Print Email Facebook Twitter Molecular simulation of tunable materials Title Molecular simulation of tunable materials: Metal-organic frameworks & ionic liquids theory & application Author Becker, T. (TU Delft Engineering Thermodynamics) Contributor Vlugt, T.J.H. (promotor) Dubbeldam, D. (copromotor) Degree granting institution Delft University of Technology Date 2019-12-13 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.. Subject Metal-Organic FrameworkIonic LiquidMolecular SimulationMonte CarloForce FieldPolarizationAdsorptionAbsorptionRefrigeration To reference this document use: https://doi.org/10.4233/uuid:d522cf97-f0b0-4506-8aa5-4b80ec5de723 ISBN 978-94-6366-215-4 Part of collection Institutional Repository Document type doctoral thesis Rights © 2019 T. Becker Files PDF dissertation_Tim_Becker_web.pdf 14.02 MB Close viewer /islandora/object/uuid:d522cf97-f0b0-4506-8aa5-4b80ec5de723/datastream/OBJ/view