From b68842aa8d395fca45a80350fcd9989656c999a6 Mon Sep 17 00:00:00 2001 From: Yeongdo Park Date: Tue, 6 Nov 2018 23:18:33 +0900 Subject: [PATCH] propane-air mechanisms from CERFACS Cantera page --- propane-air-ctis/1S_C3H8_CM1.cti | 118 +++++ propane-air-ctis/2STEP_mech.cti | 142 +++++ propane-air-ctis/Peters_C3H8.cti | 862 +++++++++++++++++++++++++++++++ 3 files changed, 1122 insertions(+) create mode 100644 propane-air-ctis/1S_C3H8_CM1.cti create mode 100644 propane-air-ctis/2STEP_mech.cti create mode 100644 propane-air-ctis/Peters_C3H8.cti diff --git a/propane-air-ctis/1S_C3H8_CM1.cti b/propane-air-ctis/1S_C3H8_CM1.cti new file mode 100644 index 0000000..d43b34f --- /dev/null +++ b/propane-air-ctis/1S_C3H8_CM1.cti @@ -0,0 +1,118 @@ +# CH4_BFER mechanisme: C3H8+5O2 => 3CO2+4H2O +# +# +# Transport data from file ../transport/gri30_tran.dat. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + +ideal_gas(name = "C3H8_CM1_mix", + elements = " O H C N ", + species = """ C3H8 O2 CO2 H2O N2 """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +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, 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, 5.453231290E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.46, + well_depth = 107.40, + polar = 1.60, + rot_relax = 3.80), + note = "TPIS89" + ) + +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, -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, 4.966770100E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.60, + well_depth = 572.40, + dipole = 1.84, + rot_relax = 4.00), + note = "L 8/89" + ) + +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 = "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" + ) + +species(name = "C3H8", + atoms = " C:3 H:8 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, + 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, + -1.395852000E+04, 1.920169100E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, + -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, + -1.646751600E+04, -1.789234900E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 4/85" + ) + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- +# Reaction +reaction( " C3H8 + 5 O2 => 3 CO2 + 4 H2O ", [3.291653E+10, 0.0, 31125.8], order="C3H8:0.856 O2:0.503 ") diff --git a/propane-air-ctis/2STEP_mech.cti b/propane-air-ctis/2STEP_mech.cti new file mode 100644 index 0000000..9978cd7 --- /dev/null +++ b/propane-air-ctis/2STEP_mech.cti @@ -0,0 +1,142 @@ +# +# Generated from file 2STEP_mech +# by ck2cti on Wed Jul 29 11:47:22 2009 +# +# Transport data from file 2STEP_tran. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "gas", + elements = " C H O N ", + species = """ CO C3H8 CO2 H2O N2 O2 """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +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) + ) + +species(name = "C3H8", + atoms = " C:3 H:8 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, + 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, + -1.395852000E+04, 1.920169100E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, + -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, + -1.646751600E+04, -1.789234900E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.98, + well_depth = 266.80, + rot_relax = 1.00) + ) + +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) + ) + +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, -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, 4.966770100E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.60, + well_depth = 572.40, + dipole = 1.84, + rot_relax = 