118 lines
4.5 KiB
Text
118 lines
4.5 KiB
Text
# 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 ")
|