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...

Ammonia/ionic liquid based double-effect vapor absorption refrigeration cycles driven by waste heat for cooling in fishing vessels

To use high-temperature waste heat generated by diesel engines for onboard refrigeration of fishing vessels, an ammonia-based double-effect vapor absorption refrigeration cycle is proposed. Non-volatile ionic liquids are applied as absorbents in the double-effect absorption system. In comparison to systems using ammonia/water fluid, the...

Molecular simulation of NH₃/ionic liquid mixtures for absorption heat pump cycles

Force Field based Monte Carlo (MC) simulations are conducted to predict the performance of an absorption heat pump cycle involving NH3/ionic liquid (IL) (refrigerant/absorbent) as working pair. To investigate the thermodynamic performance of the cycle, various properties such as the enthalpy of absorption, heat capacity, and solubility of...