4.00) + ) + +species(name = "N2", + atoms = " N:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.298680000E+00, 1.408240000E-03, + -3.963220000E-06, 5.641510000E-09, -2.444850000E-12, + -1.020900000E+03, 3.950000000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487980000E-03, + -5.684800000E-07, 1.009700000E-10, -6.750000000E-15, + -9.228000000E+02, 5.981000000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.62, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00) + ) + +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, 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, 5.453231290E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.46, + well_depth = 107.40, + polar = 1.60, + rot_relax = 3.80) + ) + + + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +reaction( "C3H8 + 3.5 O2 => 3 CO + 4 H2O", [5.82320E+12, 0, 34000], + order = " C3H8:0.8 O2:0.86 ") + +# Reaction 2 +reaction( "CO + 0.5 O2 <=> CO2", [2.00000E+09, 0, 12000]) diff --git a/propane-air-ctis/Peters_C3H8.cti b/propane-air-ctis/Peters_C3H8.cti new file mode 100644 index 0000000..c649fba --- /dev/null +++ b/propane-air-ctis/Peters_C3H8.cti @@ -0,0 +1,862 @@ +units(length='cm', time='s', quantity='mol', act_energy='J/mol') + +ideal_gas(name='gas', + elements="O H C N", + species="""C3H8 C3H3 O H OH + CO H2 O2 H2O HO2 + H2O2 CH CH2 CH3 CH4 + C2H C2H2 C2H3 C2H4 C2H5 + C2H6 C3H6 I*C3H7 N*C3H7 CO2 + HCO CH2O C2HO C3H4 C3H5 + N2""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name='C3H8', + atoms='H:8 C:3', + thermo=(NASA([300.00, 1000.00], + [ 8.96920800E-01, 2.66898610E-02, 5.43142510E-06, + -2.12600070E-08, 9.24333010E-12, -1.39549180E+04, + 1.93553310E+01]), + NASA([1000.00, 5000.00], + [ 7.52521710E+00, 1.88903400E-02, -6.28392440E-06, + 9.17937280E-10, -4.81240990E-14, -1.64645470E+04, + -1.78439030E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.992, + well_depth=268.5, + rot_relax=1.0), + note='L4/80') + +species(name='C3H3', + atoms='H:3 C:3', + thermo=(NASA([300.00, 1000.00], + [ 3.09084080E+00, 1.35495820E-02, 2.72535330E-06, + -1.43631850E-08, 7.19814100E-12, 3.73565440E+04, + 8.49168900E+00]), + NASA([1000.00, 5000.00], + [ 5.74697260E+00, 9.61553130E-03, -3.80514910E-06, + 6.89939070E-10, -4.65615970E-14, 3.65299310E+04, + -5.86345020E+00])), + transport=gas_transport(geom='linear', + diam=4.76, + well_depth=252.0, + rot_relax=1.0)) + +species(name='O', + atoms='O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.94642870E+00, -1.63816650E-03, 2.42103160E-06, + -1.60284320E-09, 3.89069640E-13, 2.91476440E+04, + 2.96399490E+00]), + NASA([1000.00, 5000.00], + [ 2.54205960E+00, -2.75506190E-05, -3.10280330E-09, + 4.55106740E-12, -4.36805150E-16, 2.92308030E+04, + 4.92030800E+00])), + transport=gas_transport(geom='atom', + diam=2.75, + well_depth=80.0), + note='J6/62') + +species(name='H', + atoms='H:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54716270E+04, + -4.60117620E-01]), + NASA([1000.00, 5000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54716270E+04, + -4.60117630E-01])), + transport=gas_transport(geom='atom', + diam=2.05, + well_depth=145.0), + note='J9/65') + +species(name='OH', + atoms='H:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.83655180E+00, -1.07020140E-03, 9.48497570E-07, + 2.08435750E-10, -2.33842650E-13, 3.67158070E+03, + 4.98054560E-01]), + NASA([1000.00, 5000.00], + [ 2.91312300E+00, 9.54182480E-04, -1.90843250E-07, + 1.27307950E-11, 2.48039410E-16, 3.96470600E+03, + 5.42887350E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note='J12/70') + +species(name='CO', + atoms='C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.71009280E+00, -1.61909640E-03, 