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

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..