Chemically Reacting Flow Library

CRFlowLib - Chemically Reacting Flow Library is a comprehensive collection of computational libraries for simulating chemically reacting flows using the In Situ Adaptive Tabulation (ISAT) algorithm for thermochemistry calculations.

Overview
Features
Compilation
Program execution
Documentation
External dependencies
Reaction mechanisms
Reproducibility
Authors
Citing CRFlowLib
License
Institutional support
Funding
Contact

Overview

CRFlowLib was developed focused on reducing complexity in combustion thermochemistry. It provides a robust framework for simulating chemically reacting flows, leveraging the ISAT algorithm for efficient thermochemistry calculations. The package includes routines that are well-documented and easy to use, making it accessible for both educational and research purposes.

This library is the result of a master’s thesis:

A. Cunha Jr, Reduction of Complexity in Combustion Thermochemistry, PUC-Rio, Master Thesis, 2010 DOI

The PDF of this thesis is also available here.

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 DOI

Preprint available here.

Features

Simulates chemically reacting flows using the ISAT algorithm
Includes routines for thermochemistry calculations
Well-documented code with detailed comments
Example scripts for representative benchmark tests
Compatible with both GNU Scientific Library and CVODE

Compilation

To get started with CRFlowLib, follow these steps:

Clone the repository:

git clone https://github.com/americocunhajr/CRFlowLib.git

Navigate to the code directory:
```
cd CRFlowLib/CRFlowLib-2.0
```
Compile all modules using the Makefile:
```
make
```
To compile a specific program type:
```
make program-title.exe # e.g., pmsr-isat.exe
```
See the Makefile for further details.

Users can use the file ‘main__pmsr-isat.c’ as a baseline to define their own simulation problems.

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 compile 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.

Documentation

CRFlowLib routines are thoroughly commented to explain their functionality. Each routine includes a short description of its purpose and a list of inputs and outputs. Users can refer to the example scripts provided to understand how to set up and run their simulations.

External dependencies

CRFlowLib-1.0 - the original implementation

GNU Scientific Library 1.12 (open source)
CVODE 2.5.0, which is part of SUNDIALS 2.3.0 (open source)
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)
CVODE 5.0.0, which is part of SUNDIALS 5.0.0 (open source)
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

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

If you use CRFlowLib in your research, please cite the following references:

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.