Creation of an RMGC2 seed mechanism #301
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@jimchu10 is there anything you think would be important to make sure is included in this? |
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| index = 1, | ||
| label = "H + O2 <=> HO2", |
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How does the H2/O2 subset compare to the Burke/Klipp. library? Is all included and relatively updated here?
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All of the reactions that are in both that I've checked look the same or updated, however there are a few missing. I'm unsure why they weren't included in Klippenstein_Glarborg2016. I'll take a look at tit.
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| label = "HO2 + H <=> H2 + O2", |
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Add elementary_high_p? Or, do we not care about this PES since we assume it's well explored?
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Hmm...do you think there are any risks (increased uncertainty) to running pdep on a well explored surface?
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| index = 52, | ||
| label = "HCO + O <=> CO + OH", |
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Add elementary_high_p?
Same for 53, 54...
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I tried running with seedMechanisms=['RMGC2','BurkeH2O2inN2'] and it threw my model off pretty badly. It's possible my original run was a fluke, but I think it's much more likely something doesn't play nice between the two libraries. |
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And what if you reverse the library order? |
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Never mind, I've worked out what the problem was. It seems to be vital that one of the BurkeH2O2 libraries be included during non-pdep model construction because there is at least one not very significant reaction RMG will estimate if it doesn't have a library: O + OH = HO2 that is very pressure dependent and if it isn't estimated pdep the rate is high enough to impact ignition chemistry. The BurkeH2O2 libraries are also the only libraries with a rate for this reaction. |
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It may be worth considering having a primaryReactionLibrary for rates of typically insiginficant reactions that RMG will overestimate if not given a value for. |
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Note: We need to add an estimate for CH2OH = CH3O in this. |
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Note: We need to add an estimate for CH2OH = CH3O in this. |
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I think that one of the Burke H/O libs should always be used (and be given priority). We could rename it to primaryH2/O2 or something of that sort as we discussed, or just recommend users to always use it. If we come up with non-H2/O2 rates that should be included in a primary library, then let's make a general primaryKinetics one. |
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Note: We need to add an estimate for CH2OH = CH3O in this. |
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Note: We need to add an estimate for CH2OH = CH3O in this. |
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a rate for CH2OH = CH3O needs added to this |
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Sorry, I didn't see your question before. So FFCM is always prioritized than other libraries. It might not be great for all cases, but at least it worked well for rich-methane combustion. |
Based from Klippenstein_Glarborg2016 adding in rates from C2H4+O_Klipp2017 and other individual important rates
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@mjohnson541 any interest in getting this merged? From what we can see this got pretty close, just needs one additional reaction? |
Regression Testing ResultsWARNING:root:Initial mole fractions do not sum to one; normalizing. Detailed regression test results.Regression test aromatics:Reference: Execution time (DD:HH:MM:SS): 00:00:01:07 aromatics Passed Core Comparison ✅Original model has 15 species. aromatics Passed Edge Comparison ✅Original model has 106 species.
Observables Test Case: Aromatics Comparison
✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! aromatics Passed Observable Testing ✅Regression test liquid_oxidation:Reference: Execution time (DD:HH:MM:SS): 00:00:02:09 liquid_oxidation Failed Core Comparison ❌Original model has 37 species. liquid_oxidation Failed Edge Comparison ❌Original model has 202 species. Non-identical kinetics! ❌
kinetics:
Observables Test Case: liquid_oxidation Comparison
✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! liquid_oxidation Passed Observable Testing ✅Regression test nitrogen:Reference: Execution time (DD:HH:MM:SS): 00:00:01:28 nitrogen Passed Core Comparison ✅Original model has 41 species. nitrogen Passed Edge Comparison ✅Original model has 133 species.
Observables Test Case: NC Comparison
✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions! nitrogen Passed Observable Testing ✅Regression test oxidation:Reference: Execution time (DD:HH:MM:SS): 00:00:02:26 oxidation Passed Core Comparison ✅Original model has 59 species. oxidation Passed Edge Comparison ✅Original model has 230 species.
Observables Test Case: Oxidation Comparison
✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions! oxidation Passed Observable Testing ✅Regression test sulfur:Reference: Execution time (DD:HH:MM:SS): 00:00:00:55 sulfur Passed Core Comparison ✅Original model has 27 species. sulfur Failed Edge Comparison ❌Original model has 89 species.
Observables Test Case: SO2 Comparison
✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! sulfur Passed Observable Testing ✅Regression test superminimal:Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 superminimal Passed Core Comparison ✅Original model has 13 species. superminimal Passed Edge Comparison ✅Original model has 18 species. Regression test RMS_constantVIdealGasReactor_superminimal:Reference: Execution time (DD:HH:MM:SS): 00:00:02:20 RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅Original model has 13 species. RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅Original model has 13 species.
Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison
✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅Regression test RMS_CSTR_liquid_oxidation:Reference: Execution time (DD:HH:MM:SS): 00:00:05:52 RMS_CSTR_liquid_oxidation Failed Core Comparison ❌Original model has 37 species. RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌Original model has 206 species.
Observables Test Case: RMS_CSTR_liquid_oxidation Comparison
✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions! RMS_CSTR_liquid_oxidation Passed Observable Testing ✅beep boop this comment was written by a bot 🤖 |
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@alongd do you think this is still as good of an idea as we thought it was six years ago? |
New C2 chemistry seed based on Klippenstein_Glarborg2016 adding in rates from C2H4+O_Klipp2017 and other individual important rates. In addition to the rates in the above libraries I updated the rate for CH3OOH + HCO = CH2O + CH3OO and added rates for HCO + O2 <=> OCHOO, HO2 + OCHOOH <=> OCHOO + H2O2 and HO2 + CH3 <=> CH3OOH. If you have any chemistry you think is important to have in a general C2 seed for combustion of COH compounds that isn't in the above please let me know.