3.69235940E-06, + -2.03196740E-09, 2.39533440E-13, -1.43563100E+04, + 2.95553510E+00]), + NASA([1000.00, 5000.00], + [ 2.98406960E+00, 1.48913900E-03, -5.78996840E-07, + 1.03645770E-10, -6.93535500E-15, -1.42452280E+04, + 6.34791560E+00])), + transport=gas_transport(geom='linear', + diam=3.631, + well_depth=104.2, + polar=1.95, + rot_relax=1.8), + note='J9/65') + +species(name='H2', + atoms='H:2', + thermo=(NASA([300.00, 1000.00], + [ 3.05744510E+00, 2.67652000E-03, -5.80991620E-06, + 5.52103910E-09, -1.81227390E-12, -9.88904740E+02, + -2.29970560E+00]), + NASA([1000.00, 5000.00], + [ 3.10019010E+00, 5.11194640E-04, 5.26442100E-08, + -3.49099730E-11, 3.69453450E-15, -8.77380420E+02, + -1.96294210E+00])), + transport=gas_transport(geom='linear', + diam=2.69, + well_depth=99.5, + polar=0.79, + rot_relax=280.0), + note='J3/61') + +species(name='O2', + atoms='O:2', + thermo=(NASA([300.00, 1000.00], + [ 3.62559850E+00, -1.87821840E-03, 7.05545440E-06, + -6.76351370E-09, 2.15559930E-12, -1.04752260E+03, + 4.30527780E+00]), + NASA([1000.00, 5000.00], + [ 3.62195350E+00, 7.36182640E-04, -1.96522280E-07, + 3.62015580E-11, -2.89456270E-15, -1.20198250E+03, + 3.61509600E+00])), + transport=gas_transport(geom='linear', + diam=3.382, + well_depth=126.3, + polar=1.6, + rot_relax=3.8), + note='J9/65') + +species(name='H2O', + atoms='H:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.07012750E+00, -1.10844990E-03, 4.15211800E-06, + -2.96374040E-09, 8.07021030E-13, -3.02797220E+04, + -3.22700460E-01]), + NASA([1000.00, 5000.00], + [ 2.71676330E+00, 2.94513740E-03, -8.02243740E-07, + 1.02266820E-10, -4.84721450E-15, -2.99058260E+04, + 6.63056710E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.884, + well_depth=583.7, + rot_relax=4.0), + note='J3/61') + +species(name='HO2', + atoms='H:1 O:2', + thermo=(NASA([298.00, 1000.00], + [ 3.24114920E+00, 3.16546230E-03, 7.38710180E-07, + -2.36525110E-09, 9.52097990E-13, -8.58022400E+02, + 8.11793900E+00]), + NASA([1000.00, 6000.00], + [ 4.09799720E+00, 2.08482290E-03, -5.02545790E-07, + 5.41347180E-11, -2.23966310E-15, -1.17477800E+03, + 3.33242700E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8)) + +species(name='H2O2', + atoms='H:2 O:2', + thermo=(NASA([300.00, 1000.00], + [ 3.38875360E+00, 6.56922600E-03, -1.48501260E-07, + -4.62580550E-09, 2.47151470E-12, -1.76631470E+04, + 6.78536310E+00]), + NASA([1000.00, 5000.00], + [ 4.57316670E+00, 4.33613630E-03, -1.47468880E-06, + 2.34890370E-10, -1.43165360E-14, -1.80069610E+04, + 5.01136960E-01])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8), + note='L2/69') + +species(name='CH', + atoms='H:1 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.56327520E+00, -2.00313720E-04, -4.01298140E-07, + 1.82269220E-09, -8.67683110E-13, 7.04055060E+04, + 1.76280230E+00]), + NASA([1000.00, 5000.00], + [ 2.26731160E+00, 2.20430000E-03, -6.22501910E-07, + 6.96899400E-11, -2.12749520E-15, 7.08380370E+04, + 8.78893520E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note='J12/67') + +species(name='CH2', + atoms='H:2 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.58833470E+00, 2.17241370E-03, -1.33234080E-06, + 1.94694450E-09, -8.94313940E-13, 4.53151880E+04, + 2.26278690E+00]), + NASA([1000.00, 5000.00], + [ 2.75254790E+00, 3.97820470E-03, -1.49217310E-06, + 2.59568990E-10, -1.71106730E-14, 4.55477590E+04, + 6.65347990E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.8, + well_depth=144.0, + rot_relax=13.0), + note='J12/72') + +species(name='CH3', + atoms='H:3 