CLCFoam

This repository contains materials for the article by Morev et al. [1] on the coupling between heterogeneous chemistry and Eulerian-Eulerian multiphase model. The implementation is verified and validated using chemical-looping combustion (CLC) experimental data from literature.

OpenFOAM codes

The heterogeneous chemistry model, coupled with Eulerian-Eulerian multiphase model, is implemented as fvModel HeterogeneousShrinkingCoreChemistry. Two types or reactions are implemented, but the number can be easily extended by implementing a new HeterogeneousShrinkingCoreReaction.

Several ThermophysicalTransportModels are implemented, disabling diffusion through patches to enable reactions close to the simulation inlet.

Simulation case setups are automated using C++ helper functions.

Pre-processing

1. Reaction heat is enforced by correction of the JANAF polynomial of $\mathrm{Fe}_2\mathrm{O}_3$. Correction is done in janaf_ilmenite.py and is verified in janaf.ipynb.
2. Kinetic parameters are corrected in scm.py.

Simulation setups

Three simulation setups, used in the article, are available:

1. 0D - simple single-cell verification case, resembling thermogravimetric analysis conditions;
2. labReactor - batch reactor setup;
3. pilot300Wv2 - small 300 W CLC reactor setup.

These folders contain validation data from the literature and python post-processing scripts. Cases are automated to a degree, so that all required parameters of a simulation can be set in a single place - caseParamsDict file. Derived parameters (mass fractions of all species, for example) are calculated in caseDict file, using aforementioned helper functions, and then are used in other case dictionaries. Allrun script executes setICBC, which creates mass fraction field files from Y.<phase>.template.

References

[1]
Morev, Ilya, et al. “Coupling of Shrinking Core and Eulerian-Eulerian Models for Chemical Looping Combustion.” Chemical Engineering Science, 2026, p. 123431, https://doi.org/10.1016/j.ces.2026.123431.

BibTex

@article{morev2026Coupling,
  title={Coupling of shrinking core and Eulerian-Eulerian models for chemical looping
combustion},
  author = {Ilya Morev and Johanna Kapanen and Juho Peltola and Sirpa Kallio},
  journal = {Chemical Engineering Science},
  pages = {123431},
  year = {2026},
  issn = {0009-2509},
  doi = {https://doi.org/10.1016/j.ces.2026.123431}
}