Description:

Tina Düren

Title:
Flexibility in MOFs explored using high pressure crystallography and molecular modelling

In her research, Tina uses molecular simulation techniques to design innovative porous materials with properties tailored for specific adsorption applications. She is looking at a wide range of applications from carbon capture and hydrogen purification to liquid phase adsorption, nanomedicine and heterogeneous catalysis. Reflecting the interdisciplinary nature of the research, collaborations with researchers across the world with a wide variety of expertise ranging from material chemists synthesising porous materials to engineers interested in their applications, play an important role.

Molecular simulation allows gaining molecular-level insight into adsorption and diffusion phenomena in nanoporous solids such as metal-organic frameworks (MOFs), zeolites and mesoporous oxides. Using molecular simulation, macroscopic adsorption properties such as the uptake of a gas or the mixture selectivity (a measure of how well a solid discriminates between different components in a mixture) can be predicted.

More importantly, the simulations yield a detailed picture on the molecular scale, which is not easily accessible with experimental methods but allows understanding the fundamentals and assessing which molecular-level properties are responsible for the performance of a porous solid. This insight is invaluable for finding promising materials for a particular application and ultimately can help to develop better materials. Molecular simulation also works hand-in-hand with experiments to characterise porous materials and to understand what is observed experimentally.

Recent work includes the description of adsorption induced flexibility in MOFs and zeolites, developing methods to accurately describe adsorption on open metal sites which can be exploited for carbon capture or the storage and release of biologically active molecules such as NO, and integrating molecular simulation results in process simulation tools to assess e.g. the suitability of MOFs for hydrogen purification, . Tina is also interested in modelling synthesis and self-assembly processes of porous solids especially metal-organic framework and periodic mesoporous silicas.