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.46663500E+00, 3.83018450E-03, 1.01168020E-06, + -1.88592360E-09, 6.68031820E-13, 1.63131040E+04, + 2.41721920E+00]), + NASA([1000.00, 5000.00], + [ 2.84003270E+00, 6.08690860E-03, -2.17403380E-06, + 3.60425760E-10, -2.27253000E-14, 1.64498130E+04, + 5.50567510E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.8, + well_depth=144.0, + rot_relax=13.0), + note='J6/69') + +species(name='CH4', + atoms='H:4 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.82619320E+00, -3.97945810E-03, 2.45583400E-05, + -2.27329260E-08, 6.96269570E-12, -1.01449500E+04, + 8.66900730E-01]), + NASA([1000.00, 5000.00], + [ 1.50270720E+00, 1.04167980E-02, -3.91815220E-06, + 6.77778990E-10, -4.42837060E-14, -9.97870780E+03, + 1.07071430E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.721, + well_depth=161.35, + rot_relax=13.0), + note='J3/61') + +species(name='C2H', + atoms='H:1 C:2', + thermo=(NASA([300.00, 1000.00], + [ 2.40767980E+00, 1.01745310E-02, -1.38365310E-05, + 1.04764140E-08, -3.07593920E-12, 6.28164740E+04, + 8.71704100E+00]), + NASA([1000.00, 5000.00], + [ 4.56483940E+00, 2.00594610E-03, -4.93484810E-07, + 7.42849010E-11, -5.43096100E-15, 6.22823560E+04, + -1.98727810E+00])), + transport=gas_transport(geom='linear', + diam=4.1, + well_depth=209.0, + rot_relax=2.5)) + +species(name='C2H2', + atoms='H:2 C:2', + thermo=(NASA([300.00, 1000.00], + [ 1.41027680E+00, 1.90572750E-02, -2.45013900E-05, + 1.63908720E-08, -4.13454470E-12, 2.61882080E+04, + 1.13938270E+01]), + NASA([1000.00, 5000.00], + [ 4.57510830E+00, 5.12383580E-03, -1.74523540E-06, + 2.86730650E-10, -1.79514260E-14, 2.56074280E+04, + -3.57379400E+00])), + transport=gas_transport(geom='linear', + diam=4.08, + well_depth=218.8, + rot_relax=2.5), + note='J3/61') + +species(name='C2H3', + atoms='H:3 C:2', + thermo=(NASA([300.00, 1000.00], + [ 2.96175990E+00, 8.92724780E-03, -7.53947640E-07, + -2.84865170E-09, 1.18926010E-12, 3.23965540E+04, + 7.92748760E+00]), + NASA([1000.00, 5000.00], + [ 6.14009770E+00, 3.73770940E-03, -2.70317220E-07, + -1.53774190E-10, 2.19529530E-14, 3.12115170E+04, + -9.68643400E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.1, + well_depth=209.0, + rot_relax=2.5)) + +species(name='C2H4', + atoms='H:4 C:2', + thermo=(NASA([300.00, 1000.00], + [ 1.42568210E+00, 1.13831400E-02, 7.98900060E-06, + -1.62536790E-08, 6.74912560E-12, 5.33707550E+03, + 1.46218190E+01]), + NASA([1000.00, 5000.00], + [ 3.45521520E+00, 1.14918030E-02, -4.36517500E-06, + 7.61550950E-10, -5.01232000E-14, 4.47731190E+03, + 2.69879590E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.081, + well_depth=244.8, + rot_relax=2.0), + note='J9/65') + +species(name='C2H5', + atoms='H:5 C:2', + thermo=(NASA([300.00, 1000.00], + [ 2.91071870E+00, 9.26902150E-03, 9.04350510E-06, + -1.15359640E-08, 3.27956780E-12, 1.27389830E+04, + 7.78620670E+00]), + NASA([1000.00, 5000.00], + [ 3.31212810E+00, 1.39507360E-02, -5.07431880E-06, + 8.28573100E-10, -5.02697720E-14, 1.22774910E+04, + 4.10151290E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.302, + well_depth=252.3, + rot_relax=2.0)) + +species(name='C2H6', + atoms='H:6 C:2', + thermo=(NASA([300.00, 1000.00], + [ 2.14157880E+00, 1.05297200E-02, 1.87302740E-05, + -2.66911870E-08, 1.00493320E-11, -1.14104860E+04, + 1.16477570E+01]), + NASA([1000.00, 1500.00], + [ 2.15552810E+00, 1.47798610E-02, 2.33528040E-06, + -6.41464280E-09, 1.90369250E-12, -1.15245170E+04, + 