CFD solver for laminar reacting flows with detailed kinetic mechanisms based on OpenFOAM and OpenSMOKE++ framework

If you use laminarSMOKE for your publications, we kindly ask you to cite the following papers:

Cuoci, A., Frassoldati, A., Faravelli, T., Ranzi, E., Numerical modeling of laminar flames with detailed kinetics based on the operator-splitting method (2013) Energy and Fuels, 27 (12), pp. 7730-7753, DOI: 10.1021/ef4016334

Cuoci, A., Frassoldati, A., Faravelli, T., Ranzi, E., A computational tool for the detailed kinetic modeling of laminar flames: Application to C2H4/CH4 coflow flames (2013) Combustion and Flame, 160 (5), pp. 870-886, DOI: 10.1016/j.combustflame.2013.01.011

Cuoci, A., Frassoldati, A., Faravelli, T., Ranzi, E., OpenSMOKE++: An object-oriented framework for the numerical modeling of reactive systems with detailed kinetic mechanisms (2015) Computer Physics Communications, 192, pp. 237-264, DOI: 10.1016/j.cpc.2015.02.014

• Eigen (http://eigen.tuxfamily.org/index.php?title=Main_Page)
• RapidXML (http://rapidxml.sourceforge.net/)
• Boost C++ (http://www.boost.org/)
• OpenSMOKE++ (provided with the current version of laminarSMOKE)

• Intel MKL (https://software.intel.com/en-us/intel-mkl)
• ODEPACK (http://computation.llnl.gov/casc/odepack/odepack_home.html)
• DVODE (http://computation.llnl.gov/casc/odepack/odepack_home.html)
• DASPK (http://www.engineering.ucsb.edu/~cse/software.html)
• Sundials (http://computation.llnl.gov/casc/sundials/main.html)
• MEBDF (http://wwwf.imperial.ac.uk/~jcash/IVP_software/readme.html)
• RADAU (http://www.unige.ch/~hairer/software.html)

• ISATLib ([email protected])

Three different options are available to compile the code, according to the level of support for the solution of ODE systems. The ISATLib is needed only if you want to apply the In Situ Adaptive Tabulation (ISAT) technique.

1. Minimalist: no external, optional libraries are required. Only the native OpenSMOKE++ ODE solver can be used.

2. Minimalist + Intel MKL: only the native OpenSMOKE++ ODE solver can be used, but linear algebra operations are managed by the Intel MKL libraries

3. Complete: all the optional libraries are linked to the code, in order to have the possibility to work with different ODE solvers

4. Instructions to compile the Minimalist version

1. Open the mybashrc.minimalist, choose the version of OpenFOAM you are using (2.2, 2.3, 2.4, 3.0, 4.x, dev) and adjust the paths to the compulsory external libraries

2. Type: source mybashrc.minimalist

3. Go to Section 4

4. Instructions to compile the Minimalist+MKL version

1. Open the mybashrc.minimalist.mkl, choose the version of OpenFOAM you are using (2.2, 2.3, 2.4, 3.0, 4.x, dev) and adjust the paths to the compulsory external libraries and the paths to the Intel MKL library

2. Type: source mybashrc.minimalist.mkl

3. Go to Section 4

4. Instructions to compile the Complete version

1. Open the mybashrc.complete, choose the version of OpenFOAM you are using (2.2, 2.3, 2.4, 3.0, 4.x, dev) and adjust the paths to the compulsory external libraries and the Intel MKL library. You can choose the additional external libraries you want to add to laminarSMOKE, by modifying the EXTERNAL_ODE_SOLVERS variable: in particular 1 means that the support is requested, while 0 means that no support is requested. Obviously, for each requested library, you need to provide the correct path.

2. Type: source mybashrc.complete

3. Go to Section 4

4. Compile the libraries

1. Compile the user-defined boundary condition library: from the libs/boundaryConditionsOpenSMOKE++ folder type wmake

2. Compile the customized radiation library: from the libs/radiationOpenSMOKE++ folder type wmake

3. Go to Section 5

4. Compile the solvers

1. Compile the steady-state (accounting for buoyancy) solver: from the solver/laminarBuoyantSimpleSMOKE folder type wmake

2. Compile the steady-state solver: from the solver/laminarSimpleSMOKE folder type wmake

3. Compile the unsteady (accounting for buoyancy) solver: from the solver/laminarBuoyantPimpleSMOKE folder type wmake

4. Compile the unsteady solver: from the solver/laminarPimpleSMOKE folder type wmake

5. Compile the post-processor: from the solver/laminarSMOKEpostProcessor folder type wmake

6. Go to Section 6

7. Compile the CHEMKIN Pre-Processor

1. Compile the CHEMKIN Pre-Processor utility: from the solvers/openSMOKEppCHEMKINPreProcessor folder type wmake

In order to run a simulation with laminarSMOKE, a CHEMKIN mechanism (kinetics, thermodynamic and transport properties) has to be pre-processed using the openSMOKEppCHEMKINPreProcessor utility (see Section 6 above). Examples of mechanisms ready to be pre-processed are available in the run/kinetic-mechanisms folder. In particular, for in each mechanism folder you can find the three files corresponding to the CHEMKIN input (kinetics, thermodynamics, and transport properties) and an additional input.dic file, containing the instructions for the openSMOKEppCHEMKINPreProcessor. In order to pre-process a kinetic mechanisms, the operations to carry out are very simple. As an example, for POLIMI_H2CO_1412 mechanism:

1. Go to the run/kinetic-mechanisms/POLIMI_H2CO_1412
2. Type openSMOKEppCHEMKINPreProcessor
3. If everything works correctly, a kinetics-POLIMI_H2CO_1412 folder will be created, including the preprocessed CHEMKIN files (in XML folder). This is the folder which has to be supplied to the laminarSMOKE solver.

The folder run/tutorials/ToroFlames/F3/ contains a simple test case (laminar coflow diffusion flame fed with hydrogen).

1. Unsteady simulation: Open the laminarBuoyantPimpleSMOKE folder, build the mesh using the blockMesh utility, and run the case using the laminarBuoyantPimpleSMOKE solver. Even if you are interested in steady state conditions, we strongly suggest to always start with unsteady calculations to create a reasonable first-guess solution for the application of the steady state solver. In this case, you can stop the unsteady simulation after 50 ms of physical time.

2. Steady state simuation: you can now move to the laminarBuoyantSimpleSMOKE folder. Copy the last time folder calculated by the unsteady solver (point 1 above), build the mesh using the blockMesh utility, and run the case using the laminarBuoyantSimpleSMOKE solver. In order to reach the steady state conditions, 5000-6000 iterations are enough.