Premix CH 4/Air flame with scheme GRI12

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Objectives

The Stochastic_GRI12 test case shows a reduction of the GRI1.2 scheme for a 1D premixed flame. Starting with 32 species and 177 reactions, we reduce to -- species and -- reactions.

Key parameters

Results

DRGEP step

While running the DRGEP species step, your terminal should display the following information :


scheme : GRI12 
number of species : 32 
number of reaction : 177 
reference flame : flames/flame__Phi_0_75__P_100000__T_300.cantera
Pressure : 1 bar 
equivalence ration : 0.75 
Composition :		<O2:0.202024>  
                       <CH4:0.0379821> 
                       <N2:0.759994> 


followed by the the species associated with their rank :

4.17578965277519e-189  AR 
1.81320667696424e-06  HCCOH 
3.33272520534669e-05  C2H 
0.000136594690602079  CH2CO 
0.000228724937160335  C 
0.00039194258246205  C2H2 
0.000909271897890726  HCCO 
0.00324304055657054  CH 
0.00391278892730799  C2H3 
0.00395833642581853  CH3OH 
0.00517918655958378  CH2OH 
0.0158390004661296  C2H4 
0.0158390004661296  C2H5 
0.0160151369051444  CH2(S)
0.0209164664682532  C2H6
0.0317122146887158  CH2 
0.0395596174129288  H2O2
0.0796917798682698  H2 
0.0949180222420726  CH3 
0.108929211050051  HCO 
0.123697044495215  CH2O 
0.154156160901222  H2O 
0.165970760424094  CH3O 
0.222439341655666  O 
0.292243743837601  HO2 
0.501413374426018  OH 
0.501449580770414  H 
1  O2 
1  CH4
1  CO 
1  CO2 
1  N2


From a detailed 32 species scheme, we obtain reduced schemes (31 to 14 species). and we choose the one with 16 species for the next step.

From the reduced scheme with 16 species, the DRGEP reaction step displays the associated 64 reactions (forward, reverse and global) with their rank :


