Molecular Systems Engineering


Leonhard, Kai


Kai Leonhard

Junior professor Model-Based Fuel Design


+49 241 80 98174



Molecular Thermodynamics describes and explains the material behavior of solids and fluids on the basis of the molecular structure of a system. This theory is, therefore, the foundation of the science of fluid behaviour and the design of molecular models for fluids, which is of increasing significance in many areas of applied natural sciences. Various gE- models as well as equations of state are applied for the prediction of phase equilibria and related properties. In particular, quantum mechanical methods are combined with statistical thermodynamics in an effort to set up predictive models for fluid behaviour.


Current Projects

Ab initio combustion kinetics
Development of a predictive equation of state
Development of a Predictive PCP-SAFT Model for Halogenated Compounds
Microgel synthesis: Kinetics, particle formation and reactor modelling
The role of non-Boltzmann-distributed products in gas phase kinetics

Completed Projects

Analytical property prediction models for complex fluids
Multiscale Simulation of Microgel Structure
Quantum mechanical Calculation of ideal gas properties