initial propane flame set up with 2-step global mechanism
This commit is contained in:
ignis
commit
186f6ab014
57 changed files with 38543 additions and 0 deletions
15
.gitignore
vendored
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|
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|
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|
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||||||
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|
||||||
|
| \\ / O peration | Version: 4.x |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
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|
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|
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|
{
|
||||||
|
type wedge;
|
||||||
|
}
|
||||||
|
back
|
||||||
|
{
|
||||||
|
type wedge;
|
||||||
|
}
|
||||||
|
axis
|
||||||
|
{
|
||||||
|
type empty;
|
||||||
|
}
|
||||||
|
walls
|
||||||
|
{
|
||||||
|
type zeroGradient;
|
||||||
|
}
|
||||||
|
coLow
|
||||||
|
{
|
||||||
|
type zeroGradient;
|
||||||
|
}
|
||||||
|
coUpp
|
||||||
|
{
|
||||||
|
type zeroGradient;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
77
0.org/p
Normal file
77
0.org/p
Normal file
|
|
@ -0,0 +1,77 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 4.x |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2;
|
||||||
|
format ascii;
|
||||||
|
class volScalarField;
|
||||||
|
location "0";
|
||||||
|
object p;
|
||||||
|
}
|
||||||
|
|
||||||
|
dimensions [ 1 -1 -2 0 0 0 0 ];
|
||||||
|
|
||||||
|
internalField uniform 101325;
|
||||||
|
|
||||||
|
boundaryField
|
||||||
|
{
|
||||||
|
nzLow
|
||||||
|
{
|
||||||
|
type zeroGradient;
|
||||||
|
}
|
||||||
|
nzUpp
|
||||||
|
{
|
||||||
|
type zeroGradient;
|
||||||
|
}
|
||||||
|
outlet
|
||||||
|
{
|
||||||
|
type totalPressure;
|
||||||
|
rho none;
|
||||||
|
psi none;
|
||||||
|
gamma 1;
|
||||||
|
p0 uniform 101325;
|
||||||
|
value uniform 101325;
|
||||||
|
}
|
||||||
|
front
|
||||||
|
{
|
||||||
|
type wedge;
|
||||||
|
}
|
||||||
|
back
|
||||||
|
{
|
||||||
|
type wedge;
|
||||||
|
}
|
||||||
|
axis
|
||||||
|
{
|
||||||
|
type empty;
|
||||||
|
}
|
||||||
|
walls
|
||||||
|
{
|
||||||
|
type zeroGradient;
|
||||||
|
}
|
||||||
|
coLow
|
||||||
|
{
|
||||||
|
type totalPressure;
|
||||||
|
rho none;
|
||||||
|
psi none;
|
||||||
|
gamma 1;
|
||||||
|
p0 uniform 101325;
|
||||||
|
value uniform 101325;
|
||||||
|
}
|
||||||
|
coUpp
|
||||||
|
{
|
||||||
|
type totalPressure;
|
||||||
|
rho none;
|
||||||
|
psi none;
|
||||||
|
gamma 1;
|
||||||
|
p0 uniform 101325;
|
||||||
|
value uniform 101325;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
142
cantera-transport.cti
Normal file
142
cantera-transport.cti
Normal file
|
|
@ -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])
|
||||||
2120
constant/GRI30/gri30.cti
Normal file
2120
constant/GRI30/gri30.cti
Normal file
File diff suppressed because it is too large
Load diff
449
constant/GRI30/grimech30.dat
Normal file
449
constant/GRI30/grimech30.dat
Normal file
|
|
@ -0,0 +1,449 @@
|
||||||
|
! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format
|
||||||
|
! See README30 file at anonymous FTP site unix.sri.com, directory gri;
|
||||||
|
! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
|
||||||
|
! through http://www.gri.org , under 'Basic Research',
|
||||||
|
! for additional information, contacts, and disclaimer
|
||||||
|
ELEMENTS
|
||||||
|
O H C N AR
|
||||||
|
END
|
||||||
|
SPECIES
|
||||||
|
H2 H O O2 OH H2O HO2 H2O2
|
||||||
|
C CH CH2 CH2(S) CH3 CH4 CO CO2
|
||||||
|
HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
|
||||||
|
C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH
|
||||||
|
NH2 NH3 NNH NO NO2 N2O HNO CN
|
||||||
|
HCN H2CN HCNN HCNO HOCN HNCO NCO N2
|
||||||
|
AR C3H7 C3H8 CH2CHO CH3CHO
|
||||||
|
END
|
||||||
|
!THERMO
|
||||||
|
! Insert GRI-Mech thermodynamics here or use in default file
|
||||||
|
!END
|
||||||
|
REACTIONS
|
||||||
|
2O+M<=>O2+M 1.200E+17 -1.000 .00
|
||||||
|
H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/
|
||||||
|
O+H+M<=>OH+M 5.000E+17 -1.000 .00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+H2<=>H+OH 3.870E+04 2.700 6260.00
|
||||||
|
O+HO2<=>OH+O2 2.000E+13 .000 .00
|
||||||
|
O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00
|
||||||
|
O+CH<=>H+CO 5.700E+13 .000 .00
|
||||||
|
O+CH2<=>H+HCO 8.000E+13 .000 .00
|
||||||
|
O+CH2(S)<=>H2+CO 1.500E+13 .000 .00
|
||||||
|
O+CH2(S)<=>H+HCO 1.500E+13 .000 .00
|
||||||
|
O+CH3<=>H+CH2O 5.060E+13 .000 .00
|
||||||
|
O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00
|
||||||
|
O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00
|
||||||
|
LOW/ 6.020E+14 .000 3000.00/
|
||||||
|
H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/
|
||||||
|
O+HCO<=>OH+CO 3.000E+13 .000 .00
|
||||||
|
O+HCO<=>H+CO2 3.000E+13 .000 .00
|
||||||
|
O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00
|
||||||
|
O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00
|
||||||
|
O+CH3O<=>OH+CH2O 1.000E+13 .000 .00
|
||||||
|
O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00
|
||||||
|
O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00
|
||||||
|
O+C2H<=>CH+CO 5.000E+13 .000 .00
|
||||||
|
O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00
|
||||||
|
O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00
|
||||||
|
O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00
|
||||||
|
O+C2H3<=>H+CH2CO 3.000E+13 .000 .00
|
||||||
|
O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00
|
||||||
|
O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00
|
||||||
|
O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00
|
||||||
|
O+HCCO<=>H+2CO 1.000E+14 .000 .00
|
||||||
|
O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00
|
||||||
|
O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00
|
||||||
|
O2+CO<=>O+CO2 2.500E+12 .000 47800.00
|
||||||
|
O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00
|
||||||
|
H+O2+M<=>HO2+M 2.800E+18 -.860 .00
|
||||||
|
O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/
|
||||||
|
H+2O2<=>HO2+O2 2.080E+19 -1.240 .00
|
||||||
|
H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00
|
||||||
|
H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00
|
||||||
|
H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00
|
||||||
|
H+O2<=>O+OH 2.650E+16 -.6707 17041.00
|
||||||
|
2H+M<=>H2+M 1.000E+18 -1.000 .00
|
||||||
|
H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/
|
||||||
|
2H+H2<=>2H2 9.000E+16 -.600 .00
|
||||||
|
2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00
|
||||||
|
2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00
|
||||||
|
H+OH+M<=>H2O+M 2.200E+22 -2.000 .00
|
||||||
|
H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/
|
||||||
|
H+HO2<=>O+H2O 3.970E+12 .000 671.00
|
||||||
|
H+HO2<=>O2+H2 4.480E+13 .000 1068.00
|
||||||
|
H+HO2<=>2OH 0.840E+14 .000 635.00
|
||||||
|
H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00
|
||||||
|
H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00
|
||||||
|
H+CH<=>C+H2 1.650E+14 .000 .00
|
||||||
|
H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00
|
||||||
|
LOW / 1.040E+26 -2.760 1600.00/
|
||||||
|
TROE/ .5620 91.00 5836.00 8552.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+CH2(S)<=>CH+H2 3.000E+13 .000 .00
|
||||||
|
H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00
|
||||||
|
LOW / 2.620E+33 -4.760 2440.00/
|
||||||
|
TROE/ .7830 74.00 2941.00 6964.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00
|
||||||
|
H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00
|
||||||
|
LOW / 2.470E+24 -2.570 425.00/
|
||||||
|
TROE/ .7824 271.00 2755.00 6570.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+HCO<=>H2+CO 7.340E+13 .000 .00
|
||||||
|
H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00
|
||||||
|
LOW / 1.270E+32 -4.820 6530.00/
|
||||||
|
TROE/ .7187 103.00 1291.00 4160.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00
|
||||||
|
LOW / 2.200E+30 -4.800 5560.00/
|
||||||
|
TROE/ .7580 94.00 1555.00 4200.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00
|
||||||
|
H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00
|
||||||
|
LOW / 4.360E+31 -4.650 5080.00/
|
||||||
|
TROE/ .600 100.00 90000.0 10000.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00
|
||||||
|
H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00
|
||||||
|
H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00
|
||||||
|
H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00
|
||||||
|
LOW / 4.660E+41 -7.440 14080.0/
|
||||||
|
TROE/ .700 100.00 90000.0 10000.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00
|
||||||
|
H+CH3O<=>H2+CH2O 2.000E+13 .000 .00
|
||||||
|
H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00
|
||||||
|
H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00
|
||||||
|
H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00
|
||||||
|
H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00
|
||||||
|
H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00
|
||||||
|
LOW / 3.750E+33 -4.800 1900.00/
|
||||||
|
TROE/ .6464 132.00 1315.00 5566.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00
|
||||||
|
LOW / 3.800E+40 -7.270 7220.00/
|
||||||
|
TROE/ .7507 98.50 1302.00 4167.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00
|
||||||
|
LOW / 1.400E+30 -3.860 3320.00/
|
||||||
|
TROE/ .7820 207.50 2663.00 6095.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H3<=>H2+C2H2 3.000E+13 .000 .00
|
||||||
|
H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00
|
||||||
|
LOW / 0.600E+42 -7.620 6970.00/
|
||||||
|
TROE/ .9753 210.00 984.00 4374.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00
|
||||||
|
H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00
|
||||||
|
LOW / 1.990E+41 -7.080 6685.00/
|
||||||
|
TROE/ .8422 125.00 2219.00 6882.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H5<=>H2+C2H4 2.000E+12 .000 .00
|
||||||
|
H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00
|
||||||
|
H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00
|
||||||
|
H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00
|
||||||
|
H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00
|
||||||
|
H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00
|
||||||
|
H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00
|
||||||
|
LOW / 5.070E+27 -3.420 84350.00/
|
||||||
|
TROE/ .9320 197.00 1540.00 10300.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
OH+H2<=>H+H2O 2.160E+08 1.510 3430.00
|
||||||
|
2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
|
||||||
|
LOW / 2.300E+18 -.900 -1700.00/
|
||||||
|
TROE/ .7346 94.00 1756.00 5182.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
2OH<=>O+H2O 3.570E+04 2.400 -2110.00
|
||||||
|
OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+C<=>H+CO 5.000E+13 .000 .00
|
||||||
|
OH+CH<=>H+HCO 3.000E+13 .000 .00
|
||||||
|
OH+CH2<=>H+CH2O 2.000E+13 .000 .00
|
||||||
|
OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00
|
||||||
|
OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00
|
||||||
|
OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00
|
||||||
|
LOW / 4.000E+36 -5.920 3140.00/
|
||||||
|
TROE/ .4120 195.0 5900.00 6394.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00
|
||||||
|
OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00
|
||||||
|
OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00
|
||||||
|
OH+CO<=>H+CO2 4.760E+07 1.228 70.00
|
||||||
|
OH+HCO<=>H2O+CO 5.000E+13 .000 .00
|
||||||
|
OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00
|
||||||
|
OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00
|
||||||
|
OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00
|
||||||
|
OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00
|
||||||
|
OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00
|
||||||
|
OH+C2H<=>H+HCCO 2.000E+13 .000 .00
|
||||||
|
OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00
|
||||||
|
OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00
|
||||||
|
OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00
|
||||||
|
OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00
|
||||||
|
OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00
|
||||||
|
OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00
|
||||||
|
OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00
|
||||||
|
OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00
|
||||||
|
2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00
|
||||||
|
DUPLICATE
|
||||||
|
2HO2<=>O2+H2O2 4.200E+14 .000 12000.00
|
||||||
|
DUPLICATE
|
||||||
|
HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00
|
||||||
|
HO2+CH3<=>O2+CH4 1.000E+12 .000 .00
|
||||||
|
HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00
|
||||||
|
HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00
|
||||||
|
HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00
|
||||||
|
C+O2<=>O+CO 5.800E+13 .000 576.00
|
||||||
|
C+CH2<=>H+C2H 5.000E+13 .000 .00
|
||||||
|
C+CH3<=>H+C2H2 5.000E+13 .000 .00
|
||||||
|
CH+O2<=>O+HCO 6.710E+13 .000 .00
|
||||||
|
CH+H2<=>H+CH2 1.080E+14 .000 3110.00
|
||||||
|
CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00
|
||||||
|
CH+CH2<=>H+C2H2 4.000E+13 .000 .00
|
||||||
|
CH+CH3<=>H+C2H3 3.000E+13 .000 .00
|
||||||
|
CH+CH4<=>H+C2H4 6.000E+13 .000 .00
|
||||||
|
CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00
|
||||||
|
LOW / 2.690E+28 -3.740 1936.00/
|
||||||
|
TROE/ .5757 237.00 1652.00 5069.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00
|
||||||
|
CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00
|
||||||
|
CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00
|
||||||
|
CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00
|
||||||
|
CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00
|
||||||
|
2CH2<=>H2+C2H2 1.600E+15 .000 11944.00
|
||||||
|
CH2+CH3<=>H+C2H4 4.000E+13 .000 .00
|
||||||
|
CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00
|
||||||
|
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00
|
||||||
|
LOW / 2.690E+33 -5.110 7095.00/
|
||||||
|
TROE/ .5907 275.00 1226.00 5185.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00
|
||||||
|
CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00
|
||||||
|
CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00
|
||||||
|
CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00
|
||||||
|
CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00
|
||||||
|
CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00
|
||||||
|
CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00
|
||||||
|
LOW / 1.880E+38 -6.360 5040.00/
|
||||||
|
TROE/ .6027 208.00 3922.00 10180.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00
|
||||||
|
CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00
|
||||||
|
CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00
|
||||||
|
CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00
|
||||||
|
CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00
|
||||||
|
CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00
|
||||||
|
CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00
|
||||||
|
CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00
|
||||||
|
CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00
|
||||||
|
CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00
|
||||||
|
2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00
|
||||||
|
LOW / 3.400E+41 -7.030 2762.00/
|
||||||
|
TROE/ .6190 73.20 1180.00 9999.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
2CH3<=>H+C2H5 6.840E+12 .100 10600.00
|
||||||
|
CH3+HCO<=>CH4+CO 2.648E+13 .000 .00
|
||||||
|
CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00
|
||||||
|
CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00
|
||||||
|
CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00
|
||||||
|
CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00
|
||||||
|
CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00
|
||||||
|
HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00
|
||||||
|
HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00
|
||||||
|
H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
HCO+O2<=>HO2+CO 13.45E+12 .000 400.00
|
||||||
|
CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00
|
||||||
|
CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00
|
||||||
|
C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00
|
||||||
|
C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00
|
||||||
|
C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00
|
||||||
|
C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00
|
||||||
|
LOW / 1.580E+51 -9.300 97800.00/
|
||||||
|
TROE/ .7345 180.00 1035.00 5417.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00
|
||||||
|
HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00
|
||||||
|
2HCCO<=>2CO+C2H2 1.000E+13 .000 .00
|
||||||
|
N+NO<=>N2+O 2.700E+13 .000 355.00
|
||||||
|
N+O2<=>NO+O 9.000E+09 1.000 6500.00
|
||||||
|
N+OH<=>NO+H 3.360E+13 .000 385.00
|
||||||
|
N2O+O<=>N2+O2 1.400E+12 .000 10810.00
|
||||||
|
N2O+O<=>2NO 2.900E+13 .000 23150.00
|
||||||
|
N2O+H<=>N2+OH 3.870E+14 .000 18880.00
|
||||||
|
N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00
|
||||||
|
N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00
|
||||||
|
LOW / 6.370E+14 .000 56640.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/
|
||||||
|
HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00
|
||||||
|
NO+O+M<=>NO2+M 1.060E+20 -1.410 .00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NO2+O<=>NO+O2 3.900E+12 .000 -240.00
|
||||||
|
NO2+H<=>NO+OH 1.320E+14 .000 360.00
|
||||||
|
NH+O<=>NO+H 4.000E+13 .000 .00
|
||||||
|
NH+H<=>N+H2 3.200E+13 .000 330.00
|
||||||
|
NH+OH<=>HNO+H 2.000E+13 .000 .00
|
||||||
|
NH+OH<=>N+H2O 2.000E+09 1.200 .00
|
||||||
|
NH+O2<=>HNO+O 4.610E+05 2.000 6500.00
|
||||||
|
NH+O2<=>NO+OH 1.280E+06 1.500 100.00
|
||||||
|
NH+N<=>N2+H 1.500E+13 .000 .00
|
||||||
|
NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00
|
||||||
|
NH+NO<=>N2+OH 2.160E+13 -.230 .00
|
||||||
|
NH+NO<=>N2O+H 3.650E+14 -.450 .00
|
||||||
|
NH2+O<=>OH+NH 3.000E+12 .000 .00
|
||||||
|
NH2+O<=>H+HNO 3.900E+13 .000 .00
|
||||||
|
NH2+H<=>NH+H2 4.000E+13 .000 3650.00
|
||||||
|
NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00
|
||||||
|
NNH<=>N2+H 3.300E+08 .000 .00
|
||||||
|
NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NNH+O2<=>HO2+N2 5.000E+12 .000 .00
|
||||||
|
NNH+O<=>OH+N2 2.500E+13 .000 .00
|
||||||
|
NNH+O<=>NH+NO 7.000E+13 .000 .00
|
||||||
|
NNH+H<=>H2+N2 5.000E+13 .000 .00
|
||||||
|
NNH+OH<=>H2O+N2 2.000E+13 .000 .00
|
||||||
|
NNH+CH3<=>CH4+N2 2.500E+13 .000 .00
|
||||||
|
H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HNO+O<=>NO+OH 2.500E+13 .000 .00
|
||||||
|
HNO+H<=>H2+NO 9.000E+11 .720 660.00
|
||||||
|
HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00
|
||||||
|
HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00
|
||||||
|
CN+O<=>CO+N 7.700E+13 .000 .00
|
||||||
|
CN+OH<=>NCO+H 4.000E+13 .000 .00
|
||||||
|
CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00
|
||||||
|
CN+O2<=>NCO+O 6.140E+12 .000 -440.00
|
||||||
|
CN+H2<=>HCN+H 2.950E+05 2.450 2240.00
|
||||||
|
NCO+O<=>NO+CO 2.350E+13 .000 .00
|
||||||
|
NCO+H<=>NH+CO 5.400E+13 .000 .00
|
||||||
|
NCO+OH<=>NO+H+CO 0.250E+13 .000 .00
|
||||||
|
NCO+N<=>N2+CO 2.000E+13 .000 .00
|
||||||
|
NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00
|
||||||
|
NCO+M<=>N+CO+M 3.100E+14 .000 54050.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00
|
||||||
|
NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00
|
||||||
|
HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HCN+O<=>NCO+H 2.030E+04 2.640 4980.00
|
||||||
|
HCN+O<=>NH+CO 5.070E+03 2.640 4980.00
|
||||||
|
HCN+O<=>CN+OH 3.910E+09 1.580 26600.00
|
||||||
|
HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00
|
||||||
|
HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00
|
||||||
|
HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00
|
||||||
|
H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00
|
||||||
|
LOW / 1.400E+26 -3.400 1900.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H2CN+N<=>N2+CH2 6.000E+13 .000 400.00
|
||||||
|
C+N2<=>CN+N 6.300E+13 .000 46020.00
|
||||||
|
CH+N2<=>HCN+N 3.120E+09 0.880 20130.00
|
||||||
|
CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00
|
||||||
|
LOW / 1.300E+25 -3.160 740.00/
|
||||||
|
TROE/ .6670 235.00 2117.00 4536.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/
|
||||||
|
CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00
|
||||||
|
CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00
|
||||||
|
C+NO<=>CN+O 1.900E+13 .000 .00
|
||||||
|
C+NO<=>CO+N 2.900E+13 .000 .00
|
||||||
|
CH+NO<=>HCN+O 4.100E+13 .000 .00
|
||||||
|
CH+NO<=>H+NCO 1.620E+13 .000 .00
|
||||||
|
CH+NO<=>N+HCO 2.460E+13 .000 .00
|
||||||
|
CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
|
||||||
|
CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00
|
||||||
|
CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00
|
||||||
|
CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
|
||||||
|
CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00
|
||||||
|
CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00
|
||||||
|
CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00
|
||||||
|
CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00
|
||||||
|
HCNN+O<=>CO+H+N2 2.200E+13 .000 .00
|
||||||
|
HCNN+O<=>HCN+NO 2.000E+12 .000 .00
|
||||||
|
HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00
|
||||||
|
HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00
|
||||||
|
HCNN+H<=>CH2+N2 1.000E+14 .000 .00
|
||||||
|
HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00
|
||||||
|
HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00
|
||||||
|
HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00
|
||||||
|
HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00
|
||||||
|
HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00
|
||||||
|
HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00
|
||||||
|
HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00
|
||||||
|
HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00
|
||||||
|
HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00
|
||||||
|
HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00
|
||||||
|
HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00
|
||||||
|
HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00
|
||||||
|
CH3+N<=>H2CN+H 6.100E+14 -.310 290.00
|
||||||
|
CH3+N<=>HCN+H2 3.700E+12 .150 -90.00
|
||||||
|
NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00
|
||||||
|
NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00
|
||||||
|
NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00
|
||||||
|
NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00
|
||||||
|
CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00
|
||||||
|
NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00
|
||||||
|
N+CO2<=>NO+CO 3.000E+12 .000 11300.00
|
||||||
|
O+CH3=>H+H2+CO 3.370E+13 .000 .00
|
||||||
|
O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00
|
||||||
|
O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00
|
||||||
|
OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00
|
||||||
|
CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00
|
||||||
|
LOW/ 4.820E+25 -2.80 590.0 /
|
||||||
|
TROE/ .578 122.0 2535.0 9365.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH2+O2=>2H+CO2 5.800E+12 .000 1500.00
|
||||||
|
CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00
|
||||||
|
CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00
|
||||||
|
CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00
|
||||||
|
C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00
|
||||||
|
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00
|
||||||
|
O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00
|
||||||
|
O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00
|
||||||
|
O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00
|
||||||
|
H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00
|
||||||
|
H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00
|
||||||
|
OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00
|
||||||
|
HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00
|
||||||
|
CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00
|
||||||
|
H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00
|
||||||
|
LOW/ 1.012E+42 -7.63 3854.0/
|
||||||
|
TROE/ 0.465 201.0 1773.0 5333.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00
|
||||||
|
O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00
|
||||||
|
O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00
|
||||||
|
H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00
|
||||||
|
H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00
|
||||||
|
OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00
|
||||||
|
OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00
|
||||||
|
CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00
|
||||||
|
LOW/ 2.710E+74 -16.82 13065.0 /
|
||||||
|
TROE/ .1527 291.0 2742.0 7748.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00
|
||||||
|
H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00
|
||||||
|
OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00
|
||||||
|
C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00
|
||||||
|
CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00
|
||||||
|
CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00
|
||||||
|
LOW/ 3.00E+63 -14.6 18170./
|
||||||
|
TROE/ .1894 277.0 8748.0 7891.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00
|
||||||
|
H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00
|
||||||
|
LOW/ 4.420E+61 -13.545 11357.0/
|
||||||
|
TROE/ .315 369.0 3285.0 6667.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00
|
||||||
|
OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
|
||||||
|
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
|
||||||
|
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
|
||||||
|
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
