Chromatography is conventionally simulated with dimensionally reduced models such as the 1D General Rate Model (GRM) that assume spatial homogeneity in the radial and angular column dimensions. Consequently, the bed porosity and liquid velocity are assumed constant in these models. The effects of inhomogeneities such as wall effects and particle size distribution (PSD) are then lumped into the coefficient of dispersion which must be calibrated with experimental data. While 2D GRM can account for radial variations in porosity and velocity, it is harder to calibrate due to having multiple coefficients of axial and radial dispersion.
Our 3D high definition setup is simulated using the parallel multi-physics solver XNS, developed at CATS, RWTH Aachen. XNS utilizes a stabilized space-time Galerkin finite element method. The time and space domains are both discretized using finite elements (linear 4D tetrahedrons), yielding unconditionally stable linear systems. The resolved particle geometry allows us to study the effect of the packed-bed on the flow and concentration profiles within the column.
Your tasks will include:
- Implement complex adsorption models in XNS
- Work with periodic simulations
- Enable simulations with billions of elements
- Streamline the simulation pipeline. Exploit parallelism in tools
Find further information and apply here.