Difference between revisions of "Premix CH 4/Air flame with scheme GRI12"

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(Optimisation)
(DRGEP step)
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followed by the the species associated with their rank :
 
followed by the the species associated with their rank :
  
  4.17578965277519e-189 AR  
+
  1.37642e-15 AR
  1.81320667696424e-06  HCCOH  
+
  2.12795e-06  HCCOH
  3.33272520534669e-05  C2H  
+
  4.32935e-05  C2H
  0.000136594690602079 CH2CO  
+
  0.000157543 CH2CO
  0.000228724937160335 C  
+
  0.000362521 C
  0.00039194258246205 C2H2  
+
  0.000444401 C2H2
  0.000909271897890726 HCCO  
+
  0.00101888 HCCO
  0.00324304055657054 CH
+
  0.00357515 C2H3
  0.00391278892730799 C2H3
+
  0.00398744 CH3OH
  0.00395833642581853 CH3OH
+
  0.00409277 CH
  0.00517918655958378 CH2OH  
+
  0.00543294 CH2OH
  0.0158390004661296 C2H4  
+
  0.0126485 C2H4
  0.0158390004661296 C2H5  
+
  0.0126485 C2H5
  0.0160151369051444 CH2(S)
+
  0.0170844 CH2(S)
  0.0209164664682532 C2H6
+
  0.0190984 C2H6
  0.0317122146887158 CH2  
+
  0.0314311 CH2
  0.0395596174129288 H2O2
+
  0.0362943 H2O2
  0.0796917798682698 H2  
+
  0.0844714 H2
  0.0949180222420726 CH3  
+
  0.0862782 CH3
  0.108929211050051 HCO
+
  0.105794 CH2O
  0.123697044495215 CH2O
+
  0.110349 HCO
  0.154156160901222 H2O  
+
  0.141159 H2O
  0.165970760424094 CH3O  
+
  0.150828 CH3O
  0.222439341655666 O  
+
  0.218864 O
  0.292243743837601 HO2  
+
  0.294638 HO2
  0.501413374426018 OH  
+
  0.48461 OH
  0.501449580770414 H  
+
  0.48475 H
  1  O2  
+
  1  O2
 
  1  CH4
 
  1  CH4
  1  CO  
+
  1  CO
  1  CO2  
+
  1  CO2
 
  1  N2
 
  1  N2
 +
  
  

Revision as of 15:56, 31 January 2019

Objectives

The Stochastic_GRI12 test case describes a reduction of the GRI1.2 scheme for a 1D premixed flame. Starting with 32 species and 177 reactions, we reduce to 14 species and 26 reactions.

Key parameters

The target species considered for this test case are O2, CO and CO2. The characteristics of the premixed flame are displayed below :

listFlames.push_back(new PremixedFlames(/*T_fuel*/ 300, 
                                        /*T_ox*/ 300,
                                        /*Pressure*/ 1E+05,
                                        /*Ratio*/ 0.75,
                                        /*Y_fuel*/ "CH4:1.0",
                                        /*X_fuel*/ "",
                                        /*Y_ox*/ "O2:0.21, N2:0.79",
                                        /*X_ox*/ "",
                                        /*reference_flame_path*/ "flames/flame__Phi_0_75__P_100000__T_300.cantera",
                                        /*flame_path*/ "flames/flame"));

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 :

1.37642e-15  AR
2.12795e-06  HCCOH
4.32935e-05  C2H
0.000157543  CH2CO
0.000362521  C
0.000444401  C2H2
0.00101888  HCCO
0.00357515  C2H3
0.00398744  CH3OH
0.00409277  CH
0.00543294  CH2OH
0.0126485  C2H4
0.0126485  C2H5
0.0170844  CH2(S)
0.0190984  C2H6
0.0314311  CH2
0.0362943  H2O2
0.0844714  H2
0.0862782  CH3
0.105794  CH2O
0.110349  HCO
0.141159  H2O
0.150828  CH3O
0.218864  O
0.294638  HO2
0.48461  OH
0.48475  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 14 species for the next step.

DRGEPSpec 14Sp 42R Premixed.png

Fig1 : Comparison between the reference trajectories of the target species, the temperature and the flame speed (in black), and the trajectories computed with the reduced mechanism with 14 transported species and 42 reactions, after a DRGEP species reduction (in red).