|
||||||
|
END
|
||||||
5579
constant/GRI30/grimech30.foam
Normal file
5579
constant/GRI30/grimech30.foam
Normal file
File diff suppressed because it is too large
Load diff
222
constant/GRI30/thermo30.dat
Normal file
222
constant/GRI30/thermo30.dat
Normal file
|
|
@ -0,0 +1,222 @@
|
||||||
|
THERMO ALL
|
||||||
|
300.000 1000.000 5000.000
|
||||||
|
! GRI-Mech Version 3.0 Thermodynamics released 7/30/99
|
||||||
|
! NASA Polynomial format for CHEMKIN-II
|
||||||
|
! see README file for disclaimer
|
||||||
|
O L 1/90O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
|
||||||
|
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
|
||||||
|
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
|
||||||
|
O2 TPIS89O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
|
||||||
|
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
|
||||||
|
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
|
||||||
|
H L 7/88H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
|
||||||
|
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
|
||||||
|
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
|
||||||
|
H2 TPIS78H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
|
||||||
|
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
|
||||||
|
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
|
||||||
|
OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
|
||||||
|
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
|
||||||
|
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
|
||||||
|
H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
|
||||||
|
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
|
||||||
|
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
|
||||||
|
HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
|
||||||
|
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
|
||||||
|
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
|
||||||
|
H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
|
||||||
|
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
|
||||||
|
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
|
||||||
|
C L11/88C 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
|
||||||
|
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
|
||||||
|
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
|
||||||
|
CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
|
||||||
|
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
|
||||||
|
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
|
||||||
|
CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
|
||||||
|
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
|
||||||
|
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
|
||||||
|
CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
|
||||||
|
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
|
||||||
|
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
|
||||||
|
CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1
|
||||||
|
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
|
||||||
|
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
|
||||||
|
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
|
||||||
|
CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1
|
||||||
|
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
|
||||||
|
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
|
||||||
|
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
|
||||||
|
CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
|
||||||
|
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
|
||||||
|
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
|
||||||
|
CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
|
||||||
|
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
|
||||||
|
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
|
||||||
|
HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
|
||||||
|
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
|
||||||
|
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
|
||||||
|
CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
|
||||||
|
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
|
||||||
|
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
|
||||||
|
CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
|
||||||
|
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
|
||||||
|
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
|
||||||
|
CH3O 121686C 1H 3O 1 G 300.00 3000.00 1000.000 1
|
||||||
|
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
|
||||||
|
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
|
||||||
|
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
|
||||||
|
CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
|
||||||
|
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
|
||||||
|
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
|
||||||
|
C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
|
||||||
|
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
|
||||||
|
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
|
||||||
|
C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
|
||||||
|
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
|
||||||
|
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
|
||||||
|
C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1
|
||||||
|
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
|
||||||
|
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
|
||||||
|
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
|
||||||
|
C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1
|
||||||
|
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
|
||||||
|
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
|
||||||
|
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
|
||||||
|
C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1
|
||||||
|
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
|
||||||
|
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
|
||||||
|
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
|
||||||
|
C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1
|
||||||
|
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
|
||||||
|
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
|
||||||
|
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
|
||||||
|
CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
|
||||||
|
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
|
||||||
|
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
|
||||||
|
HCCO SRIC91H 1C 2O 1 G 300.00 4000.00 1000.000 1
|
||||||
|
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
|
||||||
|
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
|
||||||
|
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
|
||||||
|
HCCOH SRI91C 2O 1H 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
|
||||||
|
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
|
||||||
|
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
|
||||||
|
H2CN 41687H 2C 1N 1 G 300.00 4000.000 1000.000 1
|
||||||
|
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
|
||||||
|
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
|
||||||
|
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
|
||||||
|
HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
|
||||||
|
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
|
||||||
|
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
|
||||||
|
HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
|
||||||
|
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
|
||||||
|
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
|
||||||
|
N L 6/88N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
|
||||||
|
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
|
||||||
|
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
|
||||||
|
NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
|
||||||
|
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
|
||||||
|
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
|
||||||
|
N2O L 7/88N 2O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
|
||||||
|
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
|
||||||
|
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
|
||||||
|
NH And94 N 1H 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
|
||||||
|
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
|
||||||
|
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
|
||||||
|
NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1
|
||||||
|
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
|
||||||
|
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
|
||||||
|
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
|
||||||
|
NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1
|
||||||
|
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
|
||||||
|
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
|
||||||
|
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
|
||||||
|
NO RUS 78N 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
|
||||||
|
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
|
||||||
|
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
|
||||||
|
NO2 L 7/88N 1O 2 G 200.000 6000.000 1000.000 1
|
||||||
|
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
|
||||||
|
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
|
||||||
|
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
|
||||||
|
HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1
|
||||||
|
6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2
|
||||||
|
1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3
|
||||||
|
4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4
|
||||||
|
HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1
|
||||||
|
5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2
|
||||||
|
-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3
|
||||||
|
5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4
|
||||||
|
HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1
|
||||||
|
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
|
||||||
|
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
|
||||||
|
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
|
||||||
|
NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
|
||||||
|
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
|
||||||
|
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
|
||||||
|
CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
|
||||||
|
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
|
||||||
|
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
|
||||||
|
HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1
|
||||||
|
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
|
||||||
|
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
|
||||||
|
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4
|
||||||
|
N2 121286N 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
|
||||||
|
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
|
||||||
|
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
|
||||||
|
AR 120186AR 1 G 300.000 5000.000 1000.000 1
|
||||||
|
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
|
||||||
|
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
|
||||||
|
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
|
||||||
|
C3H8 L 4/85C 3H 8 G 300.000 5000.000 1000.000 1
|
||||||
|
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
|
||||||
|
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
|
||||||
|
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
|
||||||
|
C3H7 L 9/84C 3H 7 G 300.000 5000.000 1000.000 1
|
||||||
|
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
|
||||||
|
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
|
||||||
|
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
|
||||||
|
CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
|
||||||
|
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
|
||||||
|
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4
|
||||||
|
CH2CHO SAND86O 1H 3C 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2
|
||||||
|
0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3
|
||||||
|
-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4
|
||||||
|
END
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
1166
constant/GRI30/thermo30.foam
Normal file
1166
constant/GRI30/thermo30.foam
Normal file
File diff suppressed because it is too large
Load diff
41
constant/chemistryProperties
Normal file
41
constant/chemistryProperties
Normal file
|
|
@ -0,0 +1,41 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "constant";
|
||||||
|
object chemistryProperties;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
chemistryType
|
||||||
|
{
|
||||||
|
chemistrySolver ode; // EulerImplicit; //
|
||||||
|
chemistryThermo psi;
|
||||||
|
}
|
||||||
|
|
||||||
|
chemistry on;
|
||||||
|
|
||||||
|
initialChemicalTimeStep 1e-10;
|
||||||
|
|
||||||
|
EulerImplicitCoeffs
|
||||||
|
{
|
||||||
|
cTauChem 1;
|
||||||
|
equilibriumRateLimiter off;
|
||||||
|
}
|
||||||
|
|
||||||
|
odeCoeffs
|
||||||
|
{
|
||||||
|
solver rodas23;
|
||||||
|
absTol 1e-12;
|
||||||
|
relTol 0.01;
|
||||||
|
}
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
28
constant/combustionProperties
Normal file
28
constant/combustionProperties
Normal file
|
|
@ -0,0 +1,28 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "constant";
|
||||||
|
object combustionProperties;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
combustionModel laminar<psiChemistryCombustion>;
|
||||||
|
|
||||||
|
active true; // false; //
|
||||||
|
|
||||||
|
laminarCoeffs
|
||||||
|
{
|
||||||
|
integrateReactionRate true;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
178
constant/cx-c3h8-h2.txt
Normal file
178
constant/cx-c3h8-h2.txt
Normal file
|
|
@ -0,0 +1,178 @@
|
||||||
|
LXCat, www.lxcat.net
|
||||||
|
Generated on 31 Dec 2017. All rights reserved.
|
||||||
|
|
||||||
|
RECOMMENDED REFERENCE FORMAT
|
||||||
|
- Morgan database, www.lxcat.net, retrieved on December 31, 2017.
|
||||||
|
|
||||||
|
CROSS SECTION DATA FORMAT
|
||||||
|
In downloaded files, each collision process is defined by a block consisting of
|
||||||
|
1st line
|
||||||
|
Keyword in capitals indicating the type of the collision. Possible collision types are elastic, effective, excitation,
|
||||||
|
ionization, or attachment (capital letters required, key words are case sensitive), where "elastic" is used to denote
|
||||||
|
the elastic momentum transfer cross section and where "effective" denotes the total momentum transfer cross section (sum
|
||||||
|
of elastic momentum transfer and total inelastic cross sections). The latter is useful for solving the Boltzmann
|
||||||
|
equation in the 2-term approximation.
|
||||||
|
2nd line
|
||||||
|
Name of the target particle species. This name is a character string, freely chosen by the user, e.g. "Ar". Optionally
|
||||||
|
for excitation processes, the name of the corresponding excited state can be specified on the same line, separated from
|
||||||
|
the first name either by arrow "->" (dash + greater than) or by double-head arrow "<->" (less than + dash +
|
||||||
|
greater than), e.g. "Ar -> Ar*" and "Ar <-> Ar*", respectively. In the later case BOLSIG+ will automatically
|
||||||
|
define the inverse superelastic process, constructing the superelastic cross-section by detailed balancing, and
|
||||||
|
considering the indicated excited state as the target. In this case, the ratio of statistical weights must be input in
|
||||||
|
the 3rd line (see below). Alternatively, superelastic collisions could be defined explicitly as excitation collisions
|
||||||
|
with a negative electron energy loss with user input cross sections and species name, "Ar*", for example.
|
||||||
|
3rd line
|
||||||
|
For elastic and effective collisions, the ratio of the electron mass to the target particle mass. For excitation or
|
||||||
|
ionization collisions, the electron energy loss (nominally the threshold energy) in eV. For attachment, the 3rd line is
|
||||||
|
missing. In case of an excitation process where an excited state has been indicated on the 2nd line using double-head
|
||||||
|
arrow "<->", the 3rd line must specify also ratio of the statistical weights of the final state to the initial state
|
||||||
|
as the second parameter in 3rd line this is needed by BOLSIG+ to calculate the de-excitation cross-section.
|
||||||
|
from 4th line (optionally)
|
||||||
|
User comments and reference information, maximum 100 lines. The only constraint on format is that these comment lines
|
||||||
|
must not start with a number.
|
||||||
|
Finally
|
||||||
|
Table of the cross section as a function of energy. The table starts and ends by a line of dashes "------" (at least 5),
|
||||||
|
and has otherwise two numbers per line: the energy in eV and the cross section in m2.
|
||||||
|
|
||||||
|
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
|
||||||
|
DATABASE: Morgan (Kinema Research Software)
|
||||||
|
PERMLINK: www.lxcat.net/Morgan
|
||||||
|
DESCRIPTION: Assembled over the course of 30 years WL Morgan and suitable for use with 2-term Boltzmann solvers.
|
||||||
|
CONTACT: W. Lowell Morgan, Kinema Research Software
|
||||||
|
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
|
||||||
|
|
||||||
|
************************************************************************************************************************
|
||||||
|
|
||||||
|
COMMENT: Data from Hayashi. CAR:
|
||||||
|
0.0 0.0 2.
|
||||||
|
|
||||||
|
********************************************************* C3H8 *********************************************************
|
||||||
|
|
||||||
|
EFFECTIVE
|
||||||
|
C3H8
|
||||||
|
1.245900e-5
|
||||||
|
SPECIES: e / C3H8
|
||||||
|
PROCESS: E + C3H8 -> E + C3H8, Effective
|
||||||
|
PARAM.: m/M = 0.000012459, complete set
|
||||||
|
UPDATED: 2011-06-06 18:16:58
|
||||||
|
COLUMNS: Energy (eV) | Cross section (m2)
|
||||||
|
-----------------------------
|
||||||
|
0.000000e+0 5.000000e-19
|
||||||
|
1.040000e-2 4.039000e-19
|
||||||
|
1.800000e-2 2.477000e-19
|
||||||
|
2.630000e-2 1.633000e-19
|
||||||
|
3.660000e-2 1.097000e-19
|
||||||
|
5.370000e-2 7.366000e-20
|
||||||
|
6.560000e-2 5.717000e-20
|
||||||
|
8.310000e-2 4.437000e-20
|
||||||
|
9.620000e-2 3.980000e-20
|
||||||
|
1.073000e-1 3.909000e-20
|
||||||
|
1.287000e-1 4.205000e-20
|
||||||
|
1.817000e-1 5.325000e-20
|
||||||
|
2.520000e-1 6.623000e-20
|
||||||
|
3.559000e-1 8.388000e-20
|
||||||
|
4.848000e-1 1.024000e-19
|
||||||
|
7.919000e-1 1.251000e-19
|
||||||
|
1.341000e+0 1.474000e-19
|
||||||
|
2.038000e+0 1.675000e-19
|
||||||
|
3.390000e+0 1.973000e-19
|
||||||
|
5.245000e+0 2.283000e-19
|
||||||
|
6.406000e+0 2.411000e-19
|
||||||
|
7.969000e+0 2.456000e-19
|
||||||
|
1.009000e+1 2.244000e-19
|
||||||
|
1.233000e+1 1.839000e-19
|
||||||
|
1.681000e+1 1.352000e-19
|
||||||
|
2.420000e+1 8.599000e-20
|
||||||
|
3.360000e+1 5.879000e-20
|
||||||
|
4.665000e+1 4.019000e-20
|
||||||
|
6.244000e+1 2.798000e-20
|
||||||
|
8.357000e+1 2.020000e-20
|
||||||
|
1.139000e+2 1.432000e-20
|
||||||
|
1.764000e+2 8.471000e-21
|
||||||
|
2.634000e+2 5.387000e-21
|
||||||
|
3.933000e+2 3.303000e-21
|
||||||
|
5.662000e+2 2.178000e-21
|
||||||
|
9.781000e+2 1.177000e-21
|
||||||
|
-----------------------------
|
||||||
|
|
||||||
|
************************************************************************************************************************
|
||||||
|
|
||||||
|
COMMENT: CAR:
|
||||||
|
7.35e-3 0.586 0 .
|
||||||
|
These cross sections are the same as those compiled by Phelps with two exception : (1) the rotational excitation
|
||||||
|
suggested by Morgan is lower than that of Phelps and (2) We have added the Phelps' data for the 13.86 eV excitation
|
||||||
|
process to the Morgan database. Morgan's original data didn't include the 13.86 eV excitation process.
|
||||||
|
|
||||||
|
********************************************************** H2 **********************************************************
|
||||||
|
|
||||||
|
EFFECTIVE
|
||||||
|
H2
|
||||||
|
2.720000e-4
|
||||||
|
SPECIES: e / H2
|
||||||
|
PROCESS: E + H2 -> E + H2, Effective
|
||||||
|
PARAM.: m/M = 0.000272, complete set
|
||||||
|
UPDATED: 2011-06-06 18:16:58
|
||||||
|
COLUMNS: Energy (eV) | Cross section (m2)
|
||||||
|
-----------------------------
|
||||||
|
0.000000e+0 6.400000e-20
|
||||||
|
1.000000e-3 6.400000e-20
|
||||||
|
2.000000e-3 6.499999e-20
|
||||||
|
3.000000e-3 6.600000e-20
|
||||||
|
5.000000e-3 6.800000e-20
|
||||||
|
7.000000e-3 7.099999e-20
|
||||||
|
8.500000e-3 7.200000e-20
|
||||||
|
1.000000e-2 7.300000e-20
|
||||||
|
1.500000e-2 7.699999e-20
|
||||||
|
2.000000e-2 8.000000e-20
|
||||||
|
3.000000e-2 8.499999e-20
|
||||||
|
4.000000e-2 8.960000e-20
|
||||||
|
5.000000e-2 9.280000e-20
|
||||||
|
7.000000e-2 9.850000e-20
|
||||||
|
1.000000e-1 1.050000e-19
|
||||||
|
1.200000e-1 1.085000e-19
|
||||||
|
1.500000e-1 1.140000e-19
|
||||||
|
1.700000e-1 1.160000e-19
|
||||||
|
2.000000e-1 1.200000e-19
|
||||||
|
2.500000e-1 1.250000e-19
|
||||||
|
3.000000e-1 1.300000e-19
|
||||||
|
3.500000e-1 1.345000e-19
|
||||||
|
4.000000e-1 1.390000e-19
|
||||||
|
5.000000e-1 1.470000e-19
|
||||||
|
7.000000e-1 1.630000e-19
|
||||||
|
1.000000e+0 1.740000e-19
|
||||||
|
1.200000e+0 1.780000e-19
|
||||||
|
1.300000e+0 1.800000e-19
|
||||||
|
1.500000e+0 1.825000e-19
|
||||||
|
1.700000e+0 1.825000e-19
|
||||||
|
1.900000e+0 1.810000e-19
|
||||||
|
2.100000e+0 1.790000e-19
|
||||||
|
2.200000e+0 1.770000e-19
|
||||||
|
2.500000e+0 1.700000e-19
|
||||||
|
2.800000e+0 1.640000e-19
|
||||||
|
3.000000e+0 1.600000e-19
|
||||||
|
3.300000e+0 1.560000e-19
|
||||||
|
3.600000e+0 1.480000e-19
|
||||||
|
4.000000e+0 1.400000e-19
|
||||||
|
4.500000e+0 1.310000e-19
|
||||||
|
5.000000e+0 1.220000e-19
|
||||||
|
6.000000e+0 1.040000e-19
|
||||||
|
7.000000e+0 8.899999e-20
|
||||||
|
8.000000e+0 7.850000e-20
|
||||||
|
1.000000e+1 6.000000e-20
|
||||||
|
1.200000e+1 5.200000e-20
|
||||||
|
1.500000e+1 4.500000e-20
|
||||||
|
1.700000e+1 4.200000e-20
|
||||||
|
2.000000e+1 3.900000e-20
|
||||||
|
2.500000e+1 3.600000e-20
|
||||||
|
3.000000e+1 3.400000e-20
|
||||||
|
5.000000e+1 2.900000e-20
|
||||||
|
7.500000e+1 2.600000e-20
|
||||||
|
1.000000e+2 2.300000e-20
|
||||||
|
1.500000e+2 1.900000e-20
|
||||||
|
2.000000e+2 1.620000e-20
|
||||||
|
3.000000e+2 1.280000e-20
|
||||||
|
5.000000e+2 9.200000e-21
|
||||||
|
7.000000e+2 7.200000e-21
|
||||||
|
1.000000e+3 5.400000e-21
|
||||||
|
-----------------------------
|
||||||
|
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
|
||||||
22
constant/g
Normal file
22
constant/g
Normal file
|
|
@ -0,0 +1,22 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class uniformDimensionedVectorField;
|
||||||
|
location "constant";
|
||||||
|
object g;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
dimensions [0 1 -2 0 0 0 0];
|
||||||
|
value ( 0 0 0 );
|
||||||
|
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
93
constant/gri-belhi/bugfix.dat
Normal file
93
constant/gri-belhi/bugfix.dat
Normal file
|
|
@ -0,0 +1,93 @@
|
||||||
|
BUGFIXES FOR GRI-Mech VERSION 3.0
|
||||||
|
===================================
|
||||||
|
|
||||||
|
Bug No. 5. (discovered by Marc Rumminger.) 8/4/99
|
||||||
|
=========
|
||||||
|
Bug: Element count lines in thermodynamics data have '0' as placeholders.
|
||||||
|
|
||||||
|
Effect: Chemkin III interpreter searches for the element '0' and gives
|
||||||
|
error message. Mechanism won't be processed. No error for Chemkin II.
|
||||||
|
|
||||||
|
Fix: Zeroes have been removed from thermo30.dat file.
|
||||||
|
|
||||||
|
BUGFIXES FOR GRI-Mech VERSION 1.1,1.2,2.1
|
||||||
|
===========================================
|
||||||
|
|
||||||
|
Bug No. 4. (Discovered by V.M. Zamansky.) 11/2/95
|
||||||
|
=========
|
||||||
|
Bug: Reactions 277 and 278 (NH3 + H = NH2 + H2 and NH3 + OH =
|
||||||
|
NH2 + H2O) have negative values for E in the first release of
|
||||||
|
GRI-Mech 2.1, which are incorrect. They should be positive.
|
||||||
|
|
||||||
|
Effect of the error:
|
||||||
|
|
||||||
|
Only reaction 277 has a significantly large value of E, and the
|
||||||
|
ammonia kinetics is peripheral to the chemistry the mechanism is
|
||||||
|
intended to model. Recalculation of all targets and validation
|
||||||
|
experiments has been done with GRI-Mech 2.11 (completed Nov. 21,
|
||||||
|
1995). No significant changes from the results obtained using
|
||||||
|
GRI-Mech 2.1 were found.
|
||||||
|
|
||||||
|
Fix:
|
||||||
|
|
||||||
|
Use the revised mechanism GRI-Mech 2.11, which replaced the
|
||||||
|
previous version on Nov. 3, 1995. This makes E(277) = +9915.
|
||||||
|
kcal/mole/K and E(278) = +955. kcal/mole/K.
|
||||||
|
|
||||||
|
----------------------------------------------------------------
|
||||||
|
|
||||||
|
Bug No. 3. (Discovered by David Underwood) 10/19/95
|
||||||
|
=========
|
||||||
|
Bug: Reactions 204 and 205 (NNH --> N2 + H and NNH + M --> N2 + H + M
|
||||||
|
are not accepted by Chemkin.
|
||||||
|
|
||||||
|
Cause:
|
||||||
|
|
||||||
|
Chemkin notices that "M" is included on both sides of 205 and thus
|
||||||
|
some versions of the code consider the two reactions to be the same.
|
||||||
|
See Bug No. 1.
|
||||||
|
|
||||||
|
Fix:
|
||||||
|
|
||||||
|
Each of these 2 reaction records must be followed by a single
|
||||||
|
line containing the word "DUPLICATE" in order for this pair
|
||||||
|
of reactions to be accepted.
|
||||||
|
|
||||||
|
----------------------------------------------------------------
|
||||||
|
|
||||||
|
Bug No. 2. (Discovered by V.M. Zamansky.) 1/95
|
||||||
|
=========
|
||||||
|
|
||||||
|
Bug:
|
||||||
|
|
||||||
|
Chemkin refuses to accept the thermo.all file, returning the
|
||||||
|
error message "NO TLO, TMID, THIGH GIVEN FOR THERMO.ALL", at
|
||||||
|
least on the "PC" version of Chemkin.
|
||||||
|
|
||||||
|
Cause:
|
||||||
|
|
||||||
|
The 3 comment lines at the head of the thermo data file are not
|
||||||
|
recognized as such by all versions of Chemkin, in particular
|
||||||
|
by the "PC" version.
|
||||||
|
|
||||||
|
Fix: Remove the first three lines.
