# # Generated from file CM2.dat # by ck2cti on Mon Apr 4 13:46:26 2011 # # Transport data from file transport.dat. ################ CORRECTIONS ###################################### # Temperature correction: corrspeed=(2802.0-T0)/(Tcti-T0) or +1%adiff->0.558%T (perfect for small variations!!!) adiff=0.8733 # Speed correction: adiff=(2.90/scti)**2 Corrspeed=0.16492 # CO2 formation correction Corr1=5.0 # CH4 correction Corr2=0.000246 ################################################################### units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") ideal_gas(name = "mymech2", elements = " O H C N ", species = """ CH4 O2 CO2 H2O CO """, 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*adiff, -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*adiff, 1.843731800E+01] ) ), transport = gas_transport( geom = "nonlinear", diam = 3.746, well_depth = 141.4, polar = 2.6, rot_relax = 13), note = "L 8/88" ) species(name = "O2", atoms = " O:2 ", thermo = ( NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, -1.063943560E+03*adiff, 3.657675730E+00] ), NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, -1.088457720E+03*adiff, 5.453231290E+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*adiff, 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*adiff, 2.271638060E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.763, well_depth = 244, polar = 2.65, rot_relax = 2.1), note = "L 7/88" ) species(name = "H2O", atoms = " H:2 O:1 ", thermo = ( NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, -3.029372670E+04*adiff, -8.490322080E-01] ), NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, -3.000429710E+04*adiff, 4.966770100E+00] ) ), transport = gas_transport( geom = "nonlinear", diam = 2.605, well_depth = 572.4, dipole = 1.844, rot_relax = 4), note = "L 8/89" ) 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*adiff, 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*adiff, 7.818687720E+00] ) ), transport = gas_transport( geom = "linear", diam = 3.65, well_depth = 98.1, polar = 1.95, rot_relax = 1.8), note = "TPIS79" ) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # Reaction 1 reaction( "CH4 + 1.5 O2 => CO + 2 H2O", [2.0E+15*Corrspeed, 0, 35000], order = " CH4:0.9 O2:1.1 ") # Reaction 2 reaction( "CO + 0.5 O2 => CO2", [2.0E+09*Corrspeed*Corr1, 0, 12000]) reaction( " CO2 => CO + 0.5 O2", [2.0E+09*Corrspeed*Corr1*Corr2, 0, 12000])