- Application of molecular simulation to the design and development of nanoporous materials
- Metal-organic frameworks as novel adsorbents
Molecular simulations are not only capable of quantitative predictions but also provide a detailed picture on the molecular scale which helps understanding how the properties of an adsorbent on the nanoscale influence adsorption and diffusion in this material. This knowledge can then be incorporated in the development of tailored adsorbents.
Adsorption belongs to the major unit operations in the chemical and petrochemical industry. Porous adsorbents with well-controlled structures and properties on the nanoscale are extremly valuable because of their ability to discriminate between adsorbed molecules. Tailoring of porous materials for specific adsorption applications has proceeded largely in an empirical fashion rather than by design. Porous metal-organic frameworks are a new class of materials synthesised in a self-assembly process from different building blocks and generally consist of metal vertices interconnected by organic linker molecules. Systematic incorporation of functional gorups offers the possibility for tailoring the materials for specific adsorption applications.
The large variety of possible linker and corner units results in a large number of metal-organic frameworks. In order to choose candidate materials and optimise them for a given gas separartion or storage task, a rational design strategy is needed. My research involves developping a computational design strategy that establishes the relationship between building blocks and framework topology and the resulting adsorption performance.