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May 3, 2016, 12:27 |
cantera 2.2.1 two steps mechanism
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New Member
Angelo Greco
Join Date: May 2016
Posts: 1
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Dear Users
I am a new user of cantera and I am trying to run 1D premixed free flame using a reduced mechanism. The reactions run into cantera is the following phi=1.0 gas= ct.Solution('ch4_2step.cti') # use one step model input (.cti) file stoich_O2 =gas.n_atoms(Fuel,'C') + 0.25*gas.n_atoms(Fuel,'H') X={Fuel: phi/stoich_O2, 'O2': 1.0, 'N2':3.76} # set the gas state gas.TPX=T,P,X The program converge only when I put 'N2':0.0, but I would like to have the Nitrogen in the mixture calculation. I tried to take into account the nitrogen by putting this following reaction # Reaction 4 reaction(" N2 => N2", [0.0,0,12000.0]) but with no success and only a time integration error. I did not find any examples on how to add your own mechanism in the a cti.file. Therefore , I do not know if the error is coming from my writing of the cti file or to the way I add the nitrogen. Thank you very much for the help. Best regards ################################################## ################################################## ############################ units(length='cm', time='s', quantity='mol', act_energy='cal/mol') ideal_gas(name = "ch4_2steps", elements = " O H C N ", species = """ CH4 O2 CO2 H2O CO H2 N2""", reactions = "all", transport = "Mix", initial_state = state(temperature = 300.0, pressure = OneAtm) ) #------------------------------------------------------------------------------- # Species data #------------------------------------------------------------------------------- species(name = "CH4", atoms = " C:1 H:4 ", thermo = ( NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08, 1.666939560E-11, -1.024664760E+04, -4.641303760E+00] ), NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09, -1.018152300E-13, -9.468344590E+03, 1.843731800E+01] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.75, well_depth = 141.40, polar = 2.60, rot_relax = 13.00), note = "L 8/88") species(name='O2', atoms='O:2', thermo=(NASA([200.00, 1000.00], [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, 3.65767573E+00]), NASA([1000.00, 3500.00], [ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07, 2.09470555E-10, -2.16717794E-14, -1.08845772E+03, 5.45323129E+00])), transport=gas_transport(geom='linear', diam=3.458, well_depth=107.4, polar=1.6, rot_relax=3.8), note='TPIS89') species(name = "CO2", atoms = " C:1 O:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03, -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, -4.837196970E+04, 9.901052220E+00] ), NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03, -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, -4.875916600E+04, 2.271638060E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.76, well_depth = 244.00, polar = 2.65, rot_relax = 2.10), note = "L 7/88") species(name='H2O', atoms='O:1 H:2', thermo=(NASA([200.00, 1000.00], [ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06, -5.48797062E-09, 1.77197817E-12, -3.02937267E+04, -8.49032208E-01]), NASA([1000.00, 3500.00], [ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07, -9.70419870E-11, 1.68200992E-14, -3.00042971E+04, 4.96677010E+00])), transport=gas_transport(geom='nonlinear', diam=2.605, well_depth=572.4, dipole=1.844, rot_relax=4.0), note='L8/89') species(name = "CO", atoms = " C:1 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04, 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, -1.434408600E+04, 3.508409280E+00] ), NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03, -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, -1.415187240E+04, 7.818687720E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.65, well_depth = 98.10, polar = 1.95, rot_relax = 1.80), note = "TPIS79" ) species(name = "H2", atoms = " H:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, -9.179351730E+02, 6.830102380E-01] ), NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, -9.501589220E+02, -3.205023310E+00] ) ), transport = gas_transport( geom = "linear", diam = 2.92, well_depth = 38.00, polar = 0.79, rot_relax = 280.00), note = "TPIS78" ) species(name = "N2", atoms = " N:2 ", thermo = ( NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, -1.020899900E+03, 3.950372000E+00] ), NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, -9.227977000E+02, 5.980528000E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.62, well_depth = 97.53, polar = 1.76, rot_relax = 4.00), note = "121286" ) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 reaction(" CH4 + 0.5 O2 => CO + 2 H2 ", [2.0E15,0,35000.0], order="CH4:0.9 O2:1.1") # Reaction 2 reaction(" CO2 => CO + 0.5 O2", [8.11E10,0,77194.0]) # Reaction 3 reaction(" CO + 0.5 O2 => CO2", [2.0E9,0,12000.0]) |
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