First-principles 3D reactor design: Large Eddy Simulation and Direct Numerical Simulation with detailed chemistry

01 October 2014 → 30 September 2018
Regional and community funding: Special Research Fund, Research Foundation - Flanders (FWO)
Research disciplines
  • Natural sciences
    • Inorganic chemistry
    • Organic chemistry
    • Theoretical and computational chemistry
    • Other chemical sciences
    • Biochemistry and metabolism
  • Medical and health sciences
    • Medical biochemistry and metabolism
    • Medical biochemistry and metabolism
    • Medical biochemistry and metabolism
simulation 3D reactors biochemics
Project description

The rising computational power makes that new innovations are possible of which 5
years ago one could not even dream. This is in particular important for chemical
reactor and reaction engineering where Process Intensification drives researchers to
think outside the box. In the academic as well as the industrial world, innovations are
more and more based on 3D reactor simulations incorporating chemical reactions.
Operational optimization and reactor design based on ‘first-principles modeling’ will
result in improved heat and mass transfer, reduced fouling and increased product
selectivity. In ‘first-principles modeling’ the basic set of mass, energy and momentum
conservation equations is solved accounting for models that calculate physical
properties and include chemical reaction kinetics.
In this project the 3D Computational Fluid Dynamics simulation of chemical reactors
will be performed implementing detailed chemistry. Applying detailed free-radical
mechanisms is essential for processes such as pyrolysis, steam cracking,
combustion and partial oxidation. Furthermore the equations describing the reactor
behavior will not be simplified. Large Eddy Simulation, where only small flow
turbulence is filtered out, and Direct Numerical Simulation, implying the solution of
non-simplified or unfiltered equations, will be applied. The simulation results will be
validated using a detailed set of experimental results obtained in cold flow and hot
(reactive) flow pilot setups.