|
||||||
|
|
||||||
|
----------------------------------------------------------------
|
||||||
|
|
||||||
|
Bug No. 1. (Discovered by V.M. Zamansky.) 1/95
|
||||||
|
=========
|
||||||
|
Bug: Reactions 166 and 167 (HCO + H20 --> H + CO + H2O and HCO + M --> H
|
||||||
|
+ CO + M) are not accepted by Chemkin.
|
||||||
|
|
||||||
|
Cause:
|
||||||
|
|
||||||
|
Chemkin notices that H2O is included in "M" and rejects
|
||||||
|
the duplication, at least in the "PC" version of Chemkin.
|
||||||
|
|
||||||
|
Fix:
|
||||||
|
|
||||||
|
Each of these 2 reaction records must be followed by a single
|
||||||
|
line containing the word "DUPLICATE" in order for this pair
|
||||||
|
of reactions to be accepted.
|
||||||
|
|
||||||
|
|
||||||
2042
constant/gri-belhi/grimech30.cti
Normal file
2042
constant/gri-belhi/grimech30.cti
Normal file
File diff suppressed because it is too large
Load diff
452
constant/gri-belhi/grimech30.dat
Normal file
452
constant/gri-belhi/grimech30.dat
Normal file
|
|
@ -0,0 +1,452 @@
|
||||||
|
! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format
|
||||||
|
! See README30 file at anonymous FTP site unix.sri.com, directory gri;
|
||||||
|
! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
|
||||||
|
! through http://www.gri.org , under 'Basic Research',
|
||||||
|
! for additional information, contacts, and disclaimer
|
||||||
|
ELEMENTS
|
||||||
|
O H C N AR E
|
||||||
|
END
|
||||||
|
SPECIES
|
||||||
|
H2 H O O2 OH H2O HO2 H2O2
|
||||||
|
C CH CH2 CH2(S) CH3 CH4 CO CO2
|
||||||
|
HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
|
||||||
|
C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH
|
||||||
|
NH2 NH3 NNH NO NO2 N2O HNO CN
|
||||||
|
HCN H2CN HCNN HCNO HOCN HNCO NCO N2
|
||||||
|
AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-
|
||||||
|
END
|
||||||
|
!THERMO
|
||||||
|
! Insert GRI-Mech thermodynamics here or use in default file
|
||||||
|
!END
|
||||||
|
REACTIONS
|
||||||
|
2O+M<=>O2+M 1.200E+17 -1.000 .00
|
||||||
|
H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/
|
||||||
|
O+H+M<=>OH+M 5.000E+17 -1.000 .00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+H2<=>H+OH 3.870E+04 2.700 6260.00
|
||||||
|
O+HO2<=>OH+O2 2.000E+13 .000 .00
|
||||||
|
O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00
|
||||||
|
O+CH<=>H+CO 5.700E+13 .000 .00
|
||||||
|
O+CH2<=>H+HCO 8.000E+13 .000 .00
|
||||||
|
O+CH2(S)<=>H2+CO 1.500E+13 .000 .00
|
||||||
|
O+CH2(S)<=>H+HCO 1.500E+13 .000 .00
|
||||||
|
O+CH3<=>H+CH2O 5.060E+13 .000 .00
|
||||||
|
O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00
|
||||||
|
O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00
|
||||||
|
LOW/ 6.020E+14 .000 3000.00/
|
||||||
|
H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/
|
||||||
|
O+HCO<=>OH+CO 3.000E+13 .000 .00
|
||||||
|
O+HCO<=>H+CO2 3.000E+13 .000 .00
|
||||||
|
O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00
|
||||||
|
O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00
|
||||||
|
O+CH3O<=>OH+CH2O 1.000E+13 .000 .00
|
||||||
|
O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00
|
||||||
|
O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00
|
||||||
|
O+C2H<=>CH+CO 5.000E+13 .000 .00
|
||||||
|
O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00
|
||||||
|
O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00
|
||||||
|
O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00
|
||||||
|
O+C2H3<=>H+CH2CO 3.000E+13 .000 .00
|
||||||
|
O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00
|
||||||
|
O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00
|
||||||
|
O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00
|
||||||
|
O+HCCO<=>H+2CO 1.000E+14 .000 .00
|
||||||
|
O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00
|
||||||
|
O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00
|
||||||
|
O2+CO<=>O+CO2 2.500E+12 .000 47800.00
|
||||||
|
O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00
|
||||||
|
H+O2+M<=>HO2+M 2.800E+18 -.860 .00
|
||||||
|
O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/
|
||||||
|
H+2O2<=>HO2+O2 2.080E+19 -1.240 .00
|
||||||
|
H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00
|
||||||
|
H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00
|
||||||
|
H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00
|
||||||
|
H+O2<=>O+OH 2.650E+16 -.6707 17041.00
|
||||||
|
2H+M<=>H2+M 1.000E+18 -1.000 .00
|
||||||
|
H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/
|
||||||
|
2H+H2<=>2H2 9.000E+16 -.600 .00
|
||||||
|
2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00
|
||||||
|
2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00
|
||||||
|
H+OH+M<=>H2O+M 2.200E+22 -2.000 .00
|
||||||
|
H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/
|
||||||
|
H+HO2<=>O+H2O 3.970E+12 .000 671.00
|
||||||
|
H+HO2<=>O2+H2 4.480E+13 .000 1068.00
|
||||||
|
H+HO2<=>2OH 0.840E+14 .000 635.00
|
||||||
|
H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00
|
||||||
|
H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00
|
||||||
|
H+CH<=>C+H2 1.650E+14 .000 .00
|
||||||
|
H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00
|
||||||
|
LOW / 1.040E+26 -2.760 1600.00/
|
||||||
|
TROE/ .5620 91.00 5836.00 8552.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+CH2(S)<=>CH+H2 3.000E+13 .000 .00
|
||||||
|
H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00
|
||||||
|
LOW / 2.620E+33 -4.760 2440.00/
|
||||||
|
TROE/ .7830 74.00 2941.00 6964.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00
|
||||||
|
H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00
|
||||||
|
LOW / 2.470E+24 -2.570 425.00/
|
||||||
|
TROE/ .7824 271.00 2755.00 6570.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+HCO<=>H2+CO 7.340E+13 .000 .00
|
||||||
|
H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00
|
||||||
|
LOW / 1.270E+32 -4.820 6530.00/
|
||||||
|
TROE/ .7187 103.00 1291.00 4160.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00
|
||||||
|
LOW / 2.200E+30 -4.800 5560.00/
|
||||||
|
TROE/ .7580 94.00 1555.00 4200.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00
|
||||||
|
H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00
|
||||||
|
LOW / 4.360E+31 -4.650 5080.00/
|
||||||
|
TROE/ .600 100.00 90000.0 10000.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00
|
||||||
|
H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00
|
||||||
|
H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00
|
||||||
|
H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00
|
||||||
|
LOW / 4.660E+41 -7.440 14080.0/
|
||||||
|
TROE/ .700 100.00 90000.0 10000.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00
|
||||||
|
H+CH3O<=>H2+CH2O 2.000E+13 .000 .00
|
||||||
|
H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00
|
||||||
|
H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00
|
||||||
|
H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00
|
||||||
|
H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00
|
||||||
|
H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00
|
||||||
|
LOW / 3.750E+33 -4.800 1900.00/
|
||||||
|
TROE/ .6464 132.00 1315.00 5566.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00
|
||||||
|
LOW / 3.800E+40 -7.270 7220.00/
|
||||||
|
TROE/ .7507 98.50 1302.00 4167.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00
|
||||||
|
LOW / 1.400E+30 -3.860 3320.00/
|
||||||
|
TROE/ .7820 207.50 2663.00 6095.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H3<=>H2+C2H2 3.000E+13 .000 .00
|
||||||
|
H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00
|
||||||
|
LOW / 0.600E+42 -7.620 6970.00/
|
||||||
|
TROE/ .9753 210.00 984.00 4374.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00
|
||||||
|
H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00
|
||||||
|
LOW / 1.990E+41 -7.080 6685.00/
|
||||||
|
TROE/ .8422 125.00 2219.00 6882.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H5<=>H2+C2H4 2.000E+12 .000 .00
|
||||||
|
H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00
|
||||||
|
H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00
|
||||||
|
H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00
|
||||||
|
H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00
|
||||||
|
H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00
|
||||||
|
H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00
|
||||||
|
LOW / 5.070E+27 -3.420 84350.00/
|
||||||
|
TROE/ .9320 197.00 1540.00 10300.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
OH+H2<=>H+H2O 2.160E+08 1.510 3430.00
|
||||||
|
2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
|
||||||
|
LOW / 2.300E+18 -.900 -1700.00/
|
||||||
|
TROE/ .7346 94.00 1756.00 5182.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
2OH<=>O+H2O 3.570E+04 2.400 -2110.00
|
||||||
|
OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+C<=>H+CO 5.000E+13 .000 .00
|
||||||
|
OH+CH<=>H+HCO 3.000E+13 .000 .00
|
||||||
|
OH+CH2<=>H+CH2O 2.000E+13 .000 .00
|
||||||
|
OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00
|
||||||
|
OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00
|
||||||
|
OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00
|
||||||
|
LOW / 4.000E+36 -5.920 3140.00/
|
||||||
|
TROE/ .4120 195.0 5900.00 6394.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00
|
||||||
|
OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00
|
||||||
|
OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00
|
||||||
|
OH+CO<=>H+CO2 4.760E+07 1.228 70.00
|
||||||
|
OH+HCO<=>H2O+CO 5.000E+13 .000 .00
|
||||||
|
OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00
|
||||||
|
OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00
|
||||||
|
OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00
|
||||||
|
OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00
|
||||||
|
OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00
|
||||||
|
OH+C2H<=>H+HCCO 2.000E+13 .000 .00
|
||||||
|
OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00
|
||||||
|
OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00
|
||||||
|
OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00
|
||||||
|
OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00
|
||||||
|
OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00
|
||||||
|
OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00
|
||||||
|
OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00
|
||||||
|
OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00
|
||||||
|
2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00
|
||||||
|
DUPLICATE
|
||||||
|
2HO2<=>O2+H2O2 4.200E+14 .000 12000.00
|
||||||
|
DUPLICATE
|
||||||
|
HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00
|
||||||
|
HO2+CH3<=>O2+CH4 1.000E+12 .000 .00
|
||||||
|
HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00
|
||||||
|
HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00
|
||||||
|
HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00
|
||||||
|
C+O2<=>O+CO 5.800E+13 .000 576.00
|
||||||
|
C+CH2<=>H+C2H 5.000E+13 .000 .00
|
||||||
|
C+CH3<=>H+C2H2 5.000E+13 .000 .00
|
||||||
|
CH+O2<=>O+HCO 6.710E+13 .000 .00
|
||||||
|
CH+H2<=>H+CH2 1.080E+14 .000 3110.00
|
||||||
|
CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00
|
||||||
|
CH+CH2<=>H+C2H2 4.000E+13 .000 .00
|
||||||
|
CH+CH3<=>H+C2H3 3.000E+13 .000 .00
|
||||||
|
CH+CH4<=>H+C2H4 6.000E+13 .000 .00
|
||||||
|
CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00
|
||||||
|
LOW / 2.690E+28 -3.740 1936.00/
|
||||||
|
TROE/ .5757 237.00 1652.00 5069.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00
|
||||||
|
CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00
|
||||||
|
CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00
|
||||||
|
CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00
|
||||||
|
CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00
|
||||||
|
2CH2<=>H2+C2H2 1.600E+15 .000 11944.00
|
||||||
|
CH2+CH3<=>H+C2H4 4.000E+13 .000 .00
|
||||||
|
CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00
|
||||||
|
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00
|
||||||
|
LOW / 2.690E+33 -5.110 7095.00/
|
||||||
|
TROE/ .5907 275.00 1226.00 5185.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00
|
||||||
|
CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00
|
||||||
|
CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00
|
||||||
|
CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00
|
||||||
|
CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00
|
||||||
|
CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00
|
||||||
|
CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00
|
||||||
|
LOW / 1.880E+38 -6.360 5040.00/
|
||||||
|
TROE/ .6027 208.00 3922.00 10180.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00
|
||||||
|
CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00
|
||||||
|
CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00
|
||||||
|
CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00
|
||||||
|
CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00
|
||||||
|
CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00
|
||||||
|
CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00
|
||||||
|
CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00
|
||||||
|
CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00
|
||||||
|
CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00
|
||||||
|
2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00
|
||||||
|
LOW / 3.400E+41 -7.030 2762.00/
|
||||||
|
TROE/ .6190 73.20 1180.00 9999.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
2CH3<=>H+C2H5 6.840E+12 .100 10600.00
|
||||||
|
CH3+HCO<=>CH4+CO 2.648E+13 .000 .00
|
||||||
|
CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00
|
||||||
|
CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00
|
||||||
|
CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00
|
||||||
|
CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00
|
||||||
|
CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00
|
||||||
|
HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00
|
||||||
|
HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00
|
||||||
|
H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
HCO+O2<=>HO2+CO 13.45E+12 .000 400.00
|
||||||
|
CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00
|
||||||
|
CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00
|
||||||
|
C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00
|
||||||
|
C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00
|
||||||
|
C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00
|
||||||
|
C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00
|
||||||
|
LOW / 1.580E+51 -9.300 97800.00/
|
||||||
|
TROE/ .7345 180.00 1035.00 5417.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00
|
||||||
|
HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00
|
||||||
|
2HCCO<=>2CO+C2H2 1.000E+13 .000 .00
|
||||||
|
N+NO<=>N2+O 2.700E+13 .000 355.00
|
||||||
|
N+O2<=>NO+O 9.000E+09 1.000 6500.00
|
||||||
|
N+OH<=>NO+H 3.360E+13 .000 385.00
|
||||||
|
N2O+O<=>N2+O2 1.400E+12 .000 10810.00
|
||||||
|
N2O+O<=>2NO 2.900E+13 .000 23150.00
|
||||||
|
N2O+H<=>N2+OH 3.870E+14 .000 18880.00
|
||||||
|
N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00
|
||||||
|
N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00
|
||||||
|
LOW / 6.370E+14 .000 56640.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/
|
||||||
|
HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00
|
||||||
|
NO+O+M<=>NO2+M 1.060E+20 -1.410 .00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NO2+O<=>NO+O2 3.900E+12 .000 -240.00
|
||||||
|
NO2+H<=>NO+OH 1.320E+14 .000 360.00
|
||||||
|
NH+O<=>NO+H 4.000E+13 .000 .00
|
||||||
|
NH+H<=>N+H2 3.200E+13 .000 330.00
|
||||||
|
NH+OH<=>HNO+H 2.000E+13 .000 .00
|
||||||
|
NH+OH<=>N+H2O 2.000E+09 1.200 .00
|
||||||
|
NH+O2<=>HNO+O 4.610E+05 2.000 6500.00
|
||||||
|
NH+O2<=>NO+OH 1.280E+06 1.500 100.00
|
||||||
|
NH+N<=>N2+H 1.500E+13 .000 .00
|
||||||
|
NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00
|
||||||
|
NH+NO<=>N2+OH 2.160E+13 -.230 .00
|
||||||
|
NH+NO<=>N2O+H 3.650E+14 -.450 .00
|
||||||
|
NH2+O<=>OH+NH 3.000E+12 .000 .00
|
||||||
|
NH2+O<=>H+HNO 3.900E+13 .000 .00
|
||||||
|
NH2+H<=>NH+H2 4.000E+13 .000 3650.00
|
||||||
|
NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00
|
||||||
|
NNH<=>N2+H 3.300E+08 .000 .00
|
||||||
|
NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NNH+O2<=>HO2+N2 5.000E+12 .000 .00
|
||||||
|
NNH+O<=>OH+N2 2.500E+13 .000 .00
|
||||||
|
NNH+O<=>NH+NO 7.000E+13 .000 .00
|
||||||
|
NNH+H<=>H2+N2 5.000E+13 .000 .00
|
||||||
|
NNH+OH<=>H2O+N2 2.000E+13 .000 .00
|
||||||
|
NNH+CH3<=>CH4+N2 2.500E+13 .000 .00
|
||||||
|
H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HNO+O<=>NO+OH 2.500E+13 .000 .00
|
||||||
|
HNO+H<=>H2+NO 9.000E+11 .720 660.00
|
||||||
|
HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00
|
||||||
|
HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00
|
||||||
|
CN+O<=>CO+N 7.700E+13 .000 .00
|
||||||
|
CN+OH<=>NCO+H 4.000E+13 .000 .00
|
||||||
|
CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00
|
||||||
|
CN+O2<=>NCO+O 6.140E+12 .000 -440.00
|
||||||
|
CN+H2<=>HCN+H 2.950E+05 2.450 2240.00
|
||||||
|
NCO+O<=>NO+CO 2.350E+13 .000 .00
|
||||||
|
NCO+H<=>NH+CO 5.400E+13 .000 .00
|
||||||
|
NCO+OH<=>NO+H+CO 0.250E+13 .000 .00
|
||||||
|
NCO+N<=>N2+CO 2.000E+13 .000 .00
|
||||||
|
NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00
|
||||||
|
NCO+M<=>N+CO+M 3.100E+14 .000 54050.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00
|
||||||
|
NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00
|
||||||
|
HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HCN+O<=>NCO+H 2.030E+04 2.640 4980.00
|
||||||
|
HCN+O<=>NH+CO 5.070E+03 2.640 4980.00
|
||||||
|
HCN+O<=>CN+OH 3.910E+09 1.580 26600.00
|
||||||
|
HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00
|
||||||
|
HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00
|
||||||
|
HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00
|
||||||
|
H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00
|
||||||
|
LOW / 1.400E+26 -3.400 1900.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H2CN+N<=>N2+CH2 6.000E+13 .000 400.00
|
||||||
|
C+N2<=>CN+N 6.300E+13 .000 46020.00
|
||||||
|
CH+N2<=>HCN+N 3.120E+09 0.880 20130.00
|
||||||
|
CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00
|
||||||
|
LOW / 1.300E+25 -3.160 740.00/
|
||||||
|
TROE/ .6670 235.00 2117.00 4536.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/
|
||||||
|
CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00
|
||||||
|
CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00
|
||||||
|
C+NO<=>CN+O 1.900E+13 .000 .00
|
||||||
|
C+NO<=>CO+N 2.900E+13 .000 .00
|
||||||
|
CH+NO<=>HCN+O 4.100E+13 .000 .00
|
||||||
|
CH+NO<=>H+NCO 1.620E+13 .000 .00
|
||||||
|
CH+NO<=>N+HCO 2.460E+13 .000 .00
|
||||||
|
CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
|
||||||
|
CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00
|
||||||
|
CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00
|
||||||
|
CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
|
||||||
|
CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00
|
||||||
|
CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00
|
||||||
|
CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00
|
||||||
|
CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00
|
||||||
|
HCNN+O<=>CO+H+N2 2.200E+13 .000 .00
|
||||||
|
HCNN+O<=>HCN+NO 2.000E+12 .000 .00
|
||||||
|
HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00
|
||||||
|
HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00
|
||||||
|
HCNN+H<=>CH2+N2 1.000E+14 .000 .00
|
||||||
|
HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00
|
||||||
|
HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00
|
||||||
|
HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00
|
||||||
|
HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00
|
||||||
|
HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00
|
||||||
|
HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00
|
||||||
|
HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00
|
||||||
|
HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00
|
||||||
|
HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00
|
||||||
|
HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00
|
||||||
|
HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00
|
||||||
|
HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00
|
||||||
|
CH3+N<=>H2CN+H 6.100E+14 -.310 290.00
|
||||||
|
CH3+N<=>HCN+H2 3.700E+12 .150 -90.00
|
||||||
|
NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00
|
||||||
|
NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00
|
||||||
|
NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00
|
||||||
|
NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00
|
||||||
|
CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00
|
||||||
|
NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00
|
||||||
|
N+CO2<=>NO+CO 3.000E+12 .000 11300.00
|
||||||
|
O+CH3=>H+H2+CO 3.370E+13 .000 .00
|
||||||
|
O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00
|
||||||
|
O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00
|
||||||
|
OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00
|
||||||
|
CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00
|
||||||
|
LOW/ 4.820E+25 -2.80 590.0 /
|
||||||
|
TROE/ .578 122.0 2535.0 9365.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH2+O2=>2H+CO2 5.800E+12 .000 1500.00
|
||||||
|
CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00
|
||||||
|
CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00
|
||||||
|
CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00
|
||||||
|
C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00
|
||||||
|
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00
|
||||||
|
O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00
|
||||||
|
O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00
|
||||||
|
O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00
|
||||||
|
H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00
|
||||||
|
H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00
|
||||||
|
OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00
|
||||||
|
HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00
|
||||||
|
CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00
|
||||||
|
H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00
|
||||||
|
LOW/ 1.012E+42 -7.63 3854.0/
|
||||||
|
TROE/ 0.465 201.0 1773.0 5333.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00
|
||||||
|
O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00
|
||||||
|
O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00
|
||||||
|
H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00
|
||||||
|
H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00
|
||||||
|
OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00
|
||||||
|
OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00
|
||||||
|
CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00
|
||||||
|
LOW/ 2.710E+74 -16.82 13065.0 /
|
||||||
|
TROE/ .1527 291.0 2742.0 7748.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00
|
||||||
|
H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00
|
||||||
|
OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00
|
||||||
|
C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00
|
||||||
|
CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00
|
||||||
|
CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00
|
||||||
|
LOW/ 3.00E+63 -14.6 18170./
|
||||||
|
TROE/ .1894 277.0 8748.0 7891.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00
|
||||||
|
H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00
|
||||||
|
LOW/ 4.420E+61 -13.545 11357.0/
|
||||||
|
TROE/ .315 369.0 3285.0 6667.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00
|
||||||
|
OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
|
||||||
|
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
|
||||||
|
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
|
||||||
|
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
|
||||||
|
CH+O<=>HCO+ + E- 2.512E+11 0 1.70124E3
|
||||||
|
HCO+ +H2O<=>CO+H3O+ 1.000E+16 -0.0897 0
|
||||||
|
H3O+ +E-<=>H2O+H 1.440E+17 0 0
|
||||||
|
END
|
||||||
5729
constant/gri-belhi/grimech30.foam
Normal file
5729
constant/gri-belhi/grimech30.foam
Normal file
File diff suppressed because it is too large
Load diff
271
constant/gri-belhi/readme30.dat
Normal file
271
constant/gri-belhi/readme30.dat
Normal file
|
|
@ -0,0 +1,271 @@
|
||||||
|
The information in this document can also be accessed on the World Wide Web
|
||||||
|
at http://www.me.berkeley.edu/gri_mech/
|
||||||
|
|
||||||
|
or through the Gas Research Institute GRINet home page at
|
||||||
|
http://www.gri.org
|
||||||
|
point to the 'Basic Research' button, and then to 'GRI-Mech'
|
||||||
|
|
||||||
|
At this Web location you can also view results of validation tests, directly
|
||||||
|
load the GRI_Mech files, and check on any late-breaking news available.
|
||||||
|
|
||||||
|
Files in this directory:
|
||||||
|
|
||||||
|
README30.DAT This file.
|
||||||
|
|
||||||
|
GRIMECH30.DAT A reaction mechanism and rate coefficient file, in Chemkin
|
||||||
|
format, describing 276 reactions of 49 species. It includes
|
||||||
|
reactions of nitrogen-containing species relevant to the NOx
|
||||||
|
chemistry of natural gas combustion and reburning.
|
||||||
|
A corrected version of the mechanism was posted 11/4/95.
|
||||||
|
|
||||||
|
THERMO30.DAT A thermochemical data file to be used with GRIMECH21.DAT,
|
||||||
|
as sets of "NASA polynomial" coefficients.
