uuid:d522cf97-f0b0-4506-8aa5-4b80ec5de723
Monte Carlo Metal-Organic Framework Polarization Molecular Simulation Adsorption Ionic Liquid Force Field Absorption Refrigeration
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Published Date

2019

Language

English

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Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

Abstract

Undoubtedly, materials that can be tuned on a molecular level offer tremendous opportunities. However, to understand and customize such materials is challenging. In this context, molecular simulation can be helpful. The work presented in this thesis deals with two types of materials, Metal-Organic Frameworks and Ionic Liquids, and the study with molecular simulation to determine their potential for specific gas separations. For the prediction of their behavior and relevant materials properties with molecular simulation, force fields of sufficient quality are required..