Molecular simulation of tunable materials: Metal-organic frameworks & ionic liquids theory & application

Tim Becker

Research output: ThesisDissertation (TU Delft)

31 Downloads (Pure)

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..
Original languageEnglish
Awarding Institution
  • Delft University of Technology
Supervisors/Advisors
  • Vlugt, T.J.H., Supervisor
  • Dubbeldam, David, Advisor
Award date13 Dec 2019
Print ISBNs978-94-6366-215-4
DOIs
Publication statusPublished - 2019

Keywords

  • Metal-Organic Framework
  • Ionic Liquid
  • Molecular Simulation
  • Monte Carlo
  • Force Field
  • Polarization
  • Adsorption
  • Absorption
  • Refrigeration

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