1.07763160E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.371, + well_depth=241.0, + rot_relax=2.0), + note='L5/72') + +species(name='C3H6', + atoms='H:6 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.49330710E+00, 2.09251750E-02, 4.48679380E-06, + -1.66891210E-08, 7.15814650E-12, 1.07482640E+03, + 1.61453400E+01]), + NASA([1000.00, 5000.00], + [ 6.73225690E+00, 1.49083360E-02, -4.94989940E-06, + 7.21202210E-10, -3.76620430E-14, -9.23570310E+02, + -1.33133480E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note='T12/81') + +species(name='I*C3H7', + atoms='H:7 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.71329980E+00, 2.54261640E-02, 1.58080820E-06, + -1.82128620E-08, 8.82771030E-12, 7.53580860E+03, + 1.29790080E+01]), + NASA([1000.00, 5000.00], + [ 8.06336880E+00, 1.57448760E-02, -5.18239180E-06, + 7.47724550E-10, -3.85442210E-14, 5.31387110E+03, + -2.19264680E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note='T8/81') + +species(name='N*C3H7', + atoms='H:7 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.92253680E+00, 2.47892740E-02, 1.81024920E-06, + -1.78326580E-08, 8.58299630E-12, 9.71328120E+03, + 1.39927150E+01]), + NASA([1000.00, 5000.00], + [ 7.97829060E+00, 1.57611330E-02, -5.17324320E-06, + 7.44389220E-10, -3.82497820E-14, 7.57940230E+03, + -1.93561100E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note='T8/81') + +species(name='CO2', + atoms='C:1 O:2', + thermo=(NASA([300.00, 1000.00], + [ 2.40077970E+00, 8.73509570E-03, -6.60708780E-06, + 2.00218610E-09, 6.32740390E-16, -4.83775270E+04, + 9.69514570E+00]), + NASA([1000.00, 5000.00], + [ 4.46080410E+00, 3.09817190E-03, -1.23925710E-06, + 2.27413250E-10, -1.55259540E-14, -4.89614420E+04, + -9.86359820E-01])), + transport=gas_transport(geom='linear', + diam=3.769, + well_depth=245.3, + polar=2.65, + rot_relax=2.1), + note='J9/65') + +species(name='HCO', + atoms='H:1 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.88401920E+00, -8.29744480E-04, 7.79008090E-06, + -7.06169620E-09, 1.99717300E-12, 4.05638600E+03, + 4.83541330E+00]), + NASA([1000.00, 5000.00], + [ 3.47383480E+00, 3.43702270E-03, -1.36326640E-06, + 2.49286450E-10, -1.70443310E-14, 3.95940050E+03, + 6.04533400E+00])), + transport=gas_transport(geom='linear', + diam=3.59, + well_depth=498.0, + rot_relax=2.0), + note='J12/70') + +species(name='CH2O', + atoms='H:2 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.79637830E+00, -2.57017850E-03, 1.85488150E-05, + -1.78691770E-08, 5.55044510E-12, -1.50889470E+04, + 4.75481630E+00]), + NASA([1000.00, 5000.00], + [ 2.83642490E+00, 6.86052980E-03, -2.68826470E-06, + 4.79712580E-10, -3.21184060E-14, -1.52360310E+04, + 7.85311690E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0, + rot_relax=2.0), + note='J3/61') + +species(name='C2HO', + atoms='H:1 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.32547510E+00, 1.57607580E-02, -1.02774140E-05, + -3.52127740E-10, 1.79253480E-12, 1.98406020E+04, + 1.07699810E+01]), + NASA([1000.00, 4000.00], + [ 7.61162310E+00, 1.41202180E-03, 4.46720550E-07, + -2.47232550E-10, 2.60930350E-14, 1.84811750E+04, + -1.63521220E+01])), + transport=gas_transport(geom='linear', + diam=2.5, + well_depth=150.0, + rot_relax=2.5)) + +species(name='C3H4', + atoms='H:4 C:3', + thermo=(NASA([300.00, 1000.00], + [ 3.25857510E+00, 1.24634100E-02, 1.00955880E-05, + -2.13096330E-08, 9.23291860E-12, 2.14665780E+04, + 7.28525930E+00]), + NASA([1000.00, 5000.00], + [ 5.04061860E+00, 1.25320880E-02, -4.51793050E-06, + 7.29732380E-10, -4.36503570E-14, 2.08668410E+04, + -2.81389330E+00])), + transport=gas_transport(geom='linear', + diam=4.76, + well_depth=252.0, + rot_relax=1.0)) + +species(name='C3H5', + atoms='H:5 