|
||||||
|
|
||||||
|
TRANSPORT.DAT A file containing the parameters needed for calculating
|
||||||
|
transport coefficients to be used in the Sandia flame code.
|
||||||
|
|
||||||
|
BUGFIX.DAT A file containing information on bugs found in using GRI-Mech
|
||||||
|
in various computer codes.
|
||||||
|
|
||||||
|
|
||||||
|
The files in this directory are products of computational and experimental
|
||||||
|
research sponsored by the Gas Research Institute.
|
||||||
|
The research was carried out at Stanford University, The University of
|
||||||
|
California, Berkeley, The University of Texas at Austin, and SRI International.
|
||||||
|
|
||||||
|
GRI-Mech is an optimized (see below) detailed chemical reaction mechanism
|
||||||
|
capable of the best representation of natural gas flames, ignition, and NOx
|
||||||
|
formation and reburning in natural gas combustion that we are able to
|
||||||
|
provide as of the date at the head of this file.
|
||||||
|
|
||||||
|
In order to use the input files directly you need the Sandia National
|
||||||
|
Laboratory "Chemkin-II" programs. (See discussion below.) Ignition and flow
|
||||||
|
reactor profiles and well-stirred reactor outputs calculated with this mechanism
|
||||||
|
and thermochemical data should be independent of the program used to compute
|
||||||
|
them; noticeable small differences in flame profiles should be expected if you
|
||||||
|
use a flame code other than Premix, however, because the transport calculation,
|
||||||
|
the numerical method of solving the partial differential equations, and so on,
|
||||||
|
differ from program to program.
|
||||||
|
|
||||||
|
Before telling you more we are obliged to say:
|
||||||
|
|
||||||
|
******************* GRI DISCLAIMER ********************
|
||||||
|
|
||||||
|
LEGAL NOTICE These files, both the ones intended for use
|
||||||
|
|
||||||
|
as computer input as well as those comprising documentation,
|
||||||
|
|
||||||
|
were prepared by Stanford University, SRI International,
|
||||||
|
|
||||||
|
The University of California, Berkeley, and The University of
|
||||||
|
|
||||||
|
Texas at Austin as a result of research sponsored by the
|
||||||
|
|
||||||
|
Gas Research Institute (GRI).
|
||||||
|
|
||||||
|
|
||||||
|
Neither GRI, members of GRI, nor any person acting on behalf of
|
||||||
|
|
||||||
|
either:
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
a. Makes any warranty or representation, express or implied,
|
||||||
|
|
||||||
|
with respect to the accuracy, completeness, or usefulness
|
||||||
|
|
||||||
|
of the information contained in these files, or that the use
|
||||||
|
|
||||||
|
of any data, method, or process disclosed in these files
|
||||||
|
|
||||||
|
may not infringe privately owned rights; or
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
b. Assumes any liability with respect to the use of, or for
|
||||||
|
|
||||||
|
damages resulting from the use of, any information,
|
||||||
|
|
||||||
|
data, method or process disclosed in these files.
|
||||||
|
|
||||||
|
************************************************************
|
||||||
|
|
||||||
|
Now that you have read our disclaimer, here is what you can find in
|
||||||
|
this README file:
|
||||||
|
|
||||||
|
1. A description of the version 3.0 GRI-Mech release files.
|
||||||
|
|
||||||
|
2. A short summary of what we can tell you about its performance.
|
||||||
|
Much more detail is available on the Web page.
|
||||||
|
|
||||||
|
3. A request for feedback on your experience with it.
|
||||||
|
|
||||||
|
4. How to get in touch with us.
|
||||||
|
|
||||||
|
5. Some cautionary notes.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
1. WHAT IS GRI-Mech 3.0?
|
||||||
|
|
||||||
|
What follows is a brief overview of the GRI-Mech 3.0 mechanism.
|
||||||
|
|
||||||
|
GRI-Mech 3.0 is a compilation of 325 elementary chemical reactions and
|
||||||
|
associated rate coefficient expressions and thermochemical parameters for
|
||||||
|
the 53 species involved in them.
|
||||||
|
|
||||||
|
It differs from the version 2.11 mechanism that it succeeds in that we
|
||||||
|
have updated the kinetics and targets, and have also expanded the chemistry.
|
||||||
|
New formaldehyde intermediate oxidation targets, prompt NO
|
||||||
|
targets and reburn targets are added. The kinetics now includes a
|
||||||
|
better description of the oxidation products of C2 intermediates, and
|
||||||
|
a shortened submechanism for propane oxidation as a minor natural gas
|
||||||
|
constituent representing the higher molecular weight components was
|
||||||
|
added.
|
||||||
|
If you have the Chemkin programs, all you need to do is substitute the
|
||||||
|
GRI-Mech 3.0 input files for whatever files you have working with Chemkin
|
||||||
|
before(including versions 1.2 or 2.11) and you will be ready to go.
|
||||||
|
|
||||||
|
2. VERSION 3.0 PERFORMANCE THAT WE KNOW ABOUT
|
||||||
|
|
||||||
|
We test the performance of GRI-Mech extensively. Details are shown on
|
||||||
|
the Web page http://www.me.berkeley.edu/gri_mech/. The lengthy list is
|
||||||
|
not repeated here.
|
||||||
|
The performance of version 3.0 is generally improved over version 2.11.
|
||||||
|
The major results of the new mechanism optimization are:
|
||||||
|
1. Deviations from target values are generally less than previously.
|
||||||
|
2. Similar values for the key rates CH3+H, CH3+OH, & CH3+O2 were found.
|
||||||
|
3. Adding CH2O targets required no changes to our new values for CH2O+M or H.
|
||||||
|
4. Only HCN thermodynamics is sensitive. JANAF value was changed.
|
||||||
|
5. An improved prompt NO target increases the CH + N2 rate constant.
|
||||||
|
6. New lower experimental flame speeds remain overpredicted.
|
||||||
|
|
||||||
|
A very limited subset of propane chemistry was added to version 3.0,
|
||||||
|
14 reactions and 2 species. The sole purpose of this addition and the
|
||||||
|
few propane shock tube ignition delay targets is to represent the
|
||||||
|
minority higher molecular weight components of natural gas. It is not
|
||||||
|
intended to model propane combustion.
|
||||||
|
|
||||||
|
The sparseness of nitrogen targets for NO formation and reburn, noted
|
||||||
|
in version 2.11, remains a problem - although several new targets have
|
||||||
|
been incorporated into version 3.0. An addendum optimization is being
|
||||||
|
prepared to add deNOx kinetics to the mechanism (version 3.1).
|
||||||
|
|
||||||
|
3. PLEASE TELL US WHAT YOU LEARN, AND ABOUT YOUR PROBLEMS
|
||||||
|
|
||||||
|
While the authors are continuing to expand their understanding of how
|
||||||
|
GRI-Mech works, it is only natural that others will see things that should be
|
||||||
|
done with quite different perspectives. We would very much like to hear
|
||||||
|
from you.
|
||||||
|
|
||||||
|
We want to hear about your experiences with GRI-Mech, both successes and
|
||||||
|
failures. It will help us more in our development work, and consequently all
|
||||||
|
users of our later releases, to hear about failures. We welcome suggestions of
|
||||||
|
any kind. Please be as specific as you can in telling us about your results
|
||||||
|
and your problems. We will be happy to include the results of your "validation
|
||||||
|
runs", with appropriate citation to you, in our printed materials.
|
||||||
|
|
||||||
|
We are especially interested in maintaining a list of users, so that we can
|
||||||
|
quickly communicate changes, problems, and updates.
|
||||||
|
|
||||||
|
Since our ftp daemon does not record actual usernames, we request that those
|
||||||
|
who are considering use of the mechanism send us their e-mail addresses.
|
||||||
|
Please address them to SMITH@MPLVAX.SRI.COM.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
4. HOW TO CONTACT THE AUTHORS
|
||||||
|
|
||||||
|
We can be reached at any of the addresses given below.
|
||||||
|
|
||||||
|
Bob Serauskas at GRI is the Program Manager of this project. If you have an
|
||||||
|
official question, he is the person to contact. Bob's phone number is
|
||||||
|
312-399-8208, his mailing address is c/o Gas Research Institute, 8600 West Bryn
|
||||||
|
Mawr Avenue, Chicago, Illinois 60631-3562, his Internet address is
|
||||||
|
rserausk@gri.org, and his fax number is 312-399-8170.
|
||||||
|
|
||||||
|
For scientific questions please contact Greg Smith or one of the other authors
|
||||||
|
listed below:
|
||||||
|
|
||||||
|
University of California, Berkeley:
|
||||||
|
|
||||||
|
Michael Frenklach (myf@euler.berkeley.edu)
|
||||||
|
|
||||||
|
Nigel Moriarty (mgold@euler.berkeley.edu)
|
||||||
|
|
||||||
|
Stanford University:
|
||||||
|
|
||||||
|
Tom Bowman (bowman@navier.stanford.edu)
|
||||||
|
|
||||||
|
SRI International:
|
||||||
|
|
||||||
|
Greg Smith (smith@mplvax.sri.com)
|
||||||
|
|
||||||
|
University of Texas at Austin:
|
||||||
|
|
||||||
|
Bill Gardiner (bill@lioness.cm.utexas.edu)
|
||||||
|
|
||||||
|
To cite GRI-Mech, please refer to our World Wide Web location
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
5. SOME CAUTIONARY NOTES
|
||||||
|
|
||||||
|
First we want to warn you about several general aspects of GRI-Mech.
|
||||||
|
|
||||||
|
a. PLEASE DO NOT MAKE ANY SUBSTITUTIONS!
|
||||||
|
|
||||||
|
Or if you MUST so, be very careful. GRI-Mech has been optimized as a whole,
|
||||||
|
and should be used just as you receive it if you want to duplicate its ability
|
||||||
|
to model natural gas combustion and NO formation and removal.
|
||||||
|
|
||||||
|
You likely will not surpass the performance we obtained for natural gas
|
||||||
|
combustion and NO formation and removal by the independent adjustment of any
|
||||||
|
"sensitive" reaction rate parameters.
|
||||||
|
|
||||||
|
Any substitution of "better" rate coefficient expressions or removal of
|
||||||
|
species or reactions may lead to your getting significantly deteriorated
|
||||||
|
performance of the mechanism when tested against the whole spectrum of natural
|
||||||
|
gas combustion and NO data.
|
||||||
|
|
||||||
|
We recognize that GRI-Mech users are human and will adjust rate coefficients or
|
||||||
|
make major changes for specific purposes, such as doing sensitivity analyses.
|
||||||
|
When doing this please keep in mind that we do not claim that GRI-Mech is
|
||||||
|
suitable as a starting point for mechanism development by patchwork means.
|
||||||
|
We cannot predict what the consequences may be.
|
||||||
|
|
||||||
|
b. NUMBERS OF SPECIES AND REACTIONS.
|
||||||
|
|
||||||
|
The list of reactions and species in GRI-Mech 3.0 contains entries that are
|
||||||
|
"unimportant" for natural gas combustion and NO formation and removal
|
||||||
|
for the conditions investigated to date.
|
||||||
|
|
||||||
|
There are several reasons why we have them there. One is that there are special
|
||||||
|
purposes (like models of flame radiation or pollutant emissions) where
|
||||||
|
elementary reactions that are otherwise negligible become important, and we
|
||||||
|
want to have these reactions on hand for such occasions. A second reason is
|
||||||
|
that the combustion of some other fuels (methanol, acetylene, ...) can be
|
||||||
|
modeled using GRI-Mech as a subset, with the knowledge that the part of the
|
||||||
|
mechanism relevant to natural gas has been optimized in the manner described
|
||||||
|
in the documentation for GRI-Mech 3.0. [We have not looked into the performance
|
||||||
|
of the GRI-Mech for any fuels except methane, ethane, hydrogen and carbon
|
||||||
|
monoxide.]
|
||||||
|
|
||||||
|
There are techniques for reducing reaction and species lists that you may want
|
||||||
|
to use yourself on GRI-Mech 3.0; please see the relevant comments in the
|
||||||
|
documentation. Reduction methods have been applied to version 1.2.
|
||||||
|
|
||||||
|
c. Back reactions. We consider all reactions to be reversible, even though
|
||||||
|
it is clear on thermochemical grounds that negligible reverse flux will
|
||||||
|
occur in many reactions. If your modeling program requires explicit
|
||||||
|
inclusion of reverse reactions, GRI-Mech 3.0, as presented in this directory,
|
||||||
|
will require additional calculations to find out which of them are really
|
||||||
|
needed.
|
||||||
|
|
||||||
|
d. Computer time. The numerous species and reactions in GRI-Mech, some of which
|
||||||
|
really do not need to be included for modeling natural gas combustion and NO
|
||||||
|
formation and removal, increase the demand on computer resources for doing the
|
||||||
|
chemical part of the model by a large factor. We accept this in order to avoid
|
||||||
|
coping with the numerous problems that arise in streamlining such
|
||||||
|
computations. Computer time has not been a problem for us even when using
|
||||||
|
GRI-Mech on small workstations and fast PCs.
|
||||||
230
constant/gri-belhi/thermo30.dat
Normal file
230
constant/gri-belhi/thermo30.dat
Normal file
|
|
@ -0,0 +1,230 @@
|
||||||
|
THERMO ALL
|
||||||
|
300.000 1000.000 5000.000
|
||||||
|
! GRI-Mech Version 3.0 Thermodynamics released 7/30/99
|
||||||
|
! NASA Polynomial format for CHEMKIN-II
|
||||||
|
! see README file for disclaimer
|
||||||
|
O L 1/90O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
|
||||||
|
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
|
||||||
|
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
|
||||||
|
O2 TPIS89O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
|
||||||
|
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
|
||||||
|
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
|
||||||
|
H L 7/88H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
|
||||||
|
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
|
||||||
|
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
|
||||||
|
H2 TPIS78H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
|
||||||
|
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
|
||||||
|
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
|
||||||
|
OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
|
||||||
|
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
|
||||||
|
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
|
||||||
|
H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
|
||||||
|
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
|
||||||
|
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
|
||||||
|
HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
|
||||||
|
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
|
||||||
|
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
|
||||||
|
H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
|
||||||
|
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
|
||||||
|
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
|
||||||
|
C L11/88C 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
|
||||||
|
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
|
||||||
|
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
|
||||||
|
CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
|
||||||
|
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
|
||||||
|
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
|
||||||
|
CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
|
||||||
|
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
|
||||||
|
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
|
||||||
|
CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
|
||||||
|
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
|
||||||
|
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
|
||||||
|
CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1
|
||||||
|
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
|
||||||
|
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
|
||||||
|
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
|
||||||
|
CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1
|
||||||
|
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
|
||||||
|
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
|
||||||
|
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
|
||||||
|
CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
|
||||||
|
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
|
||||||
|
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
|
||||||
|
CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
|
||||||
|
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
|
||||||
|
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
|
||||||
|
HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
|
||||||
|
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
|
||||||
|
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
|
||||||
|
CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
|
||||||
|
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
|
||||||
|
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
|
||||||
|
CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
|
||||||
|
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
|
||||||
|
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
|
||||||
|
CH3O 121686C 1H 3O 1 G 300.00 3000.00 1000.000 1
|
||||||
|
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
|
||||||
|
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
|
||||||
|
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
|
||||||
|
CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
|
||||||
|
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
|
||||||
|
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
|
||||||
|
C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
|
||||||
|
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
|
||||||
|
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
|
||||||
|
C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
|
||||||
|
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
|
||||||
|
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
|
||||||
|
C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1
|
||||||
|
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
|
||||||
|
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
|
||||||
|
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
|
||||||
|
C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1
|
||||||
|
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
|
||||||
|
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
|
||||||
|
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
|
||||||
|
C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1
|
||||||
|
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
|
||||||
|
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
|
||||||
|
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
|
||||||
|
C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1
|
||||||
|
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
|
||||||
|
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
|
||||||
|
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
|
||||||
|
CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
|
||||||
|
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
|
||||||
|
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
|
||||||
|
HCCO SRIC91H 1C 2O 1 G 300.00 4000.00 1000.000 1
|
||||||
|
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
|
||||||
|
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
|
||||||
|
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
|
||||||
|
HCCOH SRI91C 2O 1H 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
|
||||||
|
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
|
||||||
|
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
|
||||||
|
H2CN 41687H 2C 1N 1 G 300.00 4000.000 1000.000 1
|
||||||
|
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
|
||||||
|
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
|
||||||
|
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
|
||||||
|
HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
|
||||||
|
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
|
||||||
|
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
|
||||||
|
HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
|
||||||
|
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
|
||||||
|
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
|
||||||
|
N L 6/88N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
|
||||||
|
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
|
||||||
|
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
|
||||||
|
NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
|
||||||
|
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
|
||||||
|
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
|
||||||
|
N2O L 7/88N 2O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
|
||||||
|
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
|
||||||
|
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
|
||||||
|
NH And94 N 1H 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
|
||||||
|
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
|
||||||
|
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
|
||||||
|
NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1
|
||||||
|
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
|
||||||
|
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
|
||||||
|
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
|
||||||
|
NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1
|
||||||
|
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
|
||||||
|
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
|
||||||
|
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
|
||||||
|
NO RUS 78N 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
|
||||||
|
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
|
||||||
|
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
|
||||||
|
NO2 L 7/88N 1O 2 G 200.000 6000.000 1000.000 1
|
||||||
|
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
|
||||||
|
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
|
||||||
|
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
|
||||||
|
HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1
|
||||||
|
6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2
|
||||||
|
1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3
|
||||||
|
4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4
|
||||||
|
HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1
|
||||||
|
5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2
|
||||||
|
-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3
|
||||||
|
5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4
|
||||||
|
HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1
|
||||||
|
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
|
||||||
|
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
|
||||||
|
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
|
||||||
|
NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
|
||||||
|
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
|
||||||
|
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
|
||||||
|
CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
|
||||||
|
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
|
||||||
|
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
|
||||||
|
HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1
|
||||||
|
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
|
||||||
|
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
|
||||||
|
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4
|
||||||
|
N2 121286N 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
|
||||||
|
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
|
||||||
|
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
|
||||||
|
AR 120186AR 1 G 300.000 5000.000 1000.000 1
|
||||||
|
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
|
||||||
|
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
|
||||||
|
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
|
||||||
|
C3H8 L 4/85C 3H 8 G 300.000 5000.000 1000.000 1
|
||||||
|
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
|
||||||
|
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
|
||||||
|
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
|
||||||
|
C3H7 L 9/84C 3H 7 G 300.000 5000.000 1000.000 1
|
||||||
|
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
|
||||||
|
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
|
||||||
|
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
|
||||||
|
CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
|
||||||
|
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
|
||||||
|
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4
|
||||||
|
CH2CHO SAND86O 1H 3C 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2
|
||||||
|
0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3
|
||||||
|
-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4
|
||||||
|
E- SAND86E 1 G 200.000 6000.000 1000.000 1
|
||||||
|
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
|
||||||
|
-7.45375000E+02-1.17246902E+01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
|
||||||
|
0.00000000E+00 0.00000000E+00-7.45375000E+02-1.17246902E+01 4
|
||||||
|
HCO+ SAND86O 1H 1C 1E -1G 300.000 5000.000 1000.000 1
|
||||||
|
2.47397360E+00 8.67155900E-03-1.00315000E-05 6.71705270E-09-1.78726740E-12 2
|
||||||
|
9.91466080E+04 8.17571187E+00 3.74118800E+00 3.34415170E-03-1.23971210E-06 3
|
||||||
|
2.11893880E-10-1.37041500E-14 9.88840780E+04 2.07861357E+00 4
|
||||||
|
H3O+ SAND86O 1H 3E -1 G 298.150 6000.000 1000.000 1
|
||||||
|
3.79295270E+00-9.10854000E-04 1.16363549E-05-1.21364887E-08 4.26159663E-12 2
|
||||||
|
7.07512401E+04 1.47156856E+00 2.49647716E+00 5.72844920E-03-1.83953281E-06 3
|
||||||
|
2.73577439E-10-1.54093985E-14 7.09729113E+04 7.45850779E+00 4
|
||||||
|
END
|
||||||
1232
constant/gri-belhi/thermo30.foam
Normal file
1232
constant/gri-belhi/thermo30.foam
Normal file
File diff suppressed because it is too large
Load diff
113
constant/gri-belhi/transport.dat
Normal file
113
constant/gri-belhi/transport.dat
Normal file
|
|
@ -0,0 +1,113 @@
|
||||||
|
AR 0 136.500 3.330 0.000 0.000 0.000
|
||||||
|
C 0 71.400 3.298 0.000 0.000 0.000 ! *
|
||||||
|
C2 1 97.530 3.621 0.000 1.760 4.000
|
||||||
|
C2O 1 232.400 3.828 0.000 0.000 1.000 ! *
|
||||||
|
CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
C2H 1 209.000 4.100 0.000 0.000 2.500
|
||||||
|
C2H2 1 209.000 4.100 0.000 0.000 2.500
|
||||||
|
C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
|
||||||
|
C2H3 2 209.000 4.100 0.000 0.000 1.000 ! *
|
||||||
|
C2H4 2 280.800 3.971 0.000 0.000 1.500
|
||||||
|
C2H5 2 252.300 4.302 0.000 0.000 1.500
|
||||||
|
C2H6 2 252.300 4.302 0.000 0.000 1.500
|
||||||
|
C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS
|
||||||
|
C3H2 2 209.000 4.100 0.000 0.000 1.000 ! *
|
||||||
|
C3H4 1 252.000 4.760 0.000 0.000 1.000
|
||||||
|
C3H6 2 266.800 4.982 0.000 0.000 1.000
|
||||||
|
C3H7 2 266.800 4.982 0.000 0.000 1.000
|
||||||
|
C4H6 2 357.000 5.180 0.000 0.000 1.000
|
||||||
|
I*C3H7 2 266.800 4.982 0.000 0.000 1.000
|
||||||
|
N*C3H7 2 266.800 4.982 0.000 0.000 1.000
|
||||||
|
C3H8 2 266.800 4.982 0.000 0.000 1.000
|
||||||
|
C4H 1 357.000 5.180 0.000 0.000 1.000
|
||||||
|
C4H2 1 357.000 5.180 0.000 0.000 1.000
|
||||||
|
C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
|
||||||
|
C4H8 2 357.000 5.176 0.000 0.000 1.000
|
||||||
|
C4H9 2 357.000 5.176 0.000 0.000 1.000
|
||||||
|
I*C4H9 2 357.000 5.176 0.000 0.000 1.000
|
||||||
|
C5H2 1 357.000 5.180 0.000 0.000 1.000
|
||||||
|
C5H3 1 357.000 5.180 0.000 0.000 1.000
|
||||||
|
C6H2 1 357.000 5.180 0.000 0.000 1.000
|
||||||
|
C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM
|
||||||
|
C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM
|
||||||
|
C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! JAM
|
||||||
|
C6H6 2 412.300 5.349 0.000 0.000 1.000 ! SVE
|
||||||
|
C6H7 2 412.300 5.349 0.000 0.000 1.000 ! JAM
|
||||||
|
CH 1 80.000 2.750 0.000 0.000 0.000
|
||||||
|
CH2 1 144.000 3.800 0.000 0.000 0.000
|
||||||
|
CH2(S) 1 144.000 3.800 0.000 0.000 0.000
|
||||||
|
CH2* 1 144.000 3.800 0.000 0.000 0.000
|
||||||
|
CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM
|
||||||
|
CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH2CO 2 436.000 3.970 0.000 0.000 2.000
|
||||||
|
CH2O 2 498.000 3.590 0.000 0.000 2.000
|
||||||
|
CH2OH 2 417.000 3.690 1.700 0.000 2.000
|
||||||
|
CH3 1 144.000 3.800 0.000 0.000 0.000
|
||||||
|
CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CHCH 2 260.000 4.850 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CHO 2 436.000 3.970 0.000 0.000 2.000
|
||||||
|
CH2CHO 2 436.000 3.970 0.000 0.000 2.000
|
||||||
|
CH3CO 2 436.000 3.970 0.000 0.000 2.000
|
||||||
|
CH3O 2 417.000 3.690 1.700 0.000 2.000
|
||||||
|
CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE
|
||||||
|
CH4 2 141.400 3.746 0.000 2.600 13.000
|
||||||
|
CH4O 2 417.000 3.690 1.700 0.000 2.000
|
||||||
|
CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS
|
||||||
|
CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
CO 1 98.100 3.650 0.000 1.950 1.800
|
||||||
|
CO2 1 244.000 3.763 0.000 2.650 2.100
|
||||||
|
H 0 145.000 2.050 0.000 0.000 0.000
|
||||||
|
H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
H2 1 38.000 2.920 0.000 0.790 280.000
|
||||||
|
H2CCCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM
|
||||||
|
H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm
|
||||||
|
H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM
|
||||||
|
H2O 2 572.400 2.605 1.844 0.000 4.000
|
||||||
|
H2O2 2 107.400 3.458 0.000 0.000 3.800
|
||||||
|
HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS
|
||||||
|
HCCHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
HCCO 2 150.000 2.500 0.000 0.000 1.000 ! *
|
||||||
|
HCNN 2 150.000 2.500 0.000 0.000 1.000 ! *
|
||||||
|
HCCOH 2 436.000 3.970 0.000 0.000 2.000
|
||||||
|
HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS
|
||||||
|
HCO 2 498.000 3.590 0.000 0.000 0.000
|
||||||
|
HE 0 10.200 2.576 0.000 0.000 0.000 ! *
|
||||||
|
HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM
|
||||||
|
HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM
|
||||||
|
HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
HNNO 2 232.400 3.828 0.000 0.000 1.000 ! *
|
||||||
|
HNO 2 116.700 3.492 0.000 0.000 1.000 ! *
|
||||||
|
HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM
|
||||||
|
HO2 2 107.400 3.458 0.000 0.000 1.000 ! *
|
||||||
|
N 0 71.400 3.298 0.000 0.000 0.000 ! *
|
||||||
|
N2 1 97.530 3.621 0.000 1.760 4.000
|
||||||
|
N2H2 2 71.400 3.798 0.000 0.000 1.000 ! *
|
||||||
|
N2H3 2 200.000 3.900 0.000 0.000 1.000 ! *
|
||||||
|
N2H4 2 205.000 4.230 0.000 4.260 1.500
|
||||||
|
N2O 1 232.400 3.828 0.000 0.000 1.000 ! *
|
||||||
|
NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
NH 1 80.000 2.650 0.000 0.000 4.000
|
||||||
|
NH2 2 80.000 2.650 0.000 2.260 4.000
|
||||||
|
NH3 2 481.000 2.920 1.470 0.000 10.000
|
||||||
|
NNH 2 71.400 3.798 0.000 0.000 1.000 ! *
|
||||||
|
NO 1 97.530 3.621 0.000 1.760 4.000
|
||||||
|
NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
NO2 2 200.000 3.500 0.000 0.000 1.000 ! *
|
||||||
|
O 0 80.000 2.750 0.000 0.000 0.000
|
||||||
|
O2 1 107.400 3.458 0.000 1.600 3.800
|
||||||
|
OH 1 80.000 2.750 0.000 0.000 0.000
|
||||||
|
H3O+ 2 572.400 2.605 1.844 0.000 4.000 ! APPROX to H2O
|
||||||
|
HCO+ 1 498.000 3.590 0.000 0.000 0.000 ! APPROX to HCO
|
||||||
|
E- 0 498.000 3.590 0.000 0.000 0.000 ! DUMMY
|
||||||
385
constant/physicalProperties
Normal file
385
constant/physicalProperties
Normal file
|
|
@ -0,0 +1,385 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.3.1 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "constant";
|
||||||
|
object physicalProperties;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
epsilon0 epsilon0 [ -1 -3 4 0 0 2 0 ] 8.85419e-12;
|
||||||
|
|
||||||
|
mobility_f_of_Te true;
|
||||||
|
|
||||||
|
relaxDrift 1;
|
||||||
|
|
||||||
|
constETransport false;
|
||||||
|
|
||||||
|
mueNFac 1;
|
||||||
|
mueN constant 2.504e+21;
|
||||||
|
|
||||||
|
// mueN csvFile;
|
||||||
|
mueNCoeffs
|
||||||
|
{
|
||||||
|
nHeaderLine 0; // number of header lines
|
||||||
|
refColumn 0; // reference column index
|
||||||
|
componentColumns (1); // component column indices
|
||||||
|
separator " "; // optional (defaults to ",")
|
||||||
|
mergeSeparators yes; // merge multiple separators
|
||||||
|
fileName "mueNv.txt"; // name of csv data file
|
||||||
|
outOfBounds clamp; // optional out-of-bounds handling
|
||||||
|
interpolationScheme linear; // optional interpolation scheme
|
||||||
|
}
|
||||||
|
|
||||||
|
calculateDe true; // false; //
|
||||||
|
DeN constant 1e25;
|
||||||
|
// DeN csvFile;
|
||||||
|
DeNCoeffs
|
||||||
|
{
|
||||||
|
nHeaderLine 553; // number of header lines
|
||||||
|
refColumn 1; // reference column index
|
||||||
|
componentColumns (4); // component column indices
|
||||||
|
separator " "; // optional (defaults to ",")
|
||||||
|
mergeSeparators yes; // merge multiple separators
|
||||||
|
fileName "bolsig.0-300.transport"; // name of csv data file
|
||||||
|
outOfBounds clamp; // optional out-of-bounds handling
|
||||||
|
interpolationScheme linear; // optional interpolation scheme
|
||||||
|
}
|
||||||
|
|
||||||
|
TeOfEn constant 300.0;
|
||||||
|
// TeOfEn csvFile;
|
||||||
|
TeOfEnCoeffs
|
||||||
|
{
|
||||||
|
nHeaderLine 553; // number of header lines
|
||||||
|
refColumn 1; // reference column index
|
||||||
|
componentColumns (2); // component column indices
|
||||||
|
separator " "; // optional (defaults to ",")
|
||||||
|
mergeSeparators yes; // merge multiple separators
|
||||||
|
fileName "bolsig.0-300.transport"; // name of csv data file
|
||||||
|
outOfBounds clamp; // optional out-of-bounds handling
|
||||||
|
interpolationScheme linear; // optional interpolation scheme
|
||||||
|
}
|
||||||
|
|
||||||
|
wallElectronFlux
|
||||||
|
{
|
||||||
|
/*
|
||||||
|
*/
|
||||||
|
TeName "Te";
|
||||||
|
wallPatches ();
|
||||||
|
// wallPatches (nzLow nzUpp coLow coUpp);
|
||||||
|
wallReflexes (0 0 0 0);
|
||||||
|
}
|
||||||
|
|
||||||
|
wallIonFluxes
|
||||||
|
{
|
||||||
|
ions
|
||||||
|
(
|
||||||
|
// H3O()
|
||||||
|
// HCO()
|
||||||
|
);
|
||||||
|
|
||||||
|
H3O()
|
||||||
|
{
|
||||||
|
noTarget true;
|
||||||
|
neutrals (He);
|
||||||
|
wallPatches (nzLow nzUpp coLow coUpp);
|
||||||
|
wallReflexes (0 0 0 0);
|
||||||
|
}
|
||||||
|
|
||||||
|
HCO()
|
||||||
|
{
|
||||||
|
noTarget true;
|
||||||
|
neutrals (He);
|
||||||
|
wallPatches (nzLow nzUpp coLow coUpp);
|
||||||
|
wallReflexes (0 0 0 0);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
crossSections
|
||||||
|
{
|
||||||
|
// species (CH4 N2 O2 H2O CO2 CO C2H2);
|
||||||
|
species (N2 C3H8 O2 H2O CO2 CO H2 C2H4 C2H2 CH4);
|
||||||
|
//species (-- C3H8 -- --- --- -- H2 ---- ---- ---);
|
||||||
|
|
||||||
|
|
||||||
|
O2 table
|
||||||
|
26
|
||||||
|
(
|
||||||
|
(0.000000e+0 3.500000e-21)
|
||||||
|
(1.000000e-3 3.500000e-21)
|
||||||
|
(2.000000e-3 3.600000e-21)
|
||||||
|
(3.000000e-3 4.000000e-21)
|
||||||
|
(5.000000e-3 5.000000e-21)
|
||||||
|
(7.000000e-3 5.800000e-21)
|
||||||
|
(8.500000e-3 6.400000e-21)
|
||||||
|
(1.000000e-2 7.000000e-21)
|
||||||
|
(1.500000e-2 8.700000e-21)
|
||||||
|
(2.000000e-2 9.900000e-21)
|
||||||
|
(3.000000e-2 1.240000e-20)
|
||||||
|
(4.000000e-2 1.440000e-20)
|
||||||
|
(5.000000e-2 1.600000e-20)
|
||||||
|
(7.000000e-2 2.100000e-20)
|
||||||
|
(1.000000e-1 2.500000e-20)
|
||||||
|
(1.200000e-1 2.800000e-20)
|
||||||
|
(1.500000e-1 3.100000e-20)
|
||||||
|
(1.700000e-1 3.300000e-20)
|
||||||
|
(2.000000e-1 3.600000e-20)
|
||||||
|
(2.500000e-1 4.100000e-20)
|
||||||
|
(3.000000e-1 4.500000e-20)
|
||||||
|
(3.500000e-1 4.700000e-20)
|
||||||
|
(4.000000e-1 5.200000e-20)
|
||||||
|
(5.000000e-1 5.700000e-20)
|
||||||
|
(7.000000e-1 6.100000e-20)
|
||||||
|
(1.000000e+0 7.200000e-20)
|
||||||
|
);
|
||||||
|
|
||||||
|
CH4 table
|
||||||
|
11
|
||||||
|
(
|
||||||
|
(0.000000e+0 2.000000e-19)
|
||||||
|
(1.000000e-2 2.000000e-19)
|
||||||
|
(2.000000e-2 1.160000e-19)
|
||||||
|
(4.000000e-2 7.000000e-20)
|
||||||
|
(6.000000e-2 4.000000e-20)
|
||||||
|
(1.000000e-1 2.000000e-20)
|
||||||
|
(2.000000e-1 1.000000e-20)
|
||||||
|
(3.200000e-1 6.000000e-21)
|
||||||
|
(4.300000e-1 7.000000e-21)
|
||||||
|
(5.500000e-1 1.000000e-20)
|
||||||
|
(9.000000e-1 2.000000e-20)
|
||||||
|
);
|
||||||
|
|
||||||
|
CO table
|
||||||
|
23
|
||||||
|
(
|
||||||
|
(0.000000e+0 6.000000e-19)
|
||||||
|
(1.000000e-3 4.000000e-19)
|
||||||
|
(2.000000e-3 2.500000e-19)
|
||||||
|
(3.000000e-3 1.770000e-19)
|
||||||
|
(5.000000e-3 1.230000e-19)
|
||||||
|
(7.000000e-3 9.800000e-20)
|
||||||
|
(8.500000e-3 8.600000e-20)
|
||||||
|
(1.000000e-2 7.800000e-20)
|
||||||
|
(1.500000e-2 6.500000e-20)
|
||||||
|
(2.000000e-2 5.900000e-20)
|
||||||
|
(3.000000e-2 5.400000e-20)
|
||||||
|
(4.000000e-2 5.200000e-20)
|
||||||
|
(5.000000e-2 5.400000e-20)
|
||||||
|
(7.000000e-2 6.100000e-20)
|
||||||
|
(1.000000e-1 7.300000e-20)
|
||||||
|
(1.500000e-1 8.800000e-20)
|
||||||
|
(2.000000e-1 1.000000e-19)
|
||||||
|
(2.500000e-1 1.120000e-19)
|
||||||
|
(3.000000e-1 1.210000e-19)
|
||||||
|
(3.500000e-1 1.300000e-19)
|
||||||
|
(4.000000e-1 1.350000e-19)
|
||||||
|
(7.000000e-1 1.450000e-19)
|
||||||
|
(1.000000e+0 1.600000e-19)
|
||||||
|
);
|
||||||
|
|
||||||
|
CO2 table
|
||||||
|
7
|
||||||
|
(
|
||||||
|
(0.000000e+0 2.500000e-18)
|
||||||
|
(2.000000e-2 1.200000e-18)
|
||||||
|
(4.000000e-2 8.500000e-19)
|
||||||
|
(1.000000e-1 5.200000e-19)
|
||||||
|
(3.000000e-1 2.200000e-19)
|
||||||
|
(5.000000e-1 8.200000e-20)
|
||||||
|
(1.000000e+0 4.200000e-20)
|
||||||
|
);
|
||||||
|
|
||||||
|
H2O table
|
||||||
|
16
|
||||||
|
(
|
||||||
|
(0.000000e+0 1.650000e-17)
|
||||||
|
(1.000000e-2 8.800000e-18)
|
||||||
|
(2.000000e-2 7.700000e-18)
|
||||||
|
(3.000000e-2 7.040000e-18)
|
||||||
|
(5.000000e-2 5.555000e-18)
|
||||||
|
(7.000000e-2 4.730000e-18)
|
||||||
|
(1.000000e-1 3.850000e-18)
|
||||||
|
(1.400000e-1 3.080000e-18)
|
||||||
|
(2.000000e-1 2.200000e-18)
|
||||||
|
(3.000000e-1 1.430000e-18)
|
||||||
|
(5.000000e-1 7.260000e-19)
|
||||||
|
(6.000000e-1 5.500000e-19)
|
||||||
|
(7.000000e-1 4.400000e-19)
|
||||||
|
(8.000000e-1 3.520000e-19)
|
||||||
|
(9.000000e-1 2.750000e-19)
|
||||||
|
(1.000000e+0 2.310000e-19)
|
||||||
|
);
|
||||||
|
|
||||||
|
N2 table
|
||||||
|
26
|
||||||
|
(
|
||||||
|
(0.000000e+0 1.100000e-20)
|
||||||
|
(1.000000e-3 1.360000e-20)
|
||||||
|
(2.000000e-3 1.490000e-20)
|
||||||
|
(3.000000e-3 1.620000e-20)
|
||||||
|
(5.000000e-3 1.810000e-20)
|
||||||
|
(7.000000e-3 2.000000e-20)
|
||||||
|
(8.500000e-3 2.100000e-20)
|
||||||
|
(1.000000e-2 2.190000e-20)
|
||||||
|
(1.500000e-2 2.550000e-20)
|
||||||
|
(2.000000e-2 2.850000e-20)
|
||||||
|
(3.000000e-2 3.400000e-20)
|
||||||
|
(4.000000e-2 3.850000e-20)
|
||||||
|
(5.000000e-2 4.330000e-20)
|
||||||
|
(7.000000e-2 5.100000e-20)
|
||||||
|
(1.000000e-1 5.950000e-20)
|
||||||
|
(1.200000e-1 6.450000e-20)
|
||||||
|
(1.500000e-1 7.100000e-20)
|
||||||
|
(1.700000e-1 7.400000e-20)
|
||||||
|
(2.000000e-1 7.900000e-20)
|
||||||
|
(2.500000e-1 8.500000e-20)
|
||||||
|
(3.000000e-1 9.000000e-20)
|
||||||
|
(3.500000e-1 9.400000e-20)
|
||||||
|
(4.000000e-1 9.700000e-20)
|
||||||
|
(5.000000e-1 9.900000e-20)
|
||||||
|
(7.000000e-1 1.000000e-19)
|
||||||
|
(1.000000e+0 1.000000e-19)
|
||||||
|
);
|
||||||
|
|
||||||
|
C2H2 table
|
||||||
|
10
|
||||||
|
(
|
||||||
|
(0.000000e+0 9.860000e-20)
|
||||||
|
(1.200000e-2 9.854000e-20)
|
||||||
|
(3.200000e-2 9.842000e-20)
|
||||||
|
(3.400000e-2 9.841000e-20)
|
||||||
|
(5.300000e-2 1.088300e-19)
|
||||||
|
(1.180000e-1 1.629400e-19)
|
||||||
|
(1.960000e-1 1.775900e-19)
|
||||||
|
(3.610000e-1 1.963400e-19)
|
||||||
|
(8.110000e-1 2.078200e-19)
|
||||||
|
(1.431000e+0 2.076700e-19)
|
||||||
|
);
|
||||||
|
|
||||||
|
C2H4 table
|
||||||
|
14
|
||||||
|
(
|
||||||
|
(0.000000e+0 9.577000e-20)
|
||||||
|
(1.200000e-2 9.577000e-20)
|
||||||
|
(2.500000e-2 7.015000e-20)
|
||||||
|
(4.300000e-2 4.474000e-20)
|
||||||
|
(5.900000e-2 2.813000e-20)
|
||||||
|
(7.100000e-2 1.882000e-20)
|
||||||
|
(7.900000e-2 1.689000e-20)
|
||||||
|
(8.800000e-2 2.000000e-20)
|
||||||
|
(1.000000e-1 3.275000e-20)
|
||||||
|
(1.190000e-1 4.964000e-20)
|
||||||
|
(1.590000e-1 7.521000e-20)
|
||||||
|
(2.330000e-1 1.022400e-19)
|
||||||
|
(4.880000e-1 1.453500e-19)
|
||||||
|
(1.169000e+0 2.130100e-19)
|
||||||
|
);
|
||||||
|
|
||||||
|
|
||||||
|
/*
|
||||||
|
Ref. - Morgan database, www.lxcat.net, retrieved on December 31, 2017.
|
||||||
|
|
||||||
|
DATABASE: Morgan (Kinema Research Software)
|
||||||
|
PERMLINK: www.lxcat.net/Morgan
|
||||||
|
DESCRIPTION: Assembled over the course of 30 years WL Morgan and suitable for use with 2-term Boltzmann solvers.
|
||||||
|
CONTACT: W. Lowell Morgan, Kinema Research Software
|
||||||
|
*/
|
||||||
|
|
||||||
|
/*
|
||||||
|
EFFECTIVE
|
||||||
|
C3H8
|
||||||
|
1.245900e-5
|
||||||
|
SPECIES: e / C3H8
|
||||||
|
PROCESS: E + C3H8 -> E + C3H8, Effective
|
||||||
|
PARAM.: m/M = 0.000012459, complete set
|
||||||
|
UPDATED: 2011-06-06 18:16:58
|
||||||
|
COMMENT: Data from Hayashi. CAR:
|
||||||
|
0.0 0.0 2.
|
||||||
|
COLUMNS: Energy (eV) | Cross section (m2)
|
||||||
|
*/
|
||||||
|
|
||||||
|
C3H8 table
|
||||||
|
17
|
||||||
|
(
|
||||||
|
( 0.000000e+0 5.000000e-19)
|
||||||
|
( 1.040000e-2 4.039000e-19)
|
||||||
|
( 1.800000e-2 2.477000e-19)
|
||||||
|
( 2.630000e-2 1.633000e-19)
|
||||||
|
( 3.660000e-2 1.097000e-19)
|
||||||
|
( 5.370000e-2 7.366000e-20)
|
||||||
|
( 6.560000e-2 5.717000e-20)
|
||||||
|
( 8.310000e-2 4.437000e-20)
|
||||||
|
( 9.620000e-2 3.980000e-20)
|
||||||
|
( 1.073000e-1 3.909000e-20)
|
||||||
|
( 1.287000e-1 4.205000e-20)
|
||||||
|
( 1.817000e-1 5.325000e-20)
|
||||||
|
( 2.520000e-1 6.623000e-20)
|
||||||
|
( 3.559000e-1 8.388000e-20)
|
||||||
|
( 4.848000e-1 1.024000e-19)
|
||||||
|
( 7.919000e-1 1.251000e-19)
|
||||||
|
( 1.341000e+0 1.474000e-19)
|
||||||
|
)
|
||||||
|
;
|
||||||
|
|
||||||
|
/*
|
||||||
|
EFFECTIVE
|
||||||
|
H2
|
||||||
|
2.720000e-4
|
||||||
|
SPECIES: e / H2
|
||||||
|
PROCESS: E + H2 -> E + H2, Effective
|
||||||
|
PARAM.: m/M = 0.000272, complete set
|
||||||
|
UPDATED: 2011-06-06 18:16:58
|
||||||
|
COMMENT: CAR:
|
||||||
|
7.35e-3 0.586 0 .
|
||||||
|
These cross sections are the same as those compiled by Phelps with two exception :
|
||||||
|
(1) the rotational excitation suggested by Morgan is lower than that of Phelps and
|
||||||
|
(2) We have added the Phelps' data for the 13.86 eV excitation process to the Morgan database.
|
||||||
|
Morgan's original data didn't include the 13.86 eV excitation process.