Forward  Reaction 21  2.65556648970097e-07
Forward  Reaction 38  3.59315882536714e-07
Forward  Reaction 23  9.65075698341805e-07
Forward  Reaction 1  1.99147535460019e-05
Forward  Reaction 2  3.0108881792819e-05
Forward  Reaction 13  3.47632410738041e-05
Forward  Reaction 20  4.59273162228091e-05
Forward  Reaction 22  6.5421981964005e-05
Forward  Reaction 14  0.000202459568561881
Forward  Reaction 32  0.000431915681036368
Forward  Reaction 34  0.00118726444247531
Forward  Reaction 24  0.00123454026913856
Forward  Reaction 49  0.00171458689401113
Forward  Reaction 8  0.00208933537669543
Forward  Reaction 5  0.00250073950975345
Forward  Reaction 58  0.0029328736849909
Forward  Reaction 43  0.00313423440659561
Forward  Reaction 28  0.00354315828849563
Forward  Reaction 29  0.00432410581918681
Forward  Reaction 12  0.0057324416995053
Forward  Reaction 9  0.00723850780173652
Forward  Reaction 36  0.00726467938447275
Forward  Reaction 37  0.00762305984810174
Forward  Reaction 60  0.00837071310423301
Forward  Reaction 55  0.00967067770549656
Forward  Reaction 10  0.00995938114471742
Forward  Reaction 57  0.0108452284679802
Forward  Reaction 52  0.0116823138863233
Forward  Reaction 54  0.0119088964221497
Forward  Reaction 59  0.0135395604975599
Forward  Reaction 33  0.0181258505484799
Forward  Reaction 47  0.0253199169874118
Forward  Reaction 44  0.0264882781521135
Forward  Reaction 26  0.0266647357653343
Forward  Reaction 51  0.0304998981070071
Forward  Reaction 15  0.0371215003811295
Forward  Reaction 11  0.0399553627623278
Forward  Reaction 3  0.041383550622097
Forward  Reaction 40  0.0423920603038843
Forward  Reaction 7  0.044772464197727
Forward  Reaction 25  0.0535989530406037
Forward  Reaction 16  0.0610705690098053
Forward  Reaction 35  0.0679285389879311
Forward  Reaction 31  0.0861435044392661
Forward  Reaction 4  0.101457456453875
Forward  Reaction 62  0.117321589614816
Forward  Reaction 50  0.122522429384353
Forward  Reaction 30  0.125925739824055
Forward  Reaction 56  0.132842559901436
Forward  Reaction 48  0.141585643145976
Forward  Reaction 42  0.1433270053236
Forward  Reaction 27  0.146996704912892
Forward  Reaction 6  0.16809842491251
Forward  Reaction 39  0.176387128734029
Forward  Reaction 61  0.179573129626405
Forward  Reaction 17  0.203621024287784
Forward  Reaction 64  0.233186012643771
Forward  Reaction 41  0.239820536416947
Forward  Reaction 45  0.286746138901124
Forward  Reaction 19  0.288675611970156
Forward  Reaction 18  0.337396372672854
Forward  Reaction 53  0.455185941896789
Forward  Reaction 63  0.47505870587493
Forward  Reaction 46  0.475815176666637
Reverse  Reaction 57  3.26837333436618e-12
Reverse  Reaction 21  6.67279884511109e-12
Reverse  Reaction 23  5.29972901270141e-11
Reverse  Reaction 12  2.84364117848902e-10
Reverse  Reaction 36  3.24456989903868e-10
Reverse  Reaction 49  4.05658008947093e-10
Reverse  Reaction 59  4.9890704681467e-10
Reverse  Reaction 1  1.92428659747618e-09
Reverse  Reaction 2  1.99392621471512e-09
Reverse  Reaction 20  2.16276381931258e-09
Reverse  Reaction 6  2.52739670778618e-09
Reverse  Reaction 22  3.16920782516018e-09
Reverse  Reaction 29  5.53619863377469e-08
Reverse  Reaction 24  1.1390686408026e-07
Reverse  Reaction 8  1.29677332653173e-07
Reverse  Reaction 10  2.02416386643742e-07
Reverse  Reaction 9  2.71149137178157e-07
Reverse  Reaction 33  3.78473412952319e-07
Reverse  Reaction 55  4.3199571388129e-07
Reverse  Reaction 50  4.54932959918036e-07
Reverse  Reaction 64  1.12253587393686e-06
Reverse  Reaction 60  1.2356354288313e-06
Reverse  Reaction 47  1.28935417904187e-06
Reverse  Reaction 54  2.73797526364995e-06
Reverse  Reaction 32  4.18614414933338e-06
Reverse  Reaction 52  4.79955686596551e-06
Reverse  Reaction 30  8.46320800650365e-06
Reverse  Reaction 25  1.50550332054416e-05
Reverse  Reaction 53  1.93658450703091e-05
Reverse  Reaction 38  2.01388692854111e-05
Reverse  Reaction 13  2.55894190167331e-05
Reverse  Reaction 51  2.76559797018055e-05
Reverse  Reaction 16  4.31154735714836e-05
Reverse  Reaction 26  9.69996379244262e-05
Reverse  Reaction 14  0.000154180216525888
Reverse  Reaction 4  0.000165802544190284
Reverse  Reaction 43  0.000175030766020729
Reverse  Reaction 5  0.000183840087461255
Reverse  Reaction 35  0.000297321330777284
Reverse  Reaction 11  0.000326419107864007
Reverse  Reaction 63  0.000464693218352857
Reverse  Reaction 27  0.000507493503463543
Reverse  Reaction 15  0.000543996911899647
Reverse  Reaction 28  0.000659861549924196
Reverse  Reaction 42  0.00079354399745841
Reverse  Reaction 18  0.00088718660386306
Reverse  Reaction 7  0.000891022538571035
Reverse  Reaction 48  0.00172926649982152
Reverse  Reaction 58  0.0020901475838583
Reverse  Reaction 44  0.00258349035657405
Reverse  Reaction 17  0.0047957340669952
Reverse  Reaction 45  0.00724730179449375
Reverse  Reaction 31  0.0113005044060406
Reverse  Reaction 40  0.0266061298369107
Reverse  Reaction 37  0.0278617799543521
Reverse  Reaction 56  0.0335013935007282
Reverse  Reaction 3  0.0386836179578153
Reverse  Reaction 62  0.0449829236142434
Reverse  Reaction 61  0.0731704008495751
Reverse  Reaction 39  0.17441580021743
Reverse  Reaction 41  0.242666175050817
Reverse  Reaction 34  0.282156513749663
Reverse  Reaction 19  0.284651069320427
Reverse  Reaction 46  0.353960749712388
Reaction 21  2.65555052795916e-07
Reaction 23  9.65066418064913e-07
Reaction 38  1.97795534028744e-05
Reaction 1  1.99144877950711e-05
Reaction 13  2.20296368066119e-05
Reaction 2  3.01086022514823e-05
Reaction 20  4.5926943770907e-05
Reaction 22  6.54214371838278e-05
Reaction 14  0.000165706685950761
Reaction 32  0.000427729536887034
Reaction 24  0.00123452687175447
Reaction 49  0.00171458673892465
Reaction 58  0.00203483219883547
Reaction 8  0.00208933247158809
Reaction 5  0.00243954779998703
Reaction 43  0.00313303820563117
Reaction 28  0.00315033572398461
Reaction 29  0.00432410581916994
Reaction 12  0.0057324416995053
Reaction 9  0.00723850770916207
Reaction 36  0.00726467938447275
Reaction 60  0.00837038219010652
Reaction 55  0.00967047269391794
Reaction 10  0.00995938113965295
Reaction 57  0.0108452284679802
Reaction 3  0.0112397150848352
Reaction 52  0.0116823131946808
Reaction 54  0.0119088964202926
Reaction 59  0.0135395604545309
Reaction 33  0.0181258503488236
Reaction 40  0.0227744636401871
Reaction 47  0.0253199166571105
Reaction 44  0.0254598000870415
Reaction 37  0.0255259521093582
Reaction 26  0.0266583779916076
Reaction 51  0.0304954476547812
Reaction 15  0.0371215003811294
Reaction 11  0.0399553627436466
Reaction 7  0.0444807410030957
Reaction 25  0.0535989530406037
Reaction 41  0.0589427122863707
Reaction 16  0.0610705690098053
Reaction 35  0.0679283414934569
Reaction 31  0.0770607686330011
Reaction 4  0.101457456453875
Reaction 62  0.117137049211189
Reaction 50  0.122522429384353
Reaction 56  0.124033601156345
Reaction 30  0.125925739820876
Reaction 48  0.141585643145976
Reaction 42  0.142533461326142
Reaction 27  0.14699292988816
Reaction 39  0.164887706718602
Reaction 6  0.168098424304262
Reaction 61  0.179259480480642
Reaction 17  0.201385465570516
Reaction 19  0.203439999114996
Reaction 64  0.233186012643771
Reaction 34  0.282007968901971
Reaction 45  0.285566918056148
Reaction 18  0.337396372672854
Reaction 53  0.455185941896524
Reaction 63  0.47505870587493
Reaction 46  0.475815176666636


After this step, by comparing the reference trajectories with the new ones, we choose to delete 25 reactions, so the next step is performed with 16 species and 39 reactions.

(graph)

QSS step

The QSS step provides the QSS criteria of each species and the different links with the others species :


Species H2  0.0769830846273742
Species H  0.0376368421057076
Species O  0.0167167775887314
Species O2  0.258674891061719
Species OH  0.0125468871801414
Species H2O  0.178212801707615
Species HO2  0.0117252032062939
Species H2O2  0.022738289520887
Species CH3  0.135965474597304
Species CH4  0.792369178550483
Species CO  0.7113619941787
Species CO2  0.677676406648207
Species HCO  0.00241863256278453
Species CH2O  0.0628591925432011
Species CH3O  0.00992597522895945
Species N2  0
Interactions with species H2  with QSS Criteria 0.0769830846273742
O:1  OH:1  CH3:1  HCO:1  
Interactions with species H  with QSS Criteria 0.0376368421057076
OH:1  H2O:3  HO2:3  CH3:1  HCO:1  CH2O:3  CH3O:1  N2:1  
Interactions with species O  with QSS Criteria 0.0167167775887314
H2:1  OH:1  H2O:2  HO2:1  CH3:1  CH2O:1  CH3O:1  
Interactions with species OH  with QSS Criteria 0.0125468871801414
H2:1  H:1  O:1  OH:3  HO2:1  H2O2:1  CH3:2  HCO:2  CH2O:1  CH3O:1  
Interactions with species H2O  with QSS Criteria 0.178212801707615
H:3  O:2  HO2:2  CH3:1  HCO:2  
Interactions with species HO2  with QSS Criteria 0.0117252032062939
H:3  O:1  OH:1  H2O:2  HO2:2  CH3:2  CH2O:1  N2:1  
Interactions with species H2O2  with QSS Criteria 0.022738289520887
OH:1  
Interactions with species CH3  with QSS Criteria 0.135965474597304  
H2:1  H:1  O:1  OH:2  H2O:1  HO2:2  HCO:1  
Interactions with species HCO  with QSS Criteria 0.00241863256278453
H2:1  H:1  OH:2  H2O:2  CH3:1  
Interactions with species CH2O  with QSS Criteria 0.0628591925432011
H:3  O:1  OH:1  HO2:1  
Interactions with species CH3O  with QSS Criteria 0.00992597522895945
H:1  O:1  OH:1  
Interactions with species N2  with QSS Criteria 0
H:1  HO2:1  


We choose to put the species CH3O and HCO in QSS hypothesis due to their low QSS coefficient. The species HO2 could have been a good candidate too but it is linked to himself (non linearity).

In order to obtain the trajectories of the 14-species 26-reaction reduced scheme with these 3 species in QSS hypothesis, we run the getQSSfile step and we obtain the following graphs :

File:QSS 12sp Premixed

Optimisation

Bibliography