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

Project: Chemistry of complex materials

Prof. Kersti Hermansson
Department of Chemistry, UU
kersti@kemi.uu.se

  • 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.

Approach:
Multiscale Modelling

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.
multiscale-modelling

Developments:

  • 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

 

Project: Non-adiabatic chemical processes: chemistry beyond the Born-Oppenheimer approximation

Roland Lindh
Dept. of Chemistry, UU
roland.lindh@kemi.uu.se
Adiabatic process

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.