CRFlowLib

CRFlowLib - Chemically Reacting Flow Library is a collection of computational libraries with routines to simulate chemically reacting flows employing In Situ Adaptive Tabulation (ISAT) algorithm for thermochemistry calculation.

Documentation

CRFlowLib routines are commented to explain their functionality to the final user. Each routine has a short description of its purpose and a list of inputs and/or outputs. The users can use the file “main__pmsr-isat.c” as a baseline to define their own simulation problem.

Software History

CRFlowLib is the result of a master’s thesis:

A. Cunha Jr, Reduction of Complexity in Combustion Thermochemistry, PUC-Rio, Master Thesis, 2010 https://doi.org/10.17771/PUCRio.acad.17685

The PDF of this thesis is available for free at: https://hal.archives-ouvertes.fr/tel-01541173

The results of this thesis were disclosed in the following publication:

A. Cunha Jr and L. F. Figueira da Silva, Assessment of a transient homogeneous reactor through in situ adaptive tabulation, Journal of the Brazilian Society of Mechanical Sciences and Engineering, v. 36, pp. 377-391, 2014 http://dx.doi.org/10.1007/s40430-013-0080-4

The PDF of this article is available for free at: https://hal.archives-ouvertes.fr/hal-01438646

Compilation

CRFlowLib uses a Makefile for compilation.

To compile all the modules type: make

To compile a specific program type: make program-title.exe (e.g make pmsr-isat.exe)

See the Makefile for further details.

Program Execution

All programs depend on the ‘chem.bin’ file generated by ‘chem.exe’ program.

To obtain the ‘chem.bin’ file type: make run_chem

To run a specific program type: make run_program-title (e.g make run_pmsr-isat, make run_pmsr-di etc)

See the Makefile for further details.

External Dependencies

CRFlowLib-1.0 - the original implementation

GNU Scientific Library 1.12 (open source) — https://www.gnu.org/software/gsl/
CVODE 2.5.0, which is part of SUNDIALS 2.3.0 (open source) — https://computing.llnl.gov/projects/sundials
Chenkin-II (proprietary software) — Once this code is proprietary, you need to obtain its routines by yourself.

The following Chenkin-II libraries are necessary:

cklib.f
ckinterp.f
ckstrt.h

CRFlowLib-2.0 - an updated implementation

GNU Scientific Library 2.6 (open source) — https://www.gnu.org/software/gsl/
CVODE 5.0.0, which is part of SUNDIALS 5.0.0 (open source) — https://computing.llnl.gov/projects/sundials
Chenkin-II (proprietary software) — Once this code is proprietary, you need to obtain its routines by yourself.

The following Chenkin-II libraries are necessary:

cklib.f
ckinterp.f
ckstrt.h

Reaction Mechanisms (CK-II format)

This repository stores a collection of thermochemistry mechanisms in Chemkin-II format. These kinetic mechanisms were developed by several research groups that works in the simulation of chemically reactive flows. This collection is the result of more than 15 years of search. All of these mechanisms were made available, at some time, on the Internet or in specialized literature.

The repository owner makes them available here with the intention that they may be useful for researchers interested in the topic. Unfortunately, no guarantee can be given regarding the integrity of the files or the accuracy of the mechanisms. Use it at your own risk!

Reproducibility

Simulations done with CRFlowLib are fully reproducible, as can be seen on this CodeOcean capsule

Authors

Americo Cunha (UERJ)
Luis Fernando Figueira da Silva (PUC-Rio / Institut Pprime)

Citing CRFlowLib

We kindly ask users to cite the following references in any publications reporting work done with CRFlowLib:

A. Cunha Jr and L. F. Figueira da Silva, CRFlowLib — Chemically Reacting Flow Library, Software Impacts, v. 11, pp. 100206, 2022 https://doi.org/10.1016/j.simpa.2021.100206
A. Cunha Jr and L. F. Figueira da Silva, Assessment of a transient homogeneous reactor through in situ adaptive tabulation, Journal of the Brazilian Society of Mechanical Sciences and Engineering, v. 36, pp. 377-391, 2014 http://dx.doi.org/10.1007/s40430-013-0080-4
A. Cunha Jr, Reduction of Complexity in Combustion Thermochemistry, PUC-Rio, Master Thesis, 2010 https://doi.org/10.17771/PUCRio.acad.17685

@article{CunhaJr2022p100206,
   author  = {A. {Cunha~Jr} and L. F. {Figueira da Silva}},
   title   = {CRFlowLib --- Chemically Reacting Flow Library},
   journal = {Software Impacts},
   year    = {2022},
   volume  = {11},
   pages   = {100206},
   doi     = {https://doi.org/10.1016/j.simpa.2021.100206},
}

@article{CunhaJr2014p377,
   author  = {A. {Cunha~Jr} and L. F. {Figueira da Silva}},
   title   = {Assessment of a transient homogeneous reactor through in situ adaptive tabulation},
   journal = {Journal of the Brazilian Society of Mechanical Sciences and Engineering},
   year    = {2014},
   volume  = {36},
   pages   = {377-391},
   doi     = {http://dx.doi.org/10.1007/s40430-013-0080-4},
}

@mastersthesis{CunhaJr2010msc,
   author       = {A. {Cunha~Jr}}, 
   title        = {Reduction of Complexity in Combustion Thermochemistry},
   school       = {PUC-Rio},
   year         = {2010},
   address      = {Rio de Janeiro},
   note         = {https://doi.org/10.17771/PUCRio.acad.17685},
}

License

CRFlowLib is released under the MIT license. See the LICENSE file for details. All new contributions must be made under the MIT license.