Transition from fossil to renewable feedstocks: Thermochemical routes
Thermochemical conversion, e.g. combustion, pyrolysis, gasification, and liquefaction, is one of the most important chemical processes in our daily lives. The most widely used feedstocks are petroleum, natural gas, and coal, thus from fossil origin. Currently, the world is in a transition phase in which more and more non-conventional or renewable biomass feedstocks are considered. This results in new research challenges, both fundamentally and on the process side.
This research theme aims at a fundamental understanding of thermochemical processes to allow for first principles based process simulation and design. The developed models are generated automatically, use primarily ab-initio derived thermodynamic and kinetic data, are applied with in-house developed solvers (e.g. COILSIM1D: https://www.avgi.be), and can be even coupled with Fluent or OpenFOAM.
Our key research questions:
- How do we develop simulation tools that give users accurate results within fractions of seconds?
- Can we implement detailed kinetic models in CFD simulations?
- How can we characterize complex solid and liquid feedstocks and relate this with detailed models?
- How can product compositions be measured on-line for hetero atom containing mixtures?
- Can we measure intrinsic kinetics of thermochemical process starting from solids?
- How is gas phase turbulence reliably modeled?
- How can we make compact kinetic models automatically?
- Can we do on-the fly ab-initio calculations?