Model-Based Fuel Design


Leonhard, Kai


Kai Leonhard

Junior professor Model-Based Fuel Design


+49 241 80 98174



The junior professorship Model-Based Fuel Design was founded by the cluster of excellence Tailor-Made Fuels from Biomass and is presently located at LTT.

Model-based design deals with the development of fluids with special and desired properties using appropriate models. The focus of our group is on novel fuels from biomass that burn with low emissions. However, we work in cooperation projects on the design of dissolution, reaction and separation media as well. The goals of these projects encompass the economic and ecologic retrieval of basic compounds needed for various applications spanning from fuels to drugs, the purification of intermediates, and the improvement of the quality of products from chemical reactors.

Molecular Thermodynamics is one foundation for our work. It is the basis for the development of models for physical and chemical properties based on molecular structure. With such models, we can obtain desired properties without performing time-consuming experiments.

We just started work on design methods, which will be our second foundation in the future. These methods will enable us to determine molecular structures, for now the compounds sought after, that have specified desired properties.


Current Projects

Design Methods for QM-Based Property Models
Kinetics of Ionic Liquids Synthesis: Design of Experiment and Process Optimization
New Combination of Force Fields for Modeling Large Enzymes
Reconstruction of the Microcanonical Rate Constant from Experimental Thermal Data

Completed Projects

Chemical use of carbon dioxide as C1 building block in conjunction with use of predominantly regenerative energy
Design methods for QM-based property models