|
||||||
|
COLUMNS: Energy (eV) | Cross section (m2)
|
||||||
|
-----------------------------
|
||||||
|
*/
|
||||||
|
H2 table
|
||||||
|
26
|
||||||
|
(
|
||||||
|
( 0.000000e+0 6.400000e-20)
|
||||||
|
( 1.000000e-3 6.400000e-20)
|
||||||
|
( 2.000000e-3 6.499999e-20)
|
||||||
|
( 3.000000e-3 6.600000e-20)
|
||||||
|
( 5.000000e-3 6.800000e-20)
|
||||||
|
( 7.000000e-3 7.099999e-20)
|
||||||
|
( 8.500000e-3 7.200000e-20)
|
||||||
|
( 1.000000e-2 7.300000e-20)
|
||||||
|
( 1.500000e-2 7.699999e-20)
|
||||||
|
( 2.000000e-2 8.000000e-20)
|
||||||
|
( 3.000000e-2 8.499999e-20)
|
||||||
|
( 4.000000e-2 8.960000e-20)
|
||||||
|
( 5.000000e-2 9.280000e-20)
|
||||||
|
( 7.000000e-2 9.850000e-20)
|
||||||
|
( 1.000000e-1 1.050000e-19)
|
||||||
|
( 1.200000e-1 1.085000e-19)
|
||||||
|
( 1.500000e-1 1.140000e-19)
|
||||||
|
( 1.700000e-1 1.160000e-19)
|
||||||
|
( 2.000000e-1 1.200000e-19)
|
||||||
|
( 2.500000e-1 1.250000e-19)
|
||||||
|
( 3.000000e-1 1.300000e-19)
|
||||||
|
( 3.500000e-1 1.345000e-19)
|
||||||
|
( 4.000000e-1 1.390000e-19)
|
||||||
|
( 5.000000e-1 1.470000e-19)
|
||||||
|
( 7.000000e-1 1.630000e-19)
|
||||||
|
( 1.000000e+0 1.740000e-19)
|
||||||
|
)
|
||||||
|
;
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
143
constant/polyMesh/blockMeshDict
Normal file
143
constant/polyMesh/blockMeshDict
Normal file
|
|
@ -0,0 +1,143 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.3.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
object blockMeshDict;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
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
|
||||||
|
)
|
||||||
|
;
|
||||||
|
|
||||||
|
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
|
||||||
|
)
|
||||||
|
;
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
edges
|
||||||
|
(
|
||||||
|
);
|
||||||
|
|
||||||
|
boundary
|
||||||
|
(
|
||||||
|
nzLow
|
||||||
|
{
|
||||||
|
type patch;
|
||||||
|
faces
|
||||||
|
(
|
||||||
|
(0 1 4 0) // inner down
|
||||||
|
);
|
||||||
|
}
|
||||||
|
nzUpp
|
||||||
|
{
|
||||||
|
type patch;
|
||||||
|
faces
|
||||||
|
(
|
||||||
|
(2 3 3 5) // inner up
|
||||||
|
);
|
||||||
|
}
|
||||||
|
coLow
|
||||||
|
{
|
||||||
|
type patch;
|
||||||
|
faces
|
||||||
|
(
|
||||||
|
( 6 7 11 10) // outer down
|
||||||
|
);
|
||||||
|
}
|
||||||
|
coUpp
|
||||||
|
{
|
||||||
|
type patch;
|
||||||
|
faces
|
||||||
|
(
|
||||||
|
( 8 9 13 12) // outer up
|
||||||
|
);
|
||||||
|
}
|
||||||
|
outlet
|
||||||
|
{
|
||||||
|
type patch;
|
||||||
|
faces
|
||||||
|
(
|
||||||
|
( 7 8 12 11) // outer right
|
||||||
|
);
|
||||||
|
}
|
||||||
|
front
|
||||||
|
{
|
||||||
|
type wedge;
|
||||||
|
faces
|
||||||
|
(
|
||||||
|
(0 4 5 3) // inner front
|
||||||
|
(10 11 12 13) // outer front
|
||||||
|
);
|
||||||
|
}
|
||||||
|
back
|
||||||
|
{
|
||||||
|
type wedge;
|
||||||
|
faces
|
||||||
|
(
|
||||||
|
(0 3 2 1) // inner back
|
||||||
|
(6 9 8 7) // outer back
|
||||||
|
);
|
||||||
|
}
|
||||||
|
axis
|
||||||
|
{
|
||||||
|
type empty;
|
||||||
|
faces
|
||||||
|
(
|
||||||
|
(3 0 0 3) // inner left = axis
|
||||||
|
);
|
||||||
|
}
|
||||||
|
dummy1
|
||||||
|
{
|
||||||
|
type empty;
|
||||||
|
faces
|
||||||
|
(
|
||||||
|
(1 2 5 4) // inner right
|
||||||
|
);
|
||||||
|
}
|
||||||
|
dummy2
|
||||||
|
{
|
||||||
|
type empty;
|
||||||
|
faces
|
||||||
|
(
|
||||||
|
( 9 6 10 13) // outer left
|
||||||
|
);
|
||||||
|
}
|
||||||
|
);
|
||||||
|
|
||||||
|
mergePatchPairs
|
||||||
|
(
|
||||||
|
(dummy1 dummy2)
|
||||||
|
);
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
449
constant/prager/GRI30/grimech30.dat
Normal file
449
constant/prager/GRI30/grimech30.dat
Normal file
|
|
@ -0,0 +1,449 @@
|
||||||
|
! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format
|
||||||
|
! See README30 file at anonymous FTP site unix.sri.com, directory gri;
|
||||||
|
! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
|
||||||
|
! through http://www.gri.org , under 'Basic Research',
|
||||||
|
! for additional information, contacts, and disclaimer
|
||||||
|
ELEMENTS
|
||||||
|
O H C N AR
|
||||||
|
END
|
||||||
|
SPECIES
|
||||||
|
H2 H O O2 OH H2O HO2 H2O2
|
||||||
|
C CH CH2 CH2(S) CH3 CH4 CO CO2
|
||||||
|
HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
|
||||||
|
C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH
|
||||||
|
NH2 NH3 NNH NO NO2 N2O HNO CN
|
||||||
|
HCN H2CN HCNN HCNO HOCN HNCO NCO N2
|
||||||
|
AR C3H7 C3H8 CH2CHO CH3CHO
|
||||||
|
END
|
||||||
|
!THERMO
|
||||||
|
! Insert GRI-Mech thermodynamics here or use in default file
|
||||||
|
!END
|
||||||
|
REACTIONS
|
||||||
|
2O+M<=>O2+M 1.200E+17 -1.000 .00
|
||||||
|
H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/
|
||||||
|
O+H+M<=>OH+M 5.000E+17 -1.000 .00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+H2<=>H+OH 3.870E+04 2.700 6260.00
|
||||||
|
O+HO2<=>OH+O2 2.000E+13 .000 .00
|
||||||
|
O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00
|
||||||
|
O+CH<=>H+CO 5.700E+13 .000 .00
|
||||||
|
O+CH2<=>H+HCO 8.000E+13 .000 .00
|
||||||
|
O+CH2(S)<=>H2+CO 1.500E+13 .000 .00
|
||||||
|
O+CH2(S)<=>H+HCO 1.500E+13 .000 .00
|
||||||
|
O+CH3<=>H+CH2O 5.060E+13 .000 .00
|
||||||
|
O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00
|
||||||
|
O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00
|
||||||
|
LOW/ 6.020E+14 .000 3000.00/
|
||||||
|
H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/
|
||||||
|
O+HCO<=>OH+CO 3.000E+13 .000 .00
|
||||||
|
O+HCO<=>H+CO2 3.000E+13 .000 .00
|
||||||
|
O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00
|
||||||
|
O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00
|
||||||
|
O+CH3O<=>OH+CH2O 1.000E+13 .000 .00
|
||||||
|
O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00
|
||||||
|
O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00
|
||||||
|
O+C2H<=>CH+CO 5.000E+13 .000 .00
|
||||||
|
O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00
|
||||||
|
O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00
|
||||||
|
O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00
|
||||||
|
O+C2H3<=>H+CH2CO 3.000E+13 .000 .00
|
||||||
|
O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00
|
||||||
|
O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00
|
||||||
|
O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00
|
||||||
|
O+HCCO<=>H+2CO 1.000E+14 .000 .00
|
||||||
|
O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00
|
||||||
|
O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00
|
||||||
|
O2+CO<=>O+CO2 2.500E+12 .000 47800.00
|
||||||
|
O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00
|
||||||
|
H+O2+M<=>HO2+M 2.800E+18 -.860 .00
|
||||||
|
O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/
|
||||||
|
H+2O2<=>HO2+O2 2.080E+19 -1.240 .00
|
||||||
|
H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00
|
||||||
|
H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00
|
||||||
|
H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00
|
||||||
|
H+O2<=>O+OH 2.650E+16 -.6707 17041.00
|
||||||
|
2H+M<=>H2+M 1.000E+18 -1.000 .00
|
||||||
|
H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/
|
||||||
|
2H+H2<=>2H2 9.000E+16 -.600 .00
|
||||||
|
2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00
|
||||||
|
2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00
|
||||||
|
H+OH+M<=>H2O+M 2.200E+22 -2.000 .00
|
||||||
|
H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/
|
||||||
|
H+HO2<=>O+H2O 3.970E+12 .000 671.00
|
||||||
|
H+HO2<=>O2+H2 4.480E+13 .000 1068.00
|
||||||
|
H+HO2<=>2OH 0.840E+14 .000 635.00
|
||||||
|
H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00
|
||||||
|
H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00
|
||||||
|
H+CH<=>C+H2 1.650E+14 .000 .00
|
||||||
|
H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00
|
||||||
|
LOW / 1.040E+26 -2.760 1600.00/
|
||||||
|
TROE/ .5620 91.00 5836.00 8552.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+CH2(S)<=>CH+H2 3.000E+13 .000 .00
|
||||||
|
H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00
|
||||||
|
LOW / 2.620E+33 -4.760 2440.00/
|
||||||
|
TROE/ .7830 74.00 2941.00 6964.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00
|
||||||
|
H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00
|
||||||
|
LOW / 2.470E+24 -2.570 425.00/
|
||||||
|
TROE/ .7824 271.00 2755.00 6570.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+HCO<=>H2+CO 7.340E+13 .000 .00
|
||||||
|
H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00
|
||||||
|
LOW / 1.270E+32 -4.820 6530.00/
|
||||||
|
TROE/ .7187 103.00 1291.00 4160.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00
|
||||||
|
LOW / 2.200E+30 -4.800 5560.00/
|
||||||
|
TROE/ .7580 94.00 1555.00 4200.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00
|
||||||
|
H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00
|
||||||
|
LOW / 4.360E+31 -4.650 5080.00/
|
||||||
|
TROE/ .600 100.00 90000.0 10000.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00
|
||||||
|
H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00
|
||||||
|
H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00
|
||||||
|
H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00
|
||||||
|
LOW / 4.660E+41 -7.440 14080.0/
|
||||||
|
TROE/ .700 100.00 90000.0 10000.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00
|
||||||
|
H+CH3O<=>H2+CH2O 2.000E+13 .000 .00
|
||||||
|
H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00
|
||||||
|
H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00
|
||||||
|
H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00
|
||||||
|
H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00
|
||||||
|
H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00
|
||||||
|
LOW / 3.750E+33 -4.800 1900.00/
|
||||||
|
TROE/ .6464 132.00 1315.00 5566.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00
|
||||||
|
LOW / 3.800E+40 -7.270 7220.00/
|
||||||
|
TROE/ .7507 98.50 1302.00 4167.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00
|
||||||
|
LOW / 1.400E+30 -3.860 3320.00/
|
||||||
|
TROE/ .7820 207.50 2663.00 6095.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H3<=>H2+C2H2 3.000E+13 .000 .00
|
||||||
|
H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00
|
||||||
|
LOW / 0.600E+42 -7.620 6970.00/
|
||||||
|
TROE/ .9753 210.00 984.00 4374.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00
|
||||||
|
H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00
|
||||||
|
LOW / 1.990E+41 -7.080 6685.00/
|
||||||
|
TROE/ .8422 125.00 2219.00 6882.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H5<=>H2+C2H4 2.000E+12 .000 .00
|
||||||
|
H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00
|
||||||
|
H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00
|
||||||
|
H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00
|
||||||
|
H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00
|
||||||
|
H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00
|
||||||
|
H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00
|
||||||
|
LOW / 5.070E+27 -3.420 84350.00/
|
||||||
|
TROE/ .9320 197.00 1540.00 10300.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
OH+H2<=>H+H2O 2.160E+08 1.510 3430.00
|
||||||
|
2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
|
||||||
|
LOW / 2.300E+18 -.900 -1700.00/
|
||||||
|
TROE/ .7346 94.00 1756.00 5182.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
2OH<=>O+H2O 3.570E+04 2.400 -2110.00
|
||||||
|
OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+C<=>H+CO 5.000E+13 .000 .00
|
||||||
|
OH+CH<=>H+HCO 3.000E+13 .000 .00
|
||||||
|
OH+CH2<=>H+CH2O 2.000E+13 .000 .00
|
||||||
|
OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00
|
||||||
|
OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00
|
||||||
|
OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00
|
||||||
|
LOW / 4.000E+36 -5.920 3140.00/
|
||||||
|
TROE/ .4120 195.0 5900.00 6394.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00
|
||||||
|
OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00
|
||||||
|
OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00
|
||||||
|
OH+CO<=>H+CO2 4.760E+07 1.228 70.00
|
||||||
|
OH+HCO<=>H2O+CO 5.000E+13 .000 .00
|
||||||
|
OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00
|
||||||
|
OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00
|
||||||
|
OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00
|
||||||
|
OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00
|
||||||
|
OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00
|
||||||
|
OH+C2H<=>H+HCCO 2.000E+13 .000 .00
|
||||||
|
OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00
|
||||||
|
OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00
|
||||||
|
OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00
|
||||||
|
OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00
|
||||||
|
OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00
|
||||||
|
OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00
|
||||||
|
OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00
|
||||||
|
OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00
|
||||||
|
2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00
|
||||||
|
DUPLICATE
|
||||||
|
2HO2<=>O2+H2O2 4.200E+14 .000 12000.00
|
||||||
|
DUPLICATE
|
||||||
|
HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00
|
||||||
|
HO2+CH3<=>O2+CH4 1.000E+12 .000 .00
|
||||||
|
HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00
|
||||||
|
HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00
|
||||||
|
HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00
|
||||||
|
C+O2<=>O+CO 5.800E+13 .000 576.00
|
||||||
|
C+CH2<=>H+C2H 5.000E+13 .000 .00
|
||||||
|
C+CH3<=>H+C2H2 5.000E+13 .000 .00
|
||||||
|
CH+O2<=>O+HCO 6.710E+13 .000 .00
|
||||||
|
CH+H2<=>H+CH2 1.080E+14 .000 3110.00
|
||||||
|
CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00
|
||||||
|
CH+CH2<=>H+C2H2 4.000E+13 .000 .00
|
||||||
|
CH+CH3<=>H+C2H3 3.000E+13 .000 .00
|
||||||
|
CH+CH4<=>H+C2H4 6.000E+13 .000 .00
|
||||||
|
CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00
|
||||||
|
LOW / 2.690E+28 -3.740 1936.00/
|
||||||
|
TROE/ .5757 237.00 1652.00 5069.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00
|
||||||
|
CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00
|
||||||
|
CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00
|
||||||
|
CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00
|
||||||
|
CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00
|
||||||
|
2CH2<=>H2+C2H2 1.600E+15 .000 11944.00
|
||||||
|
CH2+CH3<=>H+C2H4 4.000E+13 .000 .00
|
||||||
|
CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00
|
||||||
|
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00
|
||||||
|
LOW / 2.690E+33 -5.110 7095.00/
|
||||||
|
TROE/ .5907 275.00 1226.00 5185.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00
|
||||||
|
CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00
|
||||||
|
CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00
|
||||||
|
CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00
|
||||||
|
CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00
|
||||||
|
CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00
|
||||||
|
CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00
|
||||||
|
LOW / 1.880E+38 -6.360 5040.00/
|
||||||
|
TROE/ .6027 208.00 3922.00 10180.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00
|
||||||
|
CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00
|
||||||
|
CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00
|
||||||
|
CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00
|
||||||
|
CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00
|
||||||
|
CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00
|
||||||
|
CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00
|
||||||
|
CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00
|
||||||
|
CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00
|
||||||
|
CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00
|
||||||
|
2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00
|
||||||
|
LOW / 3.400E+41 -7.030 2762.00/
|
||||||
|
TROE/ .6190 73.20 1180.00 9999.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
2CH3<=>H+C2H5 6.840E+12 .100 10600.00
|
||||||
|
CH3+HCO<=>CH4+CO 2.648E+13 .000 .00
|
||||||
|
CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00
|
||||||
|
CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00
|
||||||
|
CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00
|
||||||
|
CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00
|
||||||
|
CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00
|
||||||
|
HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00
|
||||||
|
HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00
|
||||||
|
H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
HCO+O2<=>HO2+CO 13.45E+12 .000 400.00
|
||||||
|
CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00
|
||||||
|
CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00
|
||||||
|
C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00
|
||||||
|
C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00
|
||||||
|
C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00
|
||||||
|
C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00
|
||||||
|
LOW / 1.580E+51 -9.300 97800.00/
|
||||||
|
TROE/ .7345 180.00 1035.00 5417.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00
|
||||||
|
HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00
|
||||||
|
2HCCO<=>2CO+C2H2 1.000E+13 .000 .00
|
||||||
|
N+NO<=>N2+O 2.700E+13 .000 355.00
|
||||||
|
N+O2<=>NO+O 9.000E+09 1.000 6500.00
|
||||||
|
N+OH<=>NO+H 3.360E+13 .000 385.00
|
||||||
|
N2O+O<=>N2+O2 1.400E+12 .000 10810.00
|
||||||
|
N2O+O<=>2NO 2.900E+13 .000 23150.00
|
||||||
|
N2O+H<=>N2+OH 3.870E+14 .000 18880.00
|
||||||
|
N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00
|
||||||
|
N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00
|
||||||
|
LOW / 6.370E+14 .000 56640.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/
|
||||||
|
HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00
|
||||||
|
NO+O+M<=>NO2+M 1.060E+20 -1.410 .00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NO2+O<=>NO+O2 3.900E+12 .000 -240.00
|
||||||
|
NO2+H<=>NO+OH 1.320E+14 .000 360.00
|
||||||
|
NH+O<=>NO+H 4.000E+13 .000 .00
|
||||||
|
NH+H<=>N+H2 3.200E+13 .000 330.00
|
||||||
|
NH+OH<=>HNO+H 2.000E+13 .000 .00
|
||||||
|
NH+OH<=>N+H2O 2.000E+09 1.200 .00
|
||||||
|
NH+O2<=>HNO+O 4.610E+05 2.000 6500.00
|
||||||
|
NH+O2<=>NO+OH 1.280E+06 1.500 100.00
|
||||||
|
NH+N<=>N2+H 1.500E+13 .000 .00
|
||||||
|
NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00
|
||||||
|
NH+NO<=>N2+OH 2.160E+13 -.230 .00
|
||||||
|
NH+NO<=>N2O+H 3.650E+14 -.450 .00
|
||||||
|
NH2+O<=>OH+NH 3.000E+12 .000 .00
|
||||||
|
NH2+O<=>H+HNO 3.900E+13 .000 .00
|
||||||
|
NH2+H<=>NH+H2 4.000E+13 .000 3650.00
|
||||||
|
NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00
|
||||||
|
NNH<=>N2+H 3.300E+08 .000 .00
|
||||||
|
NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NNH+O2<=>HO2+N2 5.000E+12 .000 .00
|
||||||
|
NNH+O<=>OH+N2 2.500E+13 .000 .00
|
||||||
|
NNH+O<=>NH+NO 7.000E+13 .000 .00
|
||||||
|
NNH+H<=>H2+N2 5.000E+13 .000 .00
|
||||||
|
NNH+OH<=>H2O+N2 2.000E+13 .000 .00
|
||||||
|
NNH+CH3<=>CH4+N2 2.500E+13 .000 .00
|
||||||
|
H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HNO+O<=>NO+OH 2.500E+13 .000 .00
|
||||||
|
HNO+H<=>H2+NO 9.000E+11 .720 660.00
|
||||||
|
HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00
|
||||||
|
HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00
|
||||||
|
CN+O<=>CO+N 7.700E+13 .000 .00
|
||||||
|
CN+OH<=>NCO+H 4.000E+13 .000 .00
|
||||||
|
CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00
|
||||||
|
CN+O2<=>NCO+O 6.140E+12 .000 -440.00
|
||||||
|
CN+H2<=>HCN+H 2.950E+05 2.450 2240.00
|
||||||
|
NCO+O<=>NO+CO 2.350E+13 .000 .00
|
||||||
|
NCO+H<=>NH+CO 5.400E+13 .000 .00
|
||||||
|
NCO+OH<=>NO+H+CO 0.250E+13 .000 .00
|
||||||
|
NCO+N<=>N2+CO 2.000E+13 .000 .00
|
||||||
|
NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00
|
||||||
|
NCO+M<=>N+CO+M 3.100E+14 .000 54050.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00
|
||||||
|
NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00
|
||||||
|
HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HCN+O<=>NCO+H 2.030E+04 2.640 4980.00
|
||||||
|
HCN+O<=>NH+CO 5.070E+03 2.640 4980.00
|
||||||
|
HCN+O<=>CN+OH 3.910E+09 1.580 26600.00
|
||||||
|
HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00
|
||||||
|
HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00
|
||||||
|
HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00
|
||||||
|
H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00
|
||||||
|
LOW / 1.400E+26 -3.400 1900.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H2CN+N<=>N2+CH2 6.000E+13 .000 400.00
|
||||||
|
C+N2<=>CN+N 6.300E+13 .000 46020.00
|
||||||
|
CH+N2<=>HCN+N 3.120E+09 0.880 20130.00
|
||||||
|
CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00
|
||||||
|
LOW / 1.300E+25 -3.160 740.00/
|
||||||
|
TROE/ .6670 235.00 2117.00 4536.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/
|
||||||
|
CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00
|
||||||
|
CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00
|
||||||
|
C+NO<=>CN+O 1.900E+13 .000 .00
|
||||||
|
C+NO<=>CO+N 2.900E+13 .000 .00
|
||||||
|
CH+NO<=>HCN+O 4.100E+13 .000 .00
|
||||||
|
CH+NO<=>H+NCO 1.620E+13 .000 .00
|
||||||
|
CH+NO<=>N+HCO 2.460E+13 .000 .00
|
||||||
|
CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
|
||||||
|
CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00
|
||||||
|
CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00
|
||||||
|
CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
|
||||||
|
CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00
|
||||||
|
CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00
|
||||||
|
CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00
|
||||||
|
CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00
|
||||||
|
HCNN+O<=>CO+H+N2 2.200E+13 .000 .00
|
||||||
|
HCNN+O<=>HCN+NO 2.000E+12 .000 .00
|
||||||
|
HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00
|
||||||
|
HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00
|
||||||
|
HCNN+H<=>CH2+N2 1.000E+14 .000 .00
|
||||||
|
HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00
|
||||||
|
HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00
|
||||||
|
HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00
|
||||||
|
HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00
|
||||||
|
HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00
|
||||||
|
HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00
|
||||||
|
HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00
|
||||||
|
HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00
|
||||||
|
HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00
|
||||||
|
HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00
|
||||||
|
HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00
|
||||||
|
HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00
|
||||||
|
CH3+N<=>H2CN+H 6.100E+14 -.310 290.00
|
||||||
|
CH3+N<=>HCN+H2 3.700E+12 .150 -90.00
|
||||||
|
NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00
|
||||||
|
NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00
|
||||||
|
NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00
|
||||||
|
NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00
|
||||||
|
CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00
|
||||||
|
NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00
|
||||||
|
N+CO2<=>NO+CO 3.000E+12 .000 11300.00
|
||||||
|
O+CH3=>H+H2+CO 3.370E+13 .000 .00
|
||||||
|
O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00
|
||||||
|
O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00
|
||||||
|
OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00
|
||||||
|
CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00
|
||||||
|
LOW/ 4.820E+25 -2.80 590.0 /
|
||||||
|
TROE/ .578 122.0 2535.0 9365.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH2+O2=>2H+CO2 5.800E+12 .000 1500.00
|
||||||
|
CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00
|
||||||
|
CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00
|
||||||
|
CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00
|
||||||
|
C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00
|
||||||
|
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00
|
||||||
|
O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00
|
||||||
|
O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00
|
||||||
|
O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00
|
||||||
|
H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00
|
||||||
|
H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00
|
||||||
|
OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00
|
||||||
|
HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00
|
||||||
|
CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00
|
||||||
|
H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00
|
||||||
|
LOW/ 1.012E+42 -7.63 3854.0/
|
||||||
|
TROE/ 0.465 201.0 1773.0 5333.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00
|
||||||
|
O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00
|
||||||
|
O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00
|
||||||
|
H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00
|
||||||
|
H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00
|
||||||
|
OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00
|
||||||
|
OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00
|
||||||
|
CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00
|
||||||
|
LOW/ 2.710E+74 -16.82 13065.0 /
|
||||||
|
TROE/ .1527 291.0 2742.0 7748.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00
|
||||||
|
H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00
|
||||||
|
OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00
|
||||||
|
C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00
|
||||||
|
CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00
|
||||||
|
CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00
|
||||||
|
LOW/ 3.00E+63 -14.6 18170./
|
||||||
|
TROE/ .1894 277.0 8748.0 7891.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00
|
||||||
|
H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00
|
||||||
|
LOW/ 4.420E+61 -13.545 11357.0/
|
||||||
|
TROE/ .315 369.0 3285.0 6667.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00
|
||||||
|
OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
|
||||||
|
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
|
||||||
|
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
|
||||||
|
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
|
||||||
|
END
|
||||||
222
constant/prager/GRI30/thermo30.dat
Normal file
222
constant/prager/GRI30/thermo30.dat
Normal file
|
|
@ -0,0 +1,222 @@
|
||||||
|
THERMO ALL
|
||||||
|
300.000 1000.000 5000.000
|
||||||
|
! GRI-Mech Version 3.0 Thermodynamics released 7/30/99
|
||||||
|
! NASA Polynomial format for CHEMKIN-II
|
||||||
|
! see README file for disclaimer
|
||||||
|
O L 1/90O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
|
||||||
|
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
|
||||||
|
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
|
||||||
|
O2 TPIS89O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
|
||||||
|
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
|
||||||
|
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
|
||||||
|
H L 7/88H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
|
||||||
|
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
|
||||||
|
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
|
||||||
|
H2 TPIS78H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
|
||||||
|
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
|
||||||
|
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
|
||||||
|
OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
|
||||||
|
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
|
||||||
|
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
|
||||||
|
H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
|
||||||
|
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
|
||||||
|
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
|
||||||
|
HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
|
||||||
|
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
|
||||||
|
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
|
||||||
|
H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
|
||||||
|
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
|
||||||
|
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
|
||||||
|
C L11/88C 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
|
||||||
|
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
|
||||||
|
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
|
||||||
|
CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
|
||||||
|
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
|
||||||
|
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
|
||||||
|
CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
|
||||||
|
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
|
||||||
|
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
|
||||||
|
CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
|
||||||
|
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
|
||||||
|
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
|
||||||
|
CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1
|
||||||
|
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
|
||||||
|
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
|
||||||
|
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
|
||||||
|
CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1
|
||||||
|
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
|
||||||
|
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
|
||||||
|
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
|
||||||
|
CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
|
||||||
|
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
|
||||||
|
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
|
||||||
|
CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
|
||||||
|
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
|
||||||
|
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
|
||||||
|
HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
|
||||||
|
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
|
||||||
|
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
|
||||||
|
CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
|
||||||
|
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
|
||||||
|
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
|
||||||
|
CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
|
||||||
|
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
|
||||||
|
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
|
||||||
|
CH3O 121686C 1H 3O 1 G 300.00 3000.00 1000.000 1
|
||||||
|
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
|
||||||
|
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
|
||||||
|
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
|
||||||
|
CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
|
||||||
|
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
|
||||||
|
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
|
||||||
|
C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
|
||||||
|
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
|
||||||
|
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
|
||||||
|
C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
|
||||||
|
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
|
||||||
|
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
|
||||||
|
C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1
|
||||||
|
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
|
||||||
|
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
|
||||||
|
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
|
||||||
|
C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1
|
||||||
|
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
|
||||||
|
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
|
||||||
|
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
|
||||||
|
C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1
|
||||||
|
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
|
||||||
|
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
|
||||||
|
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
|
||||||
|
C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1
|
||||||
|
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
|
||||||
|
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
|
||||||
|
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
|
||||||
|
CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
|
||||||
|
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
|
||||||
|
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
|
||||||
|
HCCO SRIC91H 1C 2O 1 G 300.00 4000.00 1000.000 1
|
||||||
|
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
|
||||||
|
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
|
||||||
|
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
|
||||||
|
HCCOH SRI91C 2O 1H 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
|
||||||
|
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
|
||||||
|
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
|
||||||
|
H2CN 41687H 2C 1N 1 G 300.00 4000.000 1000.000 1
|
||||||
|
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
|
||||||
|
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
|
||||||
|
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
|
||||||
|
HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
|
||||||
|
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
|
||||||
|
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
|
||||||
|
HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
|
||||||
|
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
|
||||||
|
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
|
||||||
|
N L 6/88N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
|
||||||
|
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
|
||||||
|
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
|
||||||
|
NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
|
||||||
|
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
|
||||||
|
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
|
||||||
|
N2O L 7/88N 2O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
|
||||||
|
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
|
||||||
|
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
|
||||||
|
NH And94 N 1H 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
|
||||||
|
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
|
||||||
|
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
|
||||||
|
NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1
|
||||||
|
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
|
||||||
|
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
|
||||||
|
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
|
||||||
|
NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1
|
||||||
|
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
|
||||||
|
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
|
||||||
|
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
|
||||||
|
NO RUS 78N 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
|
||||||
|
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
|
||||||
|
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
|
||||||
|
NO2 L 7/88N 1O 2 G 200.000 6000.000 1000.000 1
|
||||||
|
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
|
||||||
|
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
|
||||||
|
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
|
||||||
|
HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1
|
||||||
|
6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2
|
||||||
|
1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3
|
||||||
|
4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4
|
||||||
|
HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1
|
||||||
|
5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2
|
||||||
|
-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3
|
||||||
|
5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4
|
||||||
|
HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1
|
||||||
|
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
|
||||||
|
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
|
||||||
|
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
|
||||||
|
NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
|
||||||
|
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
|
||||||
|
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
|
||||||
|
CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
|
||||||
|
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
|
||||||
|
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
|
||||||
|
HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1
|
||||||
|
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
|
||||||
|
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
|
||||||
|
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4
|
||||||
|
N2 121286N 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
|
||||||
|
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
|
||||||
|
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
|
||||||
|
AR 120186AR 1 G 300.000 5000.000 1000.000 1
|
||||||
|
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
|
||||||
|
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
|
||||||
|
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
|
||||||
|
C3H8 L 4/85C 3H 8 G 300.000 5000.000 1000.000 1
|
||||||
|
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
|
||||||
|
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
|
||||||
|
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
|
||||||
|
C3H7 L 9/84C 3H 7 G 300.000 5000.000 1000.000 1
|
||||||
|
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
|
||||||
|
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
|
||||||
|
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
|
||||||
|
CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
|
||||||
|
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
|
||||||
|
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4
|
||||||
|
CH2CHO SAND86O 1H 3C 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2
|
||||||
|
0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3
|
||||||
|
-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4
|
||||||
|
END
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
93
constant/prager/bugfix.dat
Normal file
93
constant/prager/bugfix.dat
Normal file
|
|
@ -0,0 +1,93 @@
|
||||||
|
BUGFIXES FOR GRI-Mech VERSION 3.0
|
||||||
|
===================================
|
||||||
|
|
||||||
|
Bug No. 5. (discovered by Marc Rumminger.) 8/4/99
|
||||||
|
=========
|
||||||
|
Bug: Element count lines in thermodynamics data have '0' as placeholders.
