Chemistry of Complex Materials
Understanding and controlling the chemistry of materials is essential for the development of a range of industrially and environmentally important processes. Examples range from energy-relevant materials and catalytically active surfaces to liquid-solid interfaces with biologically important functions. Remember: 90% of all chemicals produced worldwide in chemical industries are manufactured with the help of catalysts. Understanding and improving their functionality just a little bit will have an enormous impact.
List of projects
- Chemistry of complex materials
- Non-adiabatic chemical processes:chemistry beyond the Born-Oppenheimer approximation
Prof. Kersti Hermansson
Department of Chemistry, UU
- Develop models, methods and computer codes to describe complex dynamical materials fast and accurately
- Develop advanced force-fields and automatized parametrizatio
- Improve the catalytic functionality of materials surfaces and nanoparticles.
For experimentalists in the field of materials science, a particle with a diameter of, say, 5 nm (some 5000 atoms) is very small. However, even for such small particles, fully quantum-mechanical calculations are totally unfeasible. And going beyond static properties makes the situation even more unwieldy. To push the boundaries of e-science closer to realistic applications, development of methods is needed, from the electronic scale to coarse-grained simulations. In particular, we must find ways to combine methods in a powerful and creative fashion to bridge the different time and length gaps in a seamless fashion. We are developing a multiscale approach to unravel the chemistry of complex materials and their surfaces, e.g. in heterogeneous catalysis.
- New hierarchical models (communication between layers)
- New force-fields methods
- Dynamics simulations
- New method to improve convergence of closely degenerate electronic states
- UU & UmU collaboration on new Grid/Cloud middleware from UmU
This project focuses on the manifestation of the non-adiabatic chemical processes as those observed for radiation-less relaxation of photo excited states or in the so-called chemiluminescent reactions.
These processes are simulated at the SA-CASSCF/MS-CASPT2 level of theory in combination with non-adiabatic molecular dynamics calculations.