catalyticFoam

CFD solver for heterogeneous reacting flows with detailed kinetic mechanisms

If you are using this software, please cite:

Maestri, M. and Cuoci, A. (2013) Coupling CFD with detailed microkinetic modeling in heterogeneous catalysis. Chemical Engineering Science. Volume 96. Pages 106-117. doi.org/10.1016/j.ces.2013.03.048.

Micale, D., Ferroni, C., Uglietti, R., Bracconi, M., Maestri, m. (2022) Computational Fluid Dynamics of Reacting Flows at Surfaces: Methodologies and Applications. Chemie Ingenieur Technik. Volume 94. Issue 5. Pages 634-651. doi.org/10.1002/cite.202100196.

If you are using ISAT within this software, please cite:

Bracconi, M., Maestri, M. and Cuoci, A. (2017) In situ adaptive tabulation for the CFD simulation of heterogeneous reactors based on operator-splitting algorithm.AIChE J., Volume 63. Pages 95–104. doi:10.1002/aic.15441.

Authors:

catalyticFoam has been developed in the Multiscale Catalysis Group of the Laboratory of Catalysis and Catalytic Processes of Politecnico di Milano.

Main developers:

• Mauro Bracconi (Politecnico di Milano)
• Alberto Cuoci (Politecnico di Milano)
• Matteo Maestri (Politecnico di Milano)

Information:

catalyticFoam has been developed on top of the OpenFOAM framework and it is currently compatible with OpenFOAM version from 4.x to 9. catalyticFoam is not part of the official OpenFOAM release nor endorsed by The OpenFOAM Foundation.

Update - October 23, 2023

Important Notice: A major update of the catalyticFoam solver and related tools has been released. Kinetic schemes preprocessed with the previous versions must be reprocessed as explained Preprocessing of a kinetic scheme section.

Compulsory libraries:

• Eigen
• Boost C++
• OpenSMOKE++ (provided with the current version of catalyticFoam)

Compilation on Linux:

Instructions:

1. Open a terminal and move to the desidered position of the catalyticFoam folder
2. Type: git clone https://github.com/multiscale-catalysis-polimi/catalyticFoam.git
3. Open the mybashrcand adjust the paths to the compulsory external libraries
4. Type: source mybashrc
5. Type: ./Allwmake

Compilation on Windows 10:

1. Install Windows Subsystem for Linux (WSL) following the instructions available here
2. Install OpenFOAM on WSL following the instructions available here
3. Open a terminal and move to the desidered position of the catalyticFoam folder
4. Type: git clone https://github.com/multiscale-catalysis-polimi/catalyticFoam.git
5. Open the mybashrc and adjust the paths to the compulsory external libraries
6. Type: source mybashrc
7. Type: ./Allwmake

Run your first case:

The folder example/case contains a simple test case (2D honeycomb channel).

1. Build the mesh using the blockMesh utility,
2. Run the case using the catalyticPimpleFoam solver.

The folder example/case_isat contains a simple test case (2D honeycomb channel) simulated with the ISAT library.

1. Build the mesh using the blockMesh utility,
2. Run the case using the catalyticPimpleFoam solver.

The folder example/sphere contains a 4-spheres string reactor.

1. Build the mesh with ./makeMesh
2. Run the case using the catalyticPimpleFoam solver.

Preprocessing of a kinetic scheme:

The preprocessing of a kinetic scheme requires:

1. Create a new folder with the kinetic scheme
2. Create the kinetic.kin, surface.sur according to the kinetic mechanism
3. Provide the termodynamic (thermo.tdc) and transport (transport.tra) databases
4. Create the input.dic input file (see example)
5. Compile the mechanism with catalyticFoam_CHEMKINPreProcessor