View Issue Details
| ID | Project | Category | View Status | Date Submitted | Last Update |
|---|---|---|---|---|---|
| 0000597 | OpenFOAM | Bug | public | 2012-07-24 19:19 | 2016-04-20 21:02 |
| Reporter | russelldub | Assigned To | henry | ||
| Priority | normal | Severity | feature | Reproducibility | always |
| Status | closed | Resolution | suspended | ||
| Summary | 0000597: Include species composition in thermodynamics | ||||
| Description | As the thermodynamics are currently being reworked according to comments on issue 571 [1], it seems now might be a good time to for feature requests. For some chemistry calculations it is helpful to have the chemical composition of the reacting species (i.e. Methane C: 1, H: 4, Water H: 2, O: 1). One example use is the calculation of the equivalence ratio of a mixture. This information is available when reading thermodynamic info from chemkin format and would be simple to add to the FOAM thermo format. The data could be added to the specie class as an array of atom coefficients or as a hashtable. All of this could be done without affecting simulations that do not require the chemical compositions. [1] http://openfoam.org/mantisbt/view.php?id=571 | ||||
| Tags | No tags attached. | ||||
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Can you provide a patch for this development to OpenFOAM-dev? Alternatively we could undertake the development for you but would need funding for the work. |
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I wrote code to do this as alternate specie and dependant thermo models back in the days of 1.6-ext and 2.0.x. Unfortunately I don't have a compelling interest in reviving that right now. I will attach the specie and chemkin reader classes I was using for 2.0.x in case someone else wants to try to follow them to submit a real patch. I just added a HashTable to the specie class that contained a map from elements (as a word) to number of atoms (as a label), along with an accessor function to read from the HashTable. I'm sure cleaner implementations could be envisioned. They would need to be updated to match current -dev and the FOAM thermo reader would need to be modified to support reading compositions if present. |
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I am not sure if there is general interest in this functionality; I have never needed it and no one else has requested it. If you no longer need the functionality there may not be sufficient interest in updating the development and maintaining it as part of OpenFOAM releases. Could anyone else who would like to have this functionality please declare their interest here. |
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I would be interest in this functionality. :) In non-premixed combustion applications, the mixture fraction is a valuable quantity and for a consistent definition the number of atoms per species is needed (see e.g. Bilger 1990). For my reacting and non-reacting spray research, I have implemented similar functionality in my solver (more of an ad hoc fix) and I would appreciate if this information could be obtained directly from the thermo library. Especially considering that the chemkin reader has this functionality already available and that the remaining part of the implementation is straight forward. References: R. W. Bilger, S. H. Stårner, R. J. Kee, On reduced mechanisms for methane-air combustion in nonpremixed flames, Combustion and Flame 80 (2) (1990) 135 – 149, doi:10.1016/0010-2180(90)90122-8. |
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If this functionality is added it is important that it is also supported in the OpenFOAM reaction format which is more flexible than the CHEMKIN format. This would be needed so that chemkinToFoam preverves the information and for those creating their chemistry descriptions directly in the OpenFOAM format. |
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Well, currently the information is not preserved, i.e. the specie composition is given in the CHEMKIN, but not in the OpenFOAM format. In the CHEMKIN (which should probably be called NASA) file format [1], the number of atoms per specie is given in the first line of each thermodynamic data entry (column 25-44). The chemkinReader reads and uses this information to check that the number of atoms is preserved in each chemical reaction (see [2]). As far as I can tell, this check is not done in the foamChemistryReader. [1] http://shepherd.caltech.edu/EDL/public/formats/nasaold.html [2] https://github.com/OpenFOAM/OpenFOAM-dev/blob/master/src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.C#L754 |
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Please re-open when a complete patch is ready which maintains consistency between the CHEMKIN and OpenFOAM readers. |
| Date Modified | Username | Field | Change |
|---|---|---|---|
| 2012-07-24 19:19 | russelldub | New Issue | |
| 2016-02-02 18:36 | henry | Note Added: 0005878 | |
| 2016-02-03 00:41 | russelldub | Note Added: 0005888 | |
| 2016-02-03 00:42 | russelldub | File Added: ccSpecie.tar.gz | |
| 2016-02-03 00:42 | russelldub | File Added: ccChemkinReader.tar.gz | |
| 2016-02-03 07:28 | henry | Note Added: 0005889 | |
| 2016-02-03 13:34 | dkxls | Note Added: 0005897 | |
| 2016-02-03 13:51 | henry | Note Added: 0005898 | |
| 2016-02-03 17:07 | dkxls | Note Added: 0005901 | |
| 2016-02-03 17:08 | dkxls | Note Edited: 0005901 | |
| 2016-04-20 21:02 | henry | Note Added: 0006143 | |
| 2016-04-20 21:02 | henry | Status | new => closed |
| 2016-04-20 21:02 | henry | Assigned To | => henry |
| 2016-04-20 21:02 | henry | Resolution | open => suspended |