From the reduced scheme with 14 species, the DRGEP reaction step displays the associated 42 reactions (forward, reverse and global) with their rank :


Reaction 11  1.76836114590199e-05
Reaction 1  2.00306712724843e-05
Reaction 2  5.32560412611922e-05
Reaction 12  0.000199370652543748
Reaction 22  0.000203838178516555
Reaction 6  0.00205742513026953
Reaction 18  0.00214112144276709
Reaction 31  0.00256497802215946
Reaction 36  0.00423851339874798
Reaction 38  0.00628440315477067
Reaction 10  0.00709110759390656
Reaction 34  0.00727675619860293
Reaction 7  0.00816841794021552
Reaction 32  0.0105674795412113
Reaction 8  0.011392637948932
Reaction 37  0.0121416498847893
Reaction 25  0.0223800727572329
Reaction 24  0.0282453396822729
Reaction 29  0.0283685654460358
Reaction 13  0.0346772420107361
Reaction 9  0.0420990341989184
Reaction 5  0.0436190317079101
Reaction 19  0.052214327287295
Reaction 14  0.0559978780179485
Reaction 40  0.116797747919766
Reaction 3  0.119098963953184
Reaction 35  0.124498803353466
Reaction 26  0.139190739846114
Reaction 21  0.156522233136118
Reaction 30  0.159814723012322
Reaction 20  0.170817390107279
Reaction 39  0.1880142273317
Reaction 23  0.196350171114342
Reaction 4  0.216840758956933
Reaction 15  0.216904850055577
Reaction 42  0.233730982227189
Reaction 17  0.288086975041949
Reaction 27  0.28850598819427
Reaction 16  0.313186383157947
Reaction 33  0.436800577699977
Reaction 41  0.466945029846514
Reaction 28  0.467986201698403


After this step, by comparing the reference trajectories with the new ones, we choose to delete 16 reactions, so the next step is performed with 14 species and 26 reactions.

DRGEPR 14sp 26R Premixed.png

Fig2 : Comparison between the trajectories of the target species, the temperature and the flame speed computed with the reduced 14-species 42-reaction mechanism (in black) , and the trajectories computed with the reduced mechanism with 14 transported species and 26 reactions after a DRGEP reaction reduction (in red).

QSS step

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

Species H  0.0581710482364302
Species O  0.0160759870785582
Species O2  0.277560360139677
Species OH  0.0144373005142915
Species H2O  0.314791474636433
Species HO2  0.010252726793236
Species CH3  0.100336627880574
Species CH4  0.79524736833312
Species CO  0.694064507028327
Species CO2  0.692897407440143
Species HCO  0.00243878401227475
Species CH2O  0.0772557856780877
Species CH3O  0.0207969879289909
Species N2  0
Interactions with species H  with QSS Criteria 0.0581710482364302
HO2:2  CH3:1  CH2O:2  CH3O:1  N2:1  
Interactions with species O  with QSS Criteria 0.0160759870785582
OH:1  HO2:1  CH3:1  CH2O:1  CH3O:1  
Interactions with species OH  with QSS Criteria 0.0144373005142915
O:1  OH:2  HO2:1  CH3:2  HCO:2  CH2O:1  CH3O:1  
Interactions with species HO2  with QSS Criteria 0.010252726793236
H:2  O:1  OH:1  CH3:1  CH2O:1  N2:1  
Interactions with species CH3  with QSS Criteria 0.100336627880574
H:1  O:1  OH:2  HO2:1  
Interactions with species HCO  with QSS Criteria 0.00243878401227475
OH:2  
Interactions with species CH2O  with QSS Criteria 0.0772557856780877
H:2  O:1  OH:1  HO2:1  
Interactions with species CH3O  with QSS Criteria 0.0207969879289909
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 2 species in QSS hypothesis, we run the getQSSfile step and we obtain the following graphs.We observe that the final state and the shape of the trajectories are conserved. It is under these conditions that the optimisation step will be efficient.

QSS 12sp Premixed.png

Fig3 : Comparison between the reference trajectories of the target species, the temperature and the flame speed (in black), and the trajectories computed with the reduced mechanism with 12 transported species and 26 reactions after a DRGEp reaction reduction (in red).

Optimisation

The final step of the ORCh method, the genetic algorithm, enables to recover the trajectories of the target species. Firstly, we allowed a 10 % variation on the pre exponential factor, the temperature exposant and 6 % on the energy activation in order to find their optimal values.

A population of 42 elements was used during 48 generations.

Secondly, in order to obtain more precise trajectories, we allowed a 1 % variation on the pre exponential factor, the temperature exposant and the energy activation. 34 more generations were performed in that case.

The following trajectories of the temperature, the flame speed and the target species match perfectly the ones of the reference detailed scheme with only 12 transported species and 26 reactions.

Optim PremixGRI12.png

Fig4 : Comparison between the reference trajectories of the target species, the temperature and the flame speed (in black), and the trajectories computed with the reduced mechanism with 12 transported species and 26 reactions after optimisation (in red).

Bibliography