|
||||||
|
|
||||||
|
Effect: Chemkin III interpreter searches for the element '0' and gives
|
||||||
|
error message. Mechanism won't be processed. No error for Chemkin II.
|
||||||
|
|
||||||
|
Fix: Zeroes have been removed from thermo30.dat file.
|
||||||
|
|
||||||
|
BUGFIXES FOR GRI-Mech VERSION 1.1,1.2,2.1
|
||||||
|
===========================================
|
||||||
|
|
||||||
|
Bug No. 4. (Discovered by V.M. Zamansky.) 11/2/95
|
||||||
|
=========
|
||||||
|
Bug: Reactions 277 and 278 (NH3 + H = NH2 + H2 and NH3 + OH =
|
||||||
|
NH2 + H2O) have negative values for E in the first release of
|
||||||
|
GRI-Mech 2.1, which are incorrect. They should be positive.
|
||||||
|
|
||||||
|
Effect of the error:
|
||||||
|
|
||||||
|
Only reaction 277 has a significantly large value of E, and the
|
||||||
|
ammonia kinetics is peripheral to the chemistry the mechanism is
|
||||||
|
intended to model. Recalculation of all targets and validation
|
||||||
|
experiments has been done with GRI-Mech 2.11 (completed Nov. 21,
|
||||||
|
1995). No significant changes from the results obtained using
|
||||||
|
GRI-Mech 2.1 were found.
|
||||||
|
|
||||||
|
Fix:
|
||||||
|
|
||||||
|
Use the revised mechanism GRI-Mech 2.11, which replaced the
|
||||||
|
previous version on Nov. 3, 1995. This makes E(277) = +9915.
|
||||||
|
kcal/mole/K and E(278) = +955. kcal/mole/K.
|
||||||
|
|
||||||
|
----------------------------------------------------------------
|
||||||
|
|
||||||
|
Bug No. 3. (Discovered by David Underwood) 10/19/95
|
||||||
|
=========
|
||||||
|
Bug: Reactions 204 and 205 (NNH --> N2 + H and NNH + M --> N2 + H + M
|
||||||
|
are not accepted by Chemkin.
|
||||||
|
|
||||||
|
Cause:
|
||||||
|
|
||||||
|
Chemkin notices that "M" is included on both sides of 205 and thus
|
||||||
|
some versions of the code consider the two reactions to be the same.
|
||||||
|
See Bug No. 1.
|
||||||
|
|
||||||
|
Fix:
|
||||||
|
|
||||||
|
Each of these 2 reaction records must be followed by a single
|
||||||
|
line containing the word "DUPLICATE" in order for this pair
|
||||||
|
of reactions to be accepted.
|
||||||
|
|
||||||
|
----------------------------------------------------------------
|
||||||
|
|
||||||
|
Bug No. 2. (Discovered by V.M. Zamansky.) 1/95
|
||||||
|
=========
|
||||||
|
|
||||||
|
Bug:
|
||||||
|
|
||||||
|
Chemkin refuses to accept the thermo.all file, returning the
|
||||||
|
error message "NO TLO, TMID, THIGH GIVEN FOR THERMO.ALL", at
|
||||||
|
least on the "PC" version of Chemkin.
|
||||||
|
|
||||||
|
Cause:
|
||||||
|
|
||||||
|
The 3 comment lines at the head of the thermo data file are not
|
||||||
|
recognized as such by all versions of Chemkin, in particular
|
||||||
|
by the "PC" version.
|
||||||
|
|
||||||
|
Fix: Remove the first three lines.
|
||||||
|
|
||||||
|
----------------------------------------------------------------
|
||||||
|
|
||||||
|
Bug No. 1. (Discovered by V.M. Zamansky.) 1/95
|
||||||
|
=========
|
||||||
|
Bug: Reactions 166 and 167 (HCO + H20 --> H + CO + H2O and HCO + M --> H
|
||||||
|
+ CO + M) are not accepted by Chemkin.
|
||||||
|
|
||||||
|
Cause:
|
||||||
|
|
||||||
|
Chemkin notices that H2O is included in "M" and rejects
|
||||||
|
the duplication, at least in the "PC" version of Chemkin.
|
||||||
|
|
||||||
|
Fix:
|
||||||
|
|
||||||
|
Each of these 2 reaction records must be followed by a single
|
||||||
|
line containing the word "DUPLICATE" in order for this pair
|
||||||
|
of reactions to be accepted.
|
||||||
|
|
||||||
|
|
||||||
2373
constant/prager/cantera-transport.cti
Normal file
2373
constant/prager/cantera-transport.cti
Normal file
File diff suppressed because it is too large
Load diff
2373
constant/prager/grimech30.cti
Normal file
2373
constant/prager/grimech30.cti
Normal file
File diff suppressed because it is too large
Load diff
518
constant/prager/grimech30.dat
Normal file
518
constant/prager/grimech30.dat
Normal file
|
|
@ -0,0 +1,518 @@
|
||||||
|
! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format
|
||||||
|
! See README30 file at anonymous FTP site unix.sri.com, directory gri;
|
||||||
|
! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
|
||||||
|
! through http://www.gri.org , under 'Basic Research',
|
||||||
|
! for additional information, contacts, and disclaimer
|
||||||
|
ELEMENTS
|
||||||
|
O H C N AR E
|
||||||
|
END
|
||||||
|
SPECIES
|
||||||
|
H2 H O O2 OH H2O HO2 H2O2
|
||||||
|
C CH CH2 CH2(S) CH3 CH4 CO CO2
|
||||||
|
HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
|
||||||
|
C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH
|
||||||
|
NH2 NH3 NNH NO NO2 N2O HNO CN
|
||||||
|
HCN H2CN HCNN HCNO HOCN HNCO NCO N2
|
||||||
|
AR C3H7 C3H8 CH2CHO CH3CHO HCO+ H3O+ E-
|
||||||
|
C2H3O+ CH5O+ O2- OH- CO3- CHO2- O- CH3CO
|
||||||
|
CHO3-
|
||||||
|
END
|
||||||
|
!THERMO
|
||||||
|
! Insert GRI-Mech thermodynamics here or use in default file
|
||||||
|
!END
|
||||||
|
REACTIONS
|
||||||
|
2O+M<=>O2+M 1.200E+17 -1.000 .00
|
||||||
|
H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/
|
||||||
|
O+H+M<=>OH+M 5.000E+17 -1.000 .00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+H2<=>H+OH 3.870E+04 2.700 6260.00
|
||||||
|
O+HO2<=>OH+O2 2.000E+13 .000 .00
|
||||||
|
O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00
|
||||||
|
O+CH<=>H+CO 5.700E+13 .000 .00
|
||||||
|
O+CH2<=>H+HCO 8.000E+13 .000 .00
|
||||||
|
O+CH2(S)<=>H2+CO 1.500E+13 .000 .00
|
||||||
|
O+CH2(S)<=>H+HCO 1.500E+13 .000 .00
|
||||||
|
O+CH3<=>H+CH2O 5.060E+13 .000 .00
|
||||||
|
O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00
|
||||||
|
O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00
|
||||||
|
LOW/ 6.020E+14 .000 3000.00/
|
||||||
|
H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/
|
||||||
|
O+HCO<=>OH+CO 3.000E+13 .000 .00
|
||||||
|
O+HCO<=>H+CO2 3.000E+13 .000 .00
|
||||||
|
O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00
|
||||||
|
O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00
|
||||||
|
O+CH3O<=>OH+CH2O 1.000E+13 .000 .00
|
||||||
|
O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00
|
||||||
|
O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00
|
||||||
|
O+C2H<=>CH+CO 5.000E+13 .000 .00
|
||||||
|
O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00
|
||||||
|
O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00
|
||||||
|
O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00
|
||||||
|
O+C2H3<=>H+CH2CO 3.000E+13 .000 .00
|
||||||
|
O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00
|
||||||
|
O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00
|
||||||
|
O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00
|
||||||
|
O+HCCO<=>H+2CO 1.000E+14 .000 .00
|
||||||
|
O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00
|
||||||
|
O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00
|
||||||
|
O2+CO<=>O+CO2 2.500E+12 .000 47800.00
|
||||||
|
O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00
|
||||||
|
H+O2+M<=>HO2+M 2.800E+18 -.860 .00
|
||||||
|
O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/
|
||||||
|
H+2O2<=>HO2+O2 2.080E+19 -1.240 .00
|
||||||
|
H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00
|
||||||
|
H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00
|
||||||
|
H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00
|
||||||
|
H+O2<=>O+OH 2.650E+16 -.6707 17041.00
|
||||||
|
2H+M<=>H2+M 1.000E+18 -1.000 .00
|
||||||
|
H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/
|
||||||
|
2H+H2<=>2H2 9.000E+16 -.600 .00
|
||||||
|
2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00
|
||||||
|
2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00
|
||||||
|
H+OH+M<=>H2O+M 2.200E+22 -2.000 .00
|
||||||
|
H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/
|
||||||
|
H+HO2<=>O+H2O 3.970E+12 .000 671.00
|
||||||
|
H+HO2<=>O2+H2 4.480E+13 .000 1068.00
|
||||||
|
H+HO2<=>2OH 0.840E+14 .000 635.00
|
||||||
|
H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00
|
||||||
|
H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00
|
||||||
|
H+CH<=>C+H2 1.650E+14 .000 .00
|
||||||
|
H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00
|
||||||
|
LOW / 1.040E+26 -2.760 1600.00/
|
||||||
|
TROE/ .5620 91.00 5836.00 8552.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+CH2(S)<=>CH+H2 3.000E+13 .000 .00
|
||||||
|
H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00
|
||||||
|
LOW / 2.620E+33 -4.760 2440.00/
|
||||||
|
TROE/ .7830 74.00 2941.00 6964.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00
|
||||||
|
H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00
|
||||||
|
LOW / 2.470E+24 -2.570 425.00/
|
||||||
|
TROE/ .7824 271.00 2755.00 6570.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+HCO<=>H2+CO 7.340E+13 .000 .00
|
||||||
|
H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00
|
||||||
|
LOW / 1.270E+32 -4.820 6530.00/
|
||||||
|
TROE/ .7187 103.00 1291.00 4160.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00
|
||||||
|
LOW / 2.200E+30 -4.800 5560.00/
|
||||||
|
TROE/ .7580 94.00 1555.00 4200.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00
|
||||||
|
H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00
|
||||||
|
LOW / 4.360E+31 -4.650 5080.00/
|
||||||
|
TROE/ .600 100.00 90000.0 10000.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00
|
||||||
|
H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00
|
||||||
|
H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00
|
||||||
|
H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00
|
||||||
|
LOW / 4.660E+41 -7.440 14080.0/
|
||||||
|
TROE/ .700 100.00 90000.0 10000.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00
|
||||||
|
H+CH3O<=>H2+CH2O 2.000E+13 .000 .00
|
||||||
|
H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00
|
||||||
|
H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00
|
||||||
|
H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00
|
||||||
|
H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00
|
||||||
|
H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00
|
||||||
|
LOW / 3.750E+33 -4.800 1900.00/
|
||||||
|
TROE/ .6464 132.00 1315.00 5566.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00
|
||||||
|
LOW / 3.800E+40 -7.270 7220.00/
|
||||||
|
TROE/ .7507 98.50 1302.00 4167.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00
|
||||||
|
LOW / 1.400E+30 -3.860 3320.00/
|
||||||
|
TROE/ .7820 207.50 2663.00 6095.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H3<=>H2+C2H2 3.000E+13 .000 .00
|
||||||
|
H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00
|
||||||
|
LOW / 0.600E+42 -7.620 6970.00/
|
||||||
|
TROE/ .9753 210.00 984.00 4374.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00
|
||||||
|
H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00
|
||||||
|
LOW / 1.990E+41 -7.080 6685.00/
|
||||||
|
TROE/ .8422 125.00 2219.00 6882.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C2H5<=>H2+C2H4 2.000E+12 .000 .00
|
||||||
|
H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00
|
||||||
|
H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00
|
||||||
|
H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00
|
||||||
|
H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00
|
||||||
|
H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00
|
||||||
|
H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00
|
||||||
|
LOW / 5.070E+27 -3.420 84350.00/
|
||||||
|
TROE/ .9320 197.00 1540.00 10300.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
OH+H2<=>H+H2O 2.160E+08 1.510 3430.00
|
||||||
|
2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
|
||||||
|
LOW / 2.300E+18 -.900 -1700.00/
|
||||||
|
TROE/ .7346 94.00 1756.00 5182.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
2OH<=>O+H2O 3.570E+04 2.400 -2110.00
|
||||||
|
OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+C<=>H+CO 5.000E+13 .000 .00
|
||||||
|
OH+CH<=>H+HCO 3.000E+13 .000 .00
|
||||||
|
OH+CH2<=>H+CH2O 2.000E+13 .000 .00
|
||||||
|
OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00
|
||||||
|
OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00
|
||||||
|
OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00
|
||||||
|
LOW / 4.000E+36 -5.920 3140.00/
|
||||||
|
TROE/ .4120 195.0 5900.00 6394.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00
|
||||||
|
OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00
|
||||||
|
OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00
|
||||||
|
OH+CO<=>H+CO2 4.760E+07 1.228 70.00
|
||||||
|
OH+HCO<=>H2O+CO 5.000E+13 .000 .00
|
||||||
|
OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00
|
||||||
|
OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00
|
||||||
|
OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00
|
||||||
|
OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00
|
||||||
|
OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00
|
||||||
|
OH+C2H<=>H+HCCO 2.000E+13 .000 .00
|
||||||
|
OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00
|
||||||
|
OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00
|
||||||
|
OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00
|
||||||
|
OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00
|
||||||
|
OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00
|
||||||
|
OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00
|
||||||
|
OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00
|
||||||
|
OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00
|
||||||
|
2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00
|
||||||
|
DUPLICATE
|
||||||
|
2HO2<=>O2+H2O2 4.200E+14 .000 12000.00
|
||||||
|
DUPLICATE
|
||||||
|
HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00
|
||||||
|
HO2+CH3<=>O2+CH4 1.000E+12 .000 .00
|
||||||
|
HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00
|
||||||
|
HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00
|
||||||
|
HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00
|
||||||
|
C+O2<=>O+CO 5.800E+13 .000 576.00
|
||||||
|
C+CH2<=>H+C2H 5.000E+13 .000 .00
|
||||||
|
C+CH3<=>H+C2H2 5.000E+13 .000 .00
|
||||||
|
CH+O2<=>O+HCO 6.710E+13 .000 .00
|
||||||
|
CH+H2<=>H+CH2 1.080E+14 .000 3110.00
|
||||||
|
CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00
|
||||||
|
CH+CH2<=>H+C2H2 4.000E+13 .000 .00
|
||||||
|
CH+CH3<=>H+C2H3 3.000E+13 .000 .00
|
||||||
|
CH+CH4<=>H+C2H4 6.000E+13 .000 .00
|
||||||
|
CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00
|
||||||
|
LOW / 2.690E+28 -3.740 1936.00/
|
||||||
|
TROE/ .5757 237.00 1652.00 5069.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00
|
||||||
|
CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00
|
||||||
|
CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00
|
||||||
|
CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00
|
||||||
|
CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00
|
||||||
|
2CH2<=>H2+C2H2 1.600E+15 .000 11944.00
|
||||||
|
CH2+CH3<=>H+C2H4 4.000E+13 .000 .00
|
||||||
|
CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00
|
||||||
|
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00
|
||||||
|
LOW / 2.690E+33 -5.110 7095.00/
|
||||||
|
TROE/ .5907 275.00 1226.00 5185.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00
|
||||||
|
CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00
|
||||||
|
CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00
|
||||||
|
CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00
|
||||||
|
CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00
|
||||||
|
CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00
|
||||||
|
CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00
|
||||||
|
LOW / 1.880E+38 -6.360 5040.00/
|
||||||
|
TROE/ .6027 208.00 3922.00 10180.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00
|
||||||
|
CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00
|
||||||
|
CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00
|
||||||
|
CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00
|
||||||
|
CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00
|
||||||
|
CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00
|
||||||
|
CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00
|
||||||
|
CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00
|
||||||
|
CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00
|
||||||
|
CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00
|
||||||
|
2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00
|
||||||
|
LOW / 3.400E+41 -7.030 2762.00/
|
||||||
|
TROE/ .6190 73.20 1180.00 9999.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
2CH3<=>H+C2H5 6.840E+12 .100 10600.00
|
||||||
|
CH3+HCO<=>CH4+CO 2.648E+13 .000 .00
|
||||||
|
CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00
|
||||||
|
CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00
|
||||||
|
CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00
|
||||||
|
CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00
|
||||||
|
CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00
|
||||||
|
HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00
|
||||||
|
HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00
|
||||||
|
H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
|
||||||
|
HCO+O2<=>HO2+CO 13.45E+12 .000 400.00
|
||||||
|
CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00
|
||||||
|
CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00
|
||||||
|
C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00
|
||||||
|
C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00
|
||||||
|
C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00
|
||||||
|
C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00
|
||||||
|
LOW / 1.580E+51 -9.300 97800.00/
|
||||||
|
TROE/ .7345 180.00 1035.00 5417.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00
|
||||||
|
HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00
|
||||||
|
2HCCO<=>2CO+C2H2 1.000E+13 .000 .00
|
||||||
|
N+NO<=>N2+O 2.700E+13 .000 355.00
|
||||||
|
N+O2<=>NO+O 9.000E+09 1.000 6500.00
|
||||||
|
N+OH<=>NO+H 3.360E+13 .000 385.00
|
||||||
|
N2O+O<=>N2+O2 1.400E+12 .000 10810.00
|
||||||
|
N2O+O<=>2NO 2.900E+13 .000 23150.00
|
||||||
|
N2O+H<=>N2+OH 3.870E+14 .000 18880.00
|
||||||
|
N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00
|
||||||
|
N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00
|
||||||
|
LOW / 6.370E+14 .000 56640.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/
|
||||||
|
HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00
|
||||||
|
NO+O+M<=>NO2+M 1.060E+20 -1.410 .00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NO2+O<=>NO+O2 3.900E+12 .000 -240.00
|
||||||
|
NO2+H<=>NO+OH 1.320E+14 .000 360.00
|
||||||
|
NH+O<=>NO+H 4.000E+13 .000 .00
|
||||||
|
NH+H<=>N+H2 3.200E+13 .000 330.00
|
||||||
|
NH+OH<=>HNO+H 2.000E+13 .000 .00
|
||||||
|
NH+OH<=>N+H2O 2.000E+09 1.200 .00
|
||||||
|
NH+O2<=>HNO+O 4.610E+05 2.000 6500.00
|
||||||
|
NH+O2<=>NO+OH 1.280E+06 1.500 100.00
|
||||||
|
NH+N<=>N2+H 1.500E+13 .000 .00
|
||||||
|
NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00
|
||||||
|
NH+NO<=>N2+OH 2.160E+13 -.230 .00
|
||||||
|
NH+NO<=>N2O+H 3.650E+14 -.450 .00
|
||||||
|
NH2+O<=>OH+NH 3.000E+12 .000 .00
|
||||||
|
NH2+O<=>H+HNO 3.900E+13 .000 .00
|
||||||
|
NH2+H<=>NH+H2 4.000E+13 .000 3650.00
|
||||||
|
NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00
|
||||||
|
NNH<=>N2+H 3.300E+08 .000 .00
|
||||||
|
NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NNH+O2<=>HO2+N2 5.000E+12 .000 .00
|
||||||
|
NNH+O<=>OH+N2 2.500E+13 .000 .00
|
||||||
|
NNH+O<=>NH+NO 7.000E+13 .000 .00
|
||||||
|
NNH+H<=>H2+N2 5.000E+13 .000 .00
|
||||||
|