C:3', + thermo=(NASA([300.00, 1000.00], + [-5.41004000E-01, 2.72841010E-02, -9.63653290E-07, + -1.91294620E-08, 9.83941750E-12, 1.51303950E+04, + 2.60673370E+01]), + NASA([1000.00, 5000.00], + [ 7.90919780E+00, 1.21152550E-02, -4.11758630E-06, + 6.15667960E-10, -3.32357330E-14, 1.23541560E+04, + -1.96723330E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.982, + well_depth=266.8, + rot_relax=1.0), + note='U12/77') + +species(name='N2', + atoms='N:2', + thermo=(NASA([300.00, 1000.00], + [ 3.67482610E+00, -1.20815000E-03, 2.32401020E-06, + -6.32175590E-10, -2.25772530E-13, -1.06115880E+03, + 2.35804240E+00]), + NASA([1000.00, 5000.00], + [ 2.89631940E+00, 1.51548660E-03, -5.72352770E-07, + 9.98073930E-11, -6.52235550E-15, -9.05861840E+02, + 6.16151480E+00])), + transport=gas_transport(geom='linear', + diam=3.632, + well_depth=104.23, + polar=1.76, + rot_relax=4.0), + note='J9/65') + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +reaction('O2 + H => OH + O', [2.000000e+14, 0.0, 70300.0]) + +# Reaction 2 +reaction('OH + O => O2 + H', [1.568000e+13, 0.0, 3520.0]) + +# Reaction 3 +reaction('H2 + O => OH + H', [5.060000e+04, 2.67, 26300.0]) + +# Reaction 4 +reaction('OH + H => H2 + O', [2.222000e+04, 2.67, 18290.0]) + +# Reaction 5 +reaction('H2 + OH => H2O + H', [1.000000e+08, 1.6, 13800.0]) + +# Reaction 6 +reaction('H2O + H => H2 + OH', [4.312000e+08, 1.6, 76460.0]) + +# Reaction 7 +reaction('OH + OH => H2O + O', [1.500000e+09, 1.14, 420.0]) + +# Reaction 8 +reaction('H2O + O => OH + OH', [1.473000e+10, 1.14, 71090.0]) + +# Reaction 9 +three_body_reaction('O2 + H + M => HO2 + M', [2.300000e+18, -0.8, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 10 +three_body_reaction('HO2 + M => O2 + H + M', [3.190000e+18, -0.8, 195390.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 11 +reaction('HO2 + H => OH + OH', [1.500000e+14, 0.0, 4200.0]) + +# Reaction 12 +reaction('HO2 + H => H2 + O2', [2.500000e+13, 0.0, 2900.0]) + +# Reaction 13 +reaction('HO2 + OH => H2O + O2', [6.000000e+13, 0.0, 0.0]) + +# Reaction 14 +reaction('HO2 + H => H2O + O', [3.000000e+13, 0.0, 7200.0]) + +# Reaction 15 +reaction('HO2 + O => OH + O2', [1.800000e+13, 0.0, -1700.0]) + +# Reaction 16 +reaction('HO2 + HO2 => H2O2 + O2', [2.500000e+11, 0.0, -5200.0]) + +# Reaction 17 +three_body_reaction('OH + OH + M => H2O2 + M', [3.250000e+22, -2.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 18 +three_body_reaction('H2O2 + M => OH + OH + M', [1.692000e+24, -2.0, 202290.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 19 +reaction('H2O2 + H => H2O + OH', [1.000000e+13, 0.0, 15000.0]) + +# Reaction 20 +reaction('H2O2 + OH => H2O + HO2', [5.400000e+12, 0.0, 4200.0]) + +# Reaction 21 +reaction('H2O + HO2 => H2O2 + OH', [1.802000e+13, 0.0, 134750.0]) + +# Reaction 22 +three_body_reaction('H + H + M => H2 + M', [1.800000e+18, -1.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 23 +three_body_reaction('OH + H + M => H2O + M', [2.200000e+22, -2.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 24 +three_body_reaction('O + O + M => O2 + M', [2.900000e+17, -1.0, 0.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 25 +reaction('CO + OH => CO2 + H', [4.400000e+06, 1.5, -3100.0]) + +# Reaction 26 +reaction('CO2 + H => CO + OH', [4.956000e+08, 1.5, 89760.0]) + +# Reaction 27 +reaction('CH + O2 => HCO + O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 28 +reaction('CO2 + CH => HCO + CO', [3.400000e+12, 0.0, 2900.0]) + +# Reaction 29 +reaction('HCO + H => CO + H2', [2.000000e+14, 0.0, 0.0]) + +# Reaction 30 +reaction('HCO + OH => CO + H2O', [1.000000e+14, 0.0, 0.0]) + +# Reaction 31 +reaction('HCO + O2 => CO + HO2', [3.000000e+12, 0.0, 0.0]) + +# Reaction 32 +three_body_reaction('HCO + M => CO + H + M', [7.100000e+14, 0.0, 70300.