-
Notifications
You must be signed in to change notification settings - Fork 17
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Troe Falloff Reactions and LOW reaction #173
Comments
Technically it is one pressure dependent reaction. At the low pressure For more details see section 2.4.3.(pressure dependent reactions) in the Best, On Tue, Jan 26, 2016 at 2:14 PM, dsondak notifications@github.com wrote:
Varis Carey |
Thanks for the clarification Varis. How would one go about representing this in the xml input file format? On Jan 26, 2016, at 3:55 PM, Varis Carey notifications@github.com wrote:
|
Any reason not to try the existing ChemKin file? |
There's no troe falloff example in the xml parser antioch documentation. Varis On Tue, Jan 26, 2016 at 8:58 PM, csim314 notifications@github.com wrote:
Varis Carey |
@pbauman: I am quite new to Antioch (background is fluid mechanics, not chemistry) and the input file example that I am working from is in xml format. I am not opposed to using ChemKin format; I'll just need to work it out. @variscarey: Thanks for pointing me to the tests! I think this has the example that I need. |
OK. You said you had a ChemKin file, so I'd just figured if you could use it that it would save you quite a bit of time converting the ChemKin to XML. Let us know if you have problems either way. |
I think I've mostly figured out the xml input file now for the TroeFalloff and LindemannFalloff. One lingering issue is that I do not know how Antioch interprets the order of the blocks that I supply in the TroeFalloff reaction. For example, here is the relevant reaction from the ChemKin file: 2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 I implemented this in the xml input file as follows:
Which Kooij block corresponds to the low and high pressure limits? I assumed the first block corresponds to high and the second block corresponds to low. Is this correct? The test_parsing.xml file did not indicate which block was which. @pbauman: The ChemKin file that I'm referring to would still need some processing, but it is probably still easier to use it than the xml form. Of course, once I figure out the xml form then at least I'll know. |
Hello @dsondak, the order assumed for the xml parser is just the reverse by default, from low to high. The explicit way of saying which is which is to use the attribute The example in the test file for this is not the Kooij Troe falloff (actually, this one test the default). The Van't Hoff model in a Troe falloff for instance shows the explicit method: /test/input_files/test_parsing.xml. I fully support xml usage instead of ChemKin 👍 |
To be more explicit in the input, you can set an attribute in the reaction: Looking at the parser code, it appears that if there's no I confirmed the default "no attribute" ordering by adding the name attribute to both the first and second reactions in one of the falloff reactions in the test and the test failed when I added it to the second reaction. We need add this coverage to the test suite. We also need to add error checking: Cantera reserves the name attribute for this in the context of setting up a falloff reaction, so we should the same and error out if the user doesn't put
If this is supposed to be a working ChemKin file and it's not working, we'd like to know so we can fix/update the ChemKin parser. |
And I got ninja'ed by @SylvainPlessis. |
😎
What exactly do we want? Adding to the verbose which is which should take something like two minutes (actually I think I'll do it tonight, like within the next hour), more I'd need to understand precisely what test(s) is/are needed. Also I forgot in my previous comment, happily, @pbauman has a sharper eye:
What preprocessing is needed? It does sound like an Antioch failure/problem/bug/what-the-hell-ChemKin (cross out non-applying words), that's annoying... |
Three things (beyond the happier verbose output which you just said you'd do).
Thanks much if you have time for any of that. |
Funnily, this made me realize we test only if
You're right, such verifications would be welcomed, I'm on it.
That's may be a good idea 😄. It should be ok to do all this, probably tonight, at least in a test passing way with the existing test. I'll see if I can cook some expected failures too. |
@SylvainPlessis: Sorry for the confusion about the ChemKin file. I just meant that there are more reactions in it than I need so I'd need to remove several reactions. It's not a big deal and has nothing to do with Antioch. Whether or not I use the xml format or the ChemKin format, I'd still need to do some tedious work since the ChemKin file is not ready to go as is. Hence, working with the xml file is fine for me even though it may require slightly more time. Thanks for all of your quick and helpful responses! |
OK, I think we resolved this. I'll be hacking on the XML parser today, mostly to get the thermo fixed. |
I would like to provide Antioch with an XML input for a hydrogen-air mechanism. The Chemkin file contains the following reaction (among many others):
2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
LOW / 2.300E+18 -.900 -1700.00/
TROE/ .7346 94.00 1756.00 5182.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
After discussions with @hovr2pi , I understand the first line to actually be two different reactions:
2OH <=> H2O2
and
2OH + M <=> H2O2 + M.
From my understanding, the first reaction is just an elementary reaction with parameters given by the last three numbers on the first line.
The second reaction is where I am confused. It does not appear to be the usual ThreeBody reaction (with efficiencies given in the last line). From discussions with @hovr2pi (and consultations with the Antioch documentation) I understand that Antioch can handle Troe Falloff reactions (with parameters presumably given by the TROE line). However, I am not sure what to do about the LOW line. Is it just the parameters for a usual three-body reaction? Moreover, I simply do not know which one to implement.
Thanks for any help. Please let me know if you require any clarification.
The text was updated successfully, but these errors were encountered: