Difference between revisions of "Premix CH 4/Air flame with scheme GRI12"
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Revision as of 17:31, 18 March 2017
This test case concerns the reduction of the detailed scheme GRI12 for a premixed /air flame at atmospheric pressure and initial temperature of the oxidizer and the methane at 300 K, for an equivalence ratio of 0.75. The target species are : , and .
DRGEP species 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.
DRGEP reaction 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.
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 N2, 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 16-species 39-reaction reduced scheme with these 3 species in QSS hypothesis, we run the getQSSfile step and we obtain the following graphs :
(insert : graph of getQSSfile)
