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initial field generation before apply GRI MECH 3.0

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This commit is contained in:
ignis 2018-01-24 03:51:48 +09:00
parent 981eaf2dfd
commit 2ec6037736
11 changed files with 878 additions and 161 deletions
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4
0.org/C3H8 → 0.org/CH4
View file

@ -11,7 +11,7 @@ FoamFile
format ascii;
class volScalarField;
location "0";
object C3H8;
object CH4;
}
dimensions [ 0 0 0 0 0 0 0 ];
@ -23,7 +23,7 @@ boundaryField
nzLow
{
type fixedValue;
value uniform 0.5;
value uniform 0.14046;
}
nzUpp
{

4
0.org/N2
View file

@ -23,12 +23,12 @@ boundaryField
nzLow
{
type fixedValue;
value uniform 0.5;
value uniform 0.85954;
}
nzUpp
{
type fixedValue;
value uniform 0.77;
value uniform 0.440011;
}
outlet
{

2
0.org/O2
View file

@ -28,7 +28,7 @@ boundaryField
nzUpp
{
type fixedValue;
value uniform 0.23;
value uniform 0.559989;
}
outlet
{

4
0.org/U
View file

@ -23,12 +23,12 @@ boundaryField
nzLow
{
type fixedValue;
value uniform ( 0.0 0.5 0 );
value uniform ( 0.0 0.2 0 );
}
nzUpp
{
type fixedValue;
value uniform ( 0 -0.5 0 );
value uniform ( 0 -0.2 0 );
}
outlet
{

970
cantera-transport.cti
View file

@ -1,142 +1,862 @@
#
# 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) )
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 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='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 = "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='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 = "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='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 = "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='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 = "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='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 = "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)
)
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 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 1
reaction('O2 + H => OH + O', [2.000000e+14, 0.0, 70300.0])
# Reaction 2
reaction( "CO + 0.5 O2 <=> CO2", [2.00000E+09, 0, 12000])
# 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])

35
constant/polyMesh/blockMeshDict
View file

@ -18,33 +18,30 @@ convertToMeters 1e-3; // 1 m / 1000 mm
vertices
(
( 0.0000000000000e+00 -7.5000000000000e+00 -0.0000000000000e+00 ) // 0
( 7.4997144229813e+00 -7.5000000000000e+00 -6.5449016237805e-02 ) // 1
( 7.4997144229813e+00 7.5000000000000e+00 -6.5449016237805e-02 ) // 2
( 0.0000000000000e+00 7.5000000000000e+00 -0.0000000000000e+00 ) // 3
( 7.4997144229813e+00 -7.5000000000000e+00 6.5449016237805e-02 ) // 4
( 7.4997144229813e+00 7.5000000000000e+00 6.5449016237805e-02 ) // 5
( 7.4997144229813e+00 -7.5000000000000e+00 -6.5449016237805e-02 ) // 6
( 3.9998476922567e+01 -7.5000000000000e+00 -3.4906141993496e-01 ) // 7
( 3.9998476922567e+01 7.5000000000000e+00 -3.4906141993496e-01 ) // 8
( 7.4997144229813e+00 7.5000000000000e+00 -6.5449016237805e-02 ) // 9
( 7.4997144229813e+00 -7.5000000000000e+00 6.5449016237805e-02 ) // 10
( 3.9998476922567e+01 -7.5000000000000e+00 3.4906141993496e-01 ) // 11
( 3.9998476922567e+01 7.5000000000000e+00 3.4906141993496e-01 ) // 12
( 7.4997144229813e+00 7.5000000000000e+00 6.5449016237805e-02 ) // 13
( 0.0000000000000e+00 -5.0000000000000e+00 -0.0000000000000e+00 ) // 0
( 4.9998096153209e+00 -5.0000000000000e+00 -4.3632677491870e-02 ) // 1
( 4.9998096153209e+00 5.0000000000000e+00 -4.3632677491870e-02 ) // 2
( 0.0000000000000e+00 5.0000000000000e+00 -0.0000000000000e+00 ) // 3
( 4.9998096153209e+00 -5.0000000000000e+00 4.3632677491870e-02 ) // 4
( 4.9998096153209e+00 5.0000000000000e+00 4.3632677491870e-02 ) // 5
( 4.9998096153209e+00 -5.0000000000000e+00 -4.3632677491870e-02 ) // 6
( 3.9998476922567e+01 -5.0000000000000e+00 -3.4906141993496e-01 ) // 7
( 3.9998476922567e+01 5.0000000000000e+00 -3.4906141993496e-01 ) // 8
( 4.9998096153209e+00 5.0000000000000e+00 -4.3632677491870e-02 ) // 9
( 4.9998096153209e+00 -5.0000000000000e+00 4.3632677491870e-02 ) // 10
( 3.9998476922567e+01 -5.0000000000000e+00 3.4906141993496e-01 ) // 11
( 3.9998476922567e+01 5.0000000000000e+00 3.4906141993496e-01 ) // 12
( 4.9998096153209e+00 5.0000000000000e+00 4.3632677491870e-02 ) // 13
)
;
blocks
(
hex ( 0 1 2 3 0 4 5 3 ) ( 75 150 1 ) simpleGrading ( 1 1 1 ) // inner
hex ( 6 7 8 9 10 11 12 13 ) ( 325 150 1 ) simpleGrading ( 1 1 1 ) // outer
hex ( 0 1 2 3 0 4 5 3 ) ( 50 100 1 ) simpleGrading ( 1 1 1 ) // inner
hex ( 6 7 8 9 10 11 12 13 ) ( 350 100 1 ) simpleGrading ( 1 1 1 ) // outer
)
;
edges
(
);

4
constant/thermophysicalProperties
View file

@ -30,8 +30,8 @@ inertSpecie N2;
chemistryReader foamChemistryReader;
foamChemistryFile "$FOAM_CASE/constant/2step-be/reactions";
foamChemistryFile "$FOAM_CASE/constant/methane-1step/reactions";
foamChemistryThermoFile "$FOAM_CASE/constant/2step-be/thermo.compressibleGas";
foamChemistryThermoFile "$FOAM_CASE/constant/methane-1step/thermo.compressibleGas";
// ************************************************************************* //

6
job.mpi
View file

@ -1,9 +1,9 @@
#!/bin/bash
#SBATCH -J uae_2step # Job name
#SBATCH -J 050ch4-1step # Job name
#SBATCH -o job.%j.out # Name of stdout output file (%j expands to jobId)
#SBATCH -n 80 # Total number of mpi tasks requested
#SBATCH --ntasks-per-node=16
#SBATCH -n 100 # Total number of mpi tasks requested
#SBATCH --ntasks-per-node=10
#SBATCH --mail-user=ignis@postech.ac.kr
#SBATCH --mail-type=ALL

4
system/controlDict
View file

@ -17,11 +17,11 @@ FoamFile
application reactingFoam;
startFrom latestTime; // startTime; //
startFrom startTime; // latestTime; //
startTime 0;
stopAt noWriteNow; // nextWrite; // writeNow; // endTime; //
stopAt endTime; // noWriteNow; // nextWrite; // writeNow; //
endTime 1.0;

4
system/decomposeParDict
View file

@ -15,7 +15,7 @@ FoamFile
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
numberOfSubdomains 80;
numberOfSubdomains 100;
// method manual;
method simple;
@ -24,7 +24,7 @@ method simple;
simpleCoeffs
{
// n ( 4 5 1 );
n ( 80 1 1 );
n ( 100 1 1 );
delta 0.001;
}

2
system/fvOptions
View file

@ -27,7 +27,7 @@ source1
fixedTemperatureConstraintCoeffs
{
mode uniform;
temperature 2200;
temperature 2000;
}
}