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 33 +three_body_reaction('CO + H + M => HCO + M', [1.136000e+15, 0.0, 9970.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 34 +reaction('CH2 + H => CH + H2', [8.400000e+09, 1.5, 1400.0]) + +# Reaction 35 +reaction('CH + H2 => CH2 + H', [5.830000e+09, 1.5, 13080.0]) + +# Reaction 36 +reaction('CH2 + O => CO + H + H', [8.000000e+13, 0.0, 0.0]) + +# Reaction 37 +reaction('CH2 + O2 => CO + OH + H', [6.500000e+12, 0.0, 6300.0]) + +# Reaction 38 +reaction('CH2 + O2 => CO2 + H + H', [6.500000e+12, 0.0, 6300.0]) + +# Reaction 39 +reaction('CH2O + H => HCO + H2', [2.500000e+13, 0.0, 16700.0]) + +# Reaction 40 +reaction('CH2O + O => HCO + OH', [3.500000e+13, 0.0, 14600.0]) + +# Reaction 41 +reaction('CH2O + OH => HCO + H2O', [3.000000e+13, 0.0, 5000.0]) + +# Reaction 42 +three_body_reaction('CH2O + M => HCO + H + M', [1.400000e+17, 0.0, 320000.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 43 +reaction('CH3 + H => CH2 + H2', [1.800000e+14, 0.0, 63000.0]) + +# Reaction 44 +reaction('CH2 + H2 => CH3 + H', [3.680000e+13, 0.0, 44300.0]) + +# Reaction 45 +falloff_reaction('CH3 + H (+ M) => CH4 (+ M)', + kf=[2.108000e+14, 0.0, 0.0], + kf0=[6.257000e+23, -1.8, 0.0], + falloff=Troe(A=0.577, T3=1e-50, T1=2370.0)) + +# Reaction 46 +reaction('CH3 + O => CH2O + H', [7.000000e+13, 0.0, 0.0]) + +# Reaction 47 +falloff_reaction('CH3 + CH3 (+ M) => C2H6 (+ M)', + kf=[3.613000e+13, 0.0, 0.0], + kf0=[1.270000e+41, -7.0, 11560.0], + falloff=Troe(A=0.62, T3=73.0, T1=1180.0)) + +# Reaction 48 +reaction('CH3 + O2 => CH2O + OH', [3.400000e+11, 0.0, 37400.0]) + +# Reaction 49 +reaction('CH4 + H => CH3 + H2', [2.200000e+04, 3.0, 36600.0]) + +# Reaction 50 +reaction('CH3 + H2 => CH4 + H', [8.391000e+02, 3.0, 34560.0]) + +# Reaction 51 +reaction('CH4 + O => CH3 + OH', [1.200000e+07, 2.1, 31900.0]) + +# Reaction 52 +reaction('CH4 + OH => CH3 + H2O', [1.600000e+06, 2.1, 10300.0]) + +# Reaction 53 +reaction('CH3 + H2O => CH4 + OH', [2.631000e+05, 2.1, 70920.0]) + +# Reaction 54 +reaction('C2H + H2 => C2H2 + H', [1.100000e+13, 0.0, 12000.0]) + +# Reaction 55 +reaction('C2H2 + H => C2H + H2', [5.270000e+13, 0.0, 119950.0]) + +# Reaction 56 +reaction('C2H + O2 => C2HO + O', [5.000000e+13, 0.0, 6300.0]) + +# Reaction 57 +reaction('C2HO + H => CH2 + CO', [3.000000e+13, 0.0, 0.0]) + +# Reaction 58 +reaction('CH2 + CO => C2HO + H', [2.361000e+12, 0.0, -29390.0]) + +# Reaction 59 +reaction('C2HO + O => CO + CO + H', [1.000000e+14, 0.0, 0.0]) + +# Reaction 60 +reaction('C2H2 + O => CH2 + CO', [4.100000e+08, 1.5, 7100.0]) + +# Reaction 61 +reaction('C2H2 + O => C2HO + H', [4.300000e+14, 0.0, 50700.0]) + +# Reaction 62 +reaction('C2H2 + OH => C2H + H2O', [1.000000e+13, 0.0, 29300.0]) + +# Reaction 63 +reaction('C2H + H2O => C2H2 + OH', [9.000000e+12, 0.0, -15980.0]) + +# Reaction 64 +reaction('C2H2 + CH => C3H3', [2.100000e+14, 0.0, -0.5]) + +# Reaction 65 +reaction('C2H3 + H => C2H2 + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 66 +reaction('C2H3 + O2 => C2H2 + HO2', [5.400000e+11, 0.0, 0.0]) + +# Reaction 67 +falloff_reaction('C2H3 (+ M) => C2H2 + H (+ M)', + kf=[2.000000e+14, 0.0, 166290.0], + kf0=[1.187000e+42, -7.5, 190400.0], + falloff=Troe(A=0.65, T3=1e+50, T1=1e-50)) + +# Reaction 68 +falloff_reaction('C2H2 + H (+ M) => C2H3 (+ M)', + kf=[1.053000e+14, 0.0, 3390.0], + kf0=[6.249555e+41, -7.5, 27500.0], + falloff=Troe(A=0.65, T3=1e+50, T1=1e-50)) + +# Reaction 69 +reaction('C2H4 + H => C2H3 + H2', [1.500000e+14, 0.0, 42700.0]) + +# Reaction 70 +reaction('C2H3 + H2 => C2H4 + H', [9.600000e+12, 0.0, 32640.0]) + +# Reaction 71 +reaction('C2H4 + O => CH3 + CO + H', [1.600000e+09, 1.2, 3100.0]) + +# Reaction 72 +reaction('C2H4 + OH => C2H3 + H2O', [3.000000e+13, 0.0, 12600.0]) + +# Reaction 73 +reaction('C2H3 + H2O => C2H4 + OH', [8.283000e+12, 0.0, 65200.0]) + +# Reaction 74 +three_body_reaction('C2H4 + M => C2H2 + H2 + M', [2.500000e+17, 0.0, 319800.0], + efficiencies='CO2:1.5 CO:0.75 H2O:6.5 CH4:6.5 N2:0.4 O2:0.4') + +# Reaction 75 +reaction('C2H5 + H => CH3 + CH3', [3.000000e+13, 0.0, 0.0]) + +# Reaction 76 +reaction('CH3 + CH3 => C2H5 + H', [3.547000e+12, 0.0, 49680.0]) + +# Reaction 77 +reaction('C2H5 + O2 => C2H4 + HO2', [2.000000e+12, 0.0, 20900.0]) + +# Reaction 78 +falloff_reaction('C2H5 (+ M) => C2H4 + H (+ M)', + kf=[1.300000e+13, 0.0, 167000.0], + kf0=[1.000000e+16, 0.0, 126000.0], + falloff=Troe(A=0.5, T3=422.8, T1=422.8)) + +# Reaction 79 +falloff_reaction('C2H4 + H (+ M) => C2H5 (+ M)', + kf=[2.073000e+13, 0.0, 13610.0], + kf0=[1.594615e+15, 0.0, -27390.0], + falloff=Troe(A=0.5, T3=422.8, T1=422.8)) + +# Reaction 80 +reaction('C2H6 + H => C2H5 + H2', [5.400000e+02, 3.5, 21800.0]) + +# Reaction 81 +reaction('C2H6 + O => C2H5 + OH', [3.000000e+07, 2.0, 21400.0]) + +# Reaction 82 +reaction('C2H6 + OH => C2H5 + H2O', [6.300000e+06, 2.0, 2700.0]) + +# Reaction 83 +reaction('C3H3 + O2 => C2HO + CH2O', [6.000000e+12, 0.0, 0.0]) + +# Reaction 84 +reaction('C3H3 + O => C2H3 + CO', [3.800000e+13, 0.0, 0.0]) + +# Reaction 85 +reaction('C3H4 => C3H3 + H', [5.000000e+14, 0.0, 370000.0]) + +# Reaction 86 +reaction('C3H3 + H => C3H4', [1.700000e+13, 0.0, 19880.0]) + +# Reaction 87 +reaction('C3H4 + O => C2H2 + CH2O', [1.000000e+12, 0.0, 0.0]) + +# Reaction 88 +reaction('C3H4 + O => C2H3 + HCO', [1.000000e+12, 0.0, 0.0]) + +# Reaction 89 +reaction('C3H4 + OH => C2H3 + CH2O', [1.000000e+12, 0.0, 0.0]) + +# Reaction 90 +reaction('C3H4 + OH => C2H4 + HCO', [1.000000e+12, 0.0, 0.0]) + +# Reaction 91 +reaction('C3H5 => C3H4 + H', [3.980000e+13, 0.0, 293100.0]) + +# Reaction 92 +reaction('C3H4 + H => C3H5', [1.267000e+13, 0.0, 32480.0]) + +# Reaction 93 +reaction('C3H5 + H => C3H4 + H2', [1.000000e+13, 0.0, 0.0]) + +# Reaction 94 +reaction('C3H6 => C2H3 + CH3', [3.150000e+15, 0.0, 359300.0]) + +# Reaction 95 +reaction('C2H3 + CH3 => C3H6', [2.511000e+12, 0.0, -34690.0]) + +# Reaction 96 +reaction('C3H6 + H => C3H5 + H2', [5.000000e+12, 0.0, 6300.0]) + +# Reaction 97 +reaction('N*C3H7 => C2H4 + CH3', [9.600000e+13, 0.0, 129800.0]) + +# Reaction 98 +reaction('N*C3H7 => C3H6 + H', [1.250000e+14, 0.0, 154900.0]) + +# Reaction 99 +reaction('C3H6 + H => N*C3H7', [4.609000e+14, 0.0, 21490.0]) + +# Reaction 100 +reaction('I*C3H7 => C2H4 + CH3', [6.300000e+13, 0.0, 154500.0]) + +# Reaction 101 +reaction('I*C3H7 + O2 => C3H6 + HO2', [1.000000e+12, 0.0, 20900.0]) + +# Reaction 102 +reaction('C3H8 + H => N*C3H7 + H2', [1.300000e+14, 0.0, 40600.0]) + +# Reaction 103 +reaction('C3H8 + H => I*C3H7 + H2', [1.000000e+14, 0.0, 34900.0]) + +# Reaction 104 +reaction('C3H8 + O => N*C3H7 + OH', [3.000000e+13, 0.0, 24100.0]) + +# Reaction 105 +reaction('C3H8 + O => I*C3H7 + OH', [2.600000e+13, 0.0, 18700.0]) + +# Reaction 106 +reaction('C3H8 + OH => N*C3H7 + H2O', [3.700000e+12, 0.0, 6900.0]) + +# Reaction 107 +reaction('C3H8 + OH => I*C3H7 + H2O', [2.800000e+12, 0.0, 3600.0])