RMG-database
RMG-database copied to clipboard
ReactionMechanismGenerator
Add new thermo library Aromatics_1dHR
This PR adds a new thermo library which improves upon the existing SABIC_aromatics library. It includes more species, and 1D hindered-rotor corrections have been added to all species with rotors.
I think the SABIC_aromatics library could be removed following this change, but it is currently used in a unit test in RMG-Py, so it would require a simultaneous RMG-Py PR. Thus, it may be easier to remove it in a separate PR.
Tests are failing due to the same error as ReactionMechanismGenerator/RMG-Py#1682.
I have some new calculations which are pending, so I think it might be better to wait on merging this until everything is complete.
@jimchu10 @mjohnson541 @mliu49 any interest in getting this merged? Was the outstanding calculation finished and added?
Regression Testing Results
WARNING:root:Initial mole fractions do not sum to one; normalizing. ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.
Detailed regression test results.
Regression test aromatics:
Reference: Execution time (DD:HH:MM:SS): 00:00:01:07 Current: Execution time (DD:HH:MM:SS): 00:00:01:08 Reference: Memory used: 2769.81 MB Current: Memory used: 2799.38 MB
aromatics Passed Core Comparison ✅
Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅
aromatics Passed Edge Comparison ✅
Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅
✅ 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 Current: Execution time (DD:HH:MM:SS): 00:00:02:17 Reference: Memory used: 2909.37 MB Current: Memory used: 2926.11 MB
liquid_oxidation Failed Core Comparison ❌
Original model has 37 species.
Test model has 37 species. ✅
Original model has 216 reactions.
Test model has 215 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](31) <=> [OH](22) + CC=O(69) origin: intra_H_migration
liquid_oxidation Failed Edge Comparison ❌
Original model has 202 species.
Test model has 202 species. ✅
Original model has 1610 reactions.
Test model has 1610 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](31) <=> [OH](22) + CC=O(69) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](30) <=> C[CH]OO(70) origin: intra_H_migration
Non-identical kinetics! ❌
original:
rxn: CCCCCO[O](104) + CC(CC(C)OO)O[O](103) <=> oxygen(1) + CCCCC[O](128) + CC([O])CC(C)OO(127) origin: Peroxyl_Disproportionation
tested:
rxn: CCCCCO[O](104) + CC(CC(C)OO)O[O](103) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129) origin: Peroxyl_Disproportionation
| k(1bar) | 300K | 400K | 500K | 600K | 800K | 1000K | 1500K | 2000K |
|---|---|---|---|---|---|---|---|---|
| k(T): | 3.52 | 4.27 | 4.71 | 5.01 | 5.39 | 5.61 | 5.91 | 6.06 |
| k(T): | 7.79 | 7.46 | 7.21 | 7.00 | 6.67 | 6.41 | 5.94 | 5.60 |
kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.096,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0.053,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing
Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.
✅ 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 Current: Execution time (DD:HH:MM:SS): 00:00:01:30 Reference: Memory used: 2911.76 MB Current: Memory used: 2900.46 MB
nitrogen Passed Core Comparison ✅
Original model has 41 species. Test model has 41 species. ✅ Original model has 359 reactions. Test model has 359 reactions. ✅
nitrogen Passed Edge Comparison ✅
Original model has 133 species. Test model has 133 species. ✅ Original model has 981 reactions. Test model has 981 reactions. ✅
✅ 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 Current: Execution time (DD:HH:MM:SS): 00:00:02:27 Reference: Memory used: 2768.08 MB Current: Memory used: 2767.63 MB
oxidation Passed Core Comparison ✅
Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅
oxidation Passed Edge Comparison ✅
Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅
✅ 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 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 2873.19 MB Current: Memory used: 2870.52 MB
sulfur Passed Core Comparison ✅
Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅
sulfur Failed Edge Comparison ❌
Original model has 89 species.
Test model has 89 species. ✅
Original model has 227 reactions.
Test model has 227 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
The tested model has 1 reactions that the original model does not have. ❌
rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary
✅ 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 Current: Execution time (DD:HH:MM:SS): 00:00:00:40 Reference: Memory used: 2991.20 MB Current: Memory used: 2997.86 MB
superminimal Passed Core Comparison ✅
Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅
superminimal Passed Edge Comparison ✅
Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅
Regression test RMS_constantVIdealGasReactor_superminimal:
Reference: Execution time (DD:HH:MM:SS): 00:00:02:20 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 3445.23 MB Current: Memory used: 3460.77 MB
RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅
Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅
Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅
✅ 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 Current: Execution time (DD:HH:MM:SS): 00:00:05:56 Reference: Memory used: 3371.97 MB Current: Memory used: 3378.34 MB
RMS_CSTR_liquid_oxidation Failed Core Comparison ❌
Original model has 37 species.
Test model has 37 species. ✅
Original model has 232 reactions.
Test model has 233 reactions. ❌
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](35) <=> [OH](22) + CC=O(62) origin: intra_H_migration
RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌
Original model has 206 species.
Test model has 206 species. ✅
Original model has 1508 reactions.
Test model has 1508 reactions. ✅
The original model has 1 reactions that the tested model does not have. ❌
rxn: CCO[O](35) <=> C[CH]OO(63) origin: intra_H_migration
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCO[O](35) <=> [OH](22) + CC=O(62) origin: intra_H_migration
✅ 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 :robot:
![github-actions[bot] avatar](https://avatars.githubusercontent.com/in/15368?v=4 "Published by a pub.dev verified publisher"){kind=small}