Abstract

Self-assembled functional materials have emerged as an extensive class of materials with an extraordinary degree of variability. On a fundamental level, self-assembled materials symbolise the beauty of chemical structures and the possibility of modifying their individual chemical and physical properties. In particular, metal-organic frameworks (MOFs), one of the most exciting developments in recent porous-materials science, have received great attention as an attractive way of combining structural diversity with multiple organic functionalities. MOFs are known for their extraordinarily porosities, being able to reach apparent surface areas up to 8,000 m2 per gram of material. The fundamental understanding of the specific properties of these systems presents a critical importance in the necessary shift from today’s fossil-based energy economy to a more sustainable economy based on hydrogen and renewable energy, as well as medicine applications, where nanotechnology has a fundamental impact to revolutionise cancer diagnosis and therapy. The fundamental understanding of the adsorption phenomena is crucial for the design of new porous materials and MOFs and the study of their performance in industrial applications. In my research, I combine molecular computational techniques with a range of experimental techniques that include gas adsorption, neutron and X-Ray diffraction and in vitro studies for drug delivery applications. This combination of techniques presents several benefits. Firstly, experimental characterisation is crucial for an application under realistic conditions. On the other hand, simulations provide a detailed picture on the molecular scale that is not easily accessible from experimental methods. This allows studying in detail how the structure influences the adsorption performance and therefore forms an essential part in the identification and design of promising materials.