NNH+OH<=>H2O+N2 2.000E+13 .000 .00
|
||||||
|
NNH+CH3<=>CH4+N2 2.500E+13 .000 .00
|
||||||
|
H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HNO+O<=>NO+OH 2.500E+13 .000 .00
|
||||||
|
HNO+H<=>H2+NO 9.000E+11 .720 660.00
|
||||||
|
HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00
|
||||||
|
HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00
|
||||||
|
CN+O<=>CO+N 7.700E+13 .000 .00
|
||||||
|
CN+OH<=>NCO+H 4.000E+13 .000 .00
|
||||||
|
CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00
|
||||||
|
CN+O2<=>NCO+O 6.140E+12 .000 -440.00
|
||||||
|
CN+H2<=>HCN+H 2.950E+05 2.450 2240.00
|
||||||
|
NCO+O<=>NO+CO 2.350E+13 .000 .00
|
||||||
|
NCO+H<=>NH+CO 5.400E+13 .000 .00
|
||||||
|
NCO+OH<=>NO+H+CO 0.250E+13 .000 .00
|
||||||
|
NCO+N<=>N2+CO 2.000E+13 .000 .00
|
||||||
|
NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00
|
||||||
|
NCO+M<=>N+CO+M 3.100E+14 .000 54050.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00
|
||||||
|
NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00
|
||||||
|
HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HCN+O<=>NCO+H 2.030E+04 2.640 4980.00
|
||||||
|
HCN+O<=>NH+CO 5.070E+03 2.640 4980.00
|
||||||
|
HCN+O<=>CN+OH 3.910E+09 1.580 26600.00
|
||||||
|
HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00
|
||||||
|
HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00
|
||||||
|
HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00
|
||||||
|
H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00
|
||||||
|
LOW / 1.400E+26 -3.400 1900.00/
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H2CN+N<=>N2+CH2 6.000E+13 .000 400.00
|
||||||
|
C+N2<=>CN+N 6.300E+13 .000 46020.00
|
||||||
|
CH+N2<=>HCN+N 3.120E+09 0.880 20130.00
|
||||||
|
CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00
|
||||||
|
LOW / 1.300E+25 -3.160 740.00/
|
||||||
|
TROE/ .6670 235.00 2117.00 4536.00 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/
|
||||||
|
CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00
|
||||||
|
CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00
|
||||||
|
C+NO<=>CN+O 1.900E+13 .000 .00
|
||||||
|
C+NO<=>CO+N 2.900E+13 .000 .00
|
||||||
|
CH+NO<=>HCN+O 4.100E+13 .000 .00
|
||||||
|
CH+NO<=>H+NCO 1.620E+13 .000 .00
|
||||||
|
CH+NO<=>N+HCO 2.460E+13 .000 .00
|
||||||
|
CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
|
||||||
|
CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00
|
||||||
|
CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00
|
||||||
|
CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
|
||||||
|
CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00
|
||||||
|
CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00
|
||||||
|
CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00
|
||||||
|
CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00
|
||||||
|
HCNN+O<=>CO+H+N2 2.200E+13 .000 .00
|
||||||
|
HCNN+O<=>HCN+NO 2.000E+12 .000 .00
|
||||||
|
HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00
|
||||||
|
HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00
|
||||||
|
HCNN+H<=>CH2+N2 1.000E+14 .000 .00
|
||||||
|
HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00
|
||||||
|
HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00
|
||||||
|
HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00
|
||||||
|
HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00
|
||||||
|
HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00
|
||||||
|
HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00
|
||||||
|
HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00
|
||||||
|
HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00
|
||||||
|
HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00
|
||||||
|
HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00
|
||||||
|
HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00
|
||||||
|
HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00
|
||||||
|
CH3+N<=>H2CN+H 6.100E+14 -.310 290.00
|
||||||
|
CH3+N<=>HCN+H2 3.700E+12 .150 -90.00
|
||||||
|
NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00
|
||||||
|
NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00
|
||||||
|
NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00
|
||||||
|
NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00
|
||||||
|
CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00
|
||||||
|
NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00
|
||||||
|
N+CO2<=>NO+CO 3.000E+12 .000 11300.00
|
||||||
|
O+CH3=>H+H2+CO 3.370E+13 .000 .00
|
||||||
|
O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00
|
||||||
|
O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00
|
||||||
|
OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00
|
||||||
|
DUPLICATE
|
||||||
|
OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00
|
||||||
|
CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00
|
||||||
|
LOW/ 4.820E+25 -2.80 590.0 /
|
||||||
|
TROE/ .578 122.0 2535.0 9365.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
CH2+O2=>2H+CO2 5.800E+12 .000 1500.00
|
||||||
|
CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00
|
||||||
|
CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00
|
||||||
|
CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00
|
||||||
|
C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00
|
||||||
|
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00
|
||||||
|
O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00
|
||||||
|
O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00
|
||||||
|
O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00
|
||||||
|
H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00
|
||||||
|
H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00
|
||||||
|
OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00
|
||||||
|
HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00
|
||||||
|
CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00
|
||||||
|
H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00
|
||||||
|
LOW/ 1.012E+42 -7.63 3854.0/
|
||||||
|
TROE/ 0.465 201.0 1773.0 5333.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00
|
||||||
|
O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00
|
||||||
|
O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00
|
||||||
|
H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00
|
||||||
|
H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00
|
||||||
|
OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00
|
||||||
|
OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00
|
||||||
|
CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00
|
||||||
|
LOW/ 2.710E+74 -16.82 13065.0 /
|
||||||
|
TROE/ .1527 291.0 2742.0 7748.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00
|
||||||
|
H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00
|
||||||
|
OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00
|
||||||
|
C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00
|
||||||
|
CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00
|
||||||
|
CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00
|
||||||
|
LOW/ 3.00E+63 -14.6 18170./
|
||||||
|
TROE/ .1894 277.0 8748.0 7891.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00
|
||||||
|
H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00
|
||||||
|
LOW/ 4.420E+61 -13.545 11357.0/
|
||||||
|
TROE/ .315 369.0 3285.0 6667.0 /
|
||||||
|
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
|
||||||
|
H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00
|
||||||
|
OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
|
||||||
|
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
|
||||||
|
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
|
||||||
|
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
|
||||||
|
CH + O <=> HCO+ + E- 2.51E11 0.00 1.70E3
|
||||||
|
HCO+ + E- <=> CO + H 7.40E18 -0.68 0.00
|
||||||
|
HCO+ + H2O <=> H3O+ + CO 1.51E15 0.00 0.00
|
||||||
|
H3O+ + E- <=> H2O + H 2.29E18 -0.50 0.00
|
||||||
|
H3O+ + E- <=> OH + H + H 7.95E21 -1.37 0.00
|
||||||
|
H3O+ + E- <=> H2 + OH 1.25E19 -0.50 0.00
|
||||||
|
H3O+ + E- <=> O + H2 + H 6.00E17 -0.30 0.00
|
||||||
|
H3O+ + C <=> HCO+ + H2 6.02E12 0.00 0.00
|
||||||
|
HCO+ + CH2CO <=> C2H3O+ + CO 1.26E15 -0.05 0.00
|
||||||
|
HCO+ + CH3 <=> C2H3O+ + H 7.76E14 -0.01 0.00
|
||||||
|
C2H3O+ + E- <=> CH2CO + H 2.29E18 -0.50 0.00
|
||||||
|
H3O+ + CH2CO <=> C2H3O+ + H2O 1.20E15 0.00 0.00
|
||||||
|
C2H3O+ + E- <=> CO + CH3 2.40E17 -0.05 0.00
|
||||||
|
C2H3O+ + O <=> HCO+ + CH2O 2.00E14 0.00 0.00
|
||||||
|
HCO+ + CH3OH <=> CH5O+ + CO 8.71E14 -0.06 0.00
|
||||||
|
H3O+ + CH3OH <=> CH5O+ + H2O 1.51E15 0.00 0.00
|
||||||
|
CH5O+ + E- <=> CH3OH + H 2.40E17 -0.05 0.00
|
||||||
|
CH5O+ + CH2CO <=> C2H3O+ + CH3OH 1.49E15 -0.08 -83.652
|
||||||
|
O2- + H2 <=> H2O2 + E- 6.02E14 0.00 0.00
|
||||||
|
O2- + H <=> HO2 + E- 7.23E14 0.00 0.00
|
||||||
|
O2- + OH <=> OH- + O2 6.02E13 0.00 0.00
|
||||||
|
O2- + H <=> OH- + O 1.08E15 0.00 0.00
|
||||||
|
OH- + O <=> HO2 + E- 1.20E14 0.00 0.00
|
||||||
|
OH- + H <=> H2O + E- 1.08E15 0.00 0.00
|
||||||
|
OH- + C <=> HCO + E- 3.00E14 0.00 0.00
|
||||||
|
OH- + CH <=> CH2O + E- 3.00E14 0.00 0.00
|
||||||
|
OH- + CH3 <=> CH3OH + E- 6.02E14 0.00 0.00
|
||||||
|
CO3- + H <=> OH- + CO2 1.02E14 0.00 0.00
|
||||||
|
CO3- + O <=> O2- + CO2 4.60E13 0.00 0.00
|
||||||
|
CHO2- + H <=> CO2 + H2 + E- 1.16E14 0.00 0.00
|
||||||
|
OH- + HCO <=> CHO2- + H 2.96E15 -0.14 -105.16
|
||||||
|
O- + C <=> CO + E- 3.01E14 0.00 0.00
|
||||||
|
O- + H2 <=> OH- + H 1.99E13 0.00 0.00
|
||||||
|
O- + CH4 <=> OH- + CH3 6.02E13 0.00 0.00
|
||||||
|
O- + H2O <=> OH- + OH 8.43E14 0.00 0.00
|
||||||
|
O- + CH2O <=> OH- + HCO 5.60E14 0.00 0.00
|
||||||
|
O- + CH2O <=> CHO2- + H 1.31E15 0.00 0.00
|
||||||
|
O- + C2H6 <=> C2H5 + OH- 6.13E15 -0.50 0.00
|
||||||
|
O- + H <=> OH + E- 3.01E14 0.00 0.00
|
||||||
|
O- + H2 <=> H2O + E- 4.22E14 0.00 0.00
|
||||||
|
O- + CH <=> HCO + E- 3.01E14 0.00 0.00
|
||||||
|
O- + CH2 <=> CH2O + E- 3.01E14 0.00 0.00
|
||||||
|
O- + CO <=> CO2 + E- 3.91E14 0.00 0.00
|
||||||
|
O- + O <=> O2 + E- 8.43E13 0.00 0.00
|
||||||
|
O- + C2H2 <=> CH2CO + E- 7.23E14 0.00 0.00
|
||||||
|
O- + H2O <=> H2O2 + E- 3.61E11 0.00 0.00
|
||||||
|
O2- + O <=> O- + O2 1.99E14 0.00 0.00
|
||||||
|
O2- + C2H3O+ <=> O2 + CH3CO 2.09E18 -0.50 0.00
|
||||||
|
O2- + C2H3O+ <=> O2 + CH2CO + H 1.00E18 0.00 0.00
|
||||||
|
O2- + CH5O+ <=> O2 + CH3 + H2O 1.00E18 0.00 0.00
|
||||||
|
O- + C2H3O+ <=> O + CH3CO 2.09E18 -0.50 0.00
|
||||||
|
O- + C2H3O+ <=> O + CH2CO + H 1.00E18 0.00 0.00
|
||||||
|
O- + C2H3O+ <=> O + CH2CHO 1.00E18 0.00 0.00
|
||||||
|
O- + CH5O+ <=> O + CH3 + H2O 1.00E18 0.00 0.00
|
||||||
|
CHO3- + C2H3O+ <=> CH3CO + CO2 + OH 2.00E18 0.00 0.00
|
||||||
|
CHO3- + CH5O+ <=> CH3OH + H2O + CO2 2.00E18 0.00 0.00
|
||||||
|
O2 + E- + O <=> O2- + O 3.63E16 0.00 0.00
|
||||||
|
O2 + E- + O2 <=> O2- + O2 1.52E21 -1.00 1.193E3
|
||||||
|
O2 + E- + H2O <=> O2- + H2O 5.08E18 0.00 0.00
|
||||||
|
O2 + E- + N2 <=> O2- + N2 3.59E21 -2.00 138.52
|
||||||
|
E- + OH + M <=> OH- + M 1.09E17 0.00 0.00
|
||||||
|
H2/ 1.00/ H2O/ 6.50/ O2/ 0.40/ N2/ 0.40/ CO/ 0.75/ CO2/ 1.50/ CH4/ 3.00/
|
||||||
|
OH- + CO2 + O2 <=> CHO3- + O2 2.76E20 0.00 0.00
|
||||||
|
OH- + CO2 + H2O <=> CHO3- + H2O 1.10E21 0.00 0.00
|
||||||
|
E- + O + O2 <=> O- + O2 3.63E16 0.00 0.00
|
||||||
|
E- + O + O <=> O- + O 3.02E17 0.00 0.00
|
||||||
|
O- + CO2 + O2 <=> CO3- + O2 1.12E20 0.00 0.00
|
||||||
|
END
|
||||||
6681
constant/prager/grimech30.foam
Normal file
6681
constant/prager/grimech30.foam
Normal file
File diff suppressed because it is too large
Load diff
271
constant/prager/readme30.dat
Normal file
271
constant/prager/readme30.dat
Normal file
|
|
@ -0,0 +1,271 @@
|
||||||
|
The information in this document can also be accessed on the World Wide Web
|
||||||
|
at http://www.me.berkeley.edu/gri_mech/
|
||||||
|
|
||||||
|
or through the Gas Research Institute GRINet home page at
|
||||||
|
http://www.gri.org
|
||||||
|
point to the 'Basic Research' button, and then to 'GRI-Mech'
|
||||||
|
|
||||||
|
At this Web location you can also view results of validation tests, directly
|
||||||
|
load the GRI_Mech files, and check on any late-breaking news available.
|
||||||
|
|
||||||
|
Files in this directory:
|
||||||
|
|
||||||
|
README30.DAT This file.
|
||||||
|
|
||||||
|
GRIMECH30.DAT A reaction mechanism and rate coefficient file, in Chemkin
|
||||||
|
format, describing 276 reactions of 49 species. It includes
|
||||||
|
reactions of nitrogen-containing species relevant to the NOx
|
||||||
|
chemistry of natural gas combustion and reburning.
|
||||||
|
A corrected version of the mechanism was posted 11/4/95.
|
||||||
|
|
||||||
|
THERMO30.DAT A thermochemical data file to be used with GRIMECH21.DAT,
|
||||||
|
as sets of "NASA polynomial" coefficients.
|
||||||
|
|
||||||
|
TRANSPORT.DAT A file containing the parameters needed for calculating
|
||||||
|
transport coefficients to be used in the Sandia flame code.
|
||||||
|
|
||||||
|
BUGFIX.DAT A file containing information on bugs found in using GRI-Mech
|
||||||
|
in various computer codes.
|
||||||
|
|
||||||
|
|
||||||
|
The files in this directory are products of computational and experimental
|
||||||
|
research sponsored by the Gas Research Institute.
|
||||||
|
The research was carried out at Stanford University, The University of
|
||||||
|
California, Berkeley, The University of Texas at Austin, and SRI International.
|
||||||
|
|
||||||
|
GRI-Mech is an optimized (see below) detailed chemical reaction mechanism
|
||||||
|
capable of the best representation of natural gas flames, ignition, and NOx
|
||||||
|
formation and reburning in natural gas combustion that we are able to
|
||||||
|
provide as of the date at the head of this file.
|
||||||
|
|
||||||
|
In order to use the input files directly you need the Sandia National
|
||||||
|
Laboratory "Chemkin-II" programs. (See discussion below.) Ignition and flow
|
||||||
|
reactor profiles and well-stirred reactor outputs calculated with this mechanism
|
||||||
|
and thermochemical data should be independent of the program used to compute
|
||||||
|
them; noticeable small differences in flame profiles should be expected if you
|
||||||
|
use a flame code other than Premix, however, because the transport calculation,
|
||||||
|
the numerical method of solving the partial differential equations, and so on,
|
||||||
|
differ from program to program.
|
||||||
|
|
||||||
|
Before telling you more we are obliged to say:
|
||||||
|
|
||||||
|
******************* GRI DISCLAIMER ********************
|
||||||
|
|
||||||
|
LEGAL NOTICE These files, both the ones intended for use
|
||||||
|
|
||||||
|
as computer input as well as those comprising documentation,
|
||||||
|
|
||||||
|
were prepared by Stanford University, SRI International,
|
||||||
|
|
||||||
|
The University of California, Berkeley, and The University of
|
||||||
|
|
||||||
|
Texas at Austin as a result of research sponsored by the
|
||||||
|
|
||||||
|
Gas Research Institute (GRI).
|
||||||
|
|
||||||
|
|
||||||
|
Neither GRI, members of GRI, nor any person acting on behalf of
|
||||||
|
|
||||||
|
either:
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
a. Makes any warranty or representation, express or implied,
|
||||||
|
|
||||||
|
with respect to the accuracy, completeness, or usefulness
|
||||||
|
|
||||||
|
of the information contained in these files, or that the use
|
||||||
|
|
||||||
|
of any data, method, or process disclosed in these files
|
||||||
|
|
||||||
|
may not infringe privately owned rights; or
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
b. Assumes any liability with respect to the use of, or for
|
||||||
|
|
||||||
|
damages resulting from the use of, any information,
|
||||||
|
|
||||||
|
data, method or process disclosed in these files.
|
||||||
|
|
||||||
|
************************************************************
|
||||||
|
|
||||||
|
Now that you have read our disclaimer, here is what you can find in
|
||||||
|
this README file:
|
||||||
|
|
||||||
|
1. A description of the version 3.0 GRI-Mech release files.
|
||||||
|
|
||||||
|
2. A short summary of what we can tell you about its performance.
|
||||||
|
Much more detail is available on the Web page.
|
||||||
|
|
||||||
|
3. A request for feedback on your experience with it.
|
||||||
|
|
||||||
|
4. How to get in touch with us.
|
||||||
|
|
||||||
|
5. Some cautionary notes.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
1. WHAT IS GRI-Mech 3.0?
|
||||||
|
|
||||||
|
What follows is a brief overview of the GRI-Mech 3.0 mechanism.
|
||||||
|
|
||||||
|
GRI-Mech 3.0 is a compilation of 325 elementary chemical reactions and
|
||||||
|
associated rate coefficient expressions and thermochemical parameters for
|
||||||
|
the 53 species involved in them.
|
||||||
|
|
||||||
|
It differs from the version 2.11 mechanism that it succeeds in that we
|
||||||
|
have updated the kinetics and targets, and have also expanded the chemistry.
|
||||||
|
New formaldehyde intermediate oxidation targets, prompt NO
|
||||||
|
targets and reburn targets are added. The kinetics now includes a
|
||||||
|
better description of the oxidation products of C2 intermediates, and
|
||||||
|
a shortened submechanism for propane oxidation as a minor natural gas
|
||||||
|
constituent representing the higher molecular weight components was
|
||||||
|
added.
|
||||||
|
If you have the Chemkin programs, all you need to do is substitute the
|
||||||
|
GRI-Mech 3.0 input files for whatever files you have working with Chemkin
|
||||||
|
before(including versions 1.2 or 2.11) and you will be ready to go.
|
||||||
|
|
||||||
|
2. VERSION 3.0 PERFORMANCE THAT WE KNOW ABOUT
|
||||||
|
|
||||||
|
We test the performance of GRI-Mech extensively. Details are shown on
|
||||||
|
the Web page http://www.me.berkeley.edu/gri_mech/. The lengthy list is
|
||||||
|
not repeated here.
|
||||||
|
The performance of version 3.0 is generally improved over version 2.11.
|
||||||
|
The major results of the new mechanism optimization are:
|
||||||
|
1. Deviations from target values are generally less than previously.
|
||||||
|
2. Similar values for the key rates CH3+H, CH3+OH, & CH3+O2 were found.
|
||||||
|
3. Adding CH2O targets required no changes to our new values for CH2O+M or H.
|
||||||
|
4. Only HCN thermodynamics is sensitive. JANAF value was changed.
|
||||||
|
5. An improved prompt NO target increases the CH + N2 rate constant.
|
||||||
|
6. New lower experimental flame speeds remain overpredicted.
|
||||||
|
|
||||||
|
A very limited subset of propane chemistry was added to version 3.0,
|
||||||
|
14 reactions and 2 species. The sole purpose of this addition and the
|
||||||
|
few propane shock tube ignition delay targets is to represent the
|
||||||
|
minority higher molecular weight components of natural gas. It is not
|
||||||
|
intended to model propane combustion.
|
||||||
|
|
||||||
|
The sparseness of nitrogen targets for NO formation and reburn, noted
|
||||||
|
in version 2.11, remains a problem - although several new targets have
|
||||||
|
been incorporated into version 3.0. An addendum optimization is being
|
||||||
|
prepared to add deNOx kinetics to the mechanism (version 3.1).
|
||||||
|
|
||||||
|
3. PLEASE TELL US WHAT YOU LEARN, AND ABOUT YOUR PROBLEMS
|
||||||
|
|
||||||
|
While the authors are continuing to expand their understanding of how
|
||||||
|
GRI-Mech works, it is only natural that others will see things that should be
|
||||||
|
done with quite different perspectives. We would very much like to hear
|
||||||
|
from you.
|
||||||
|
|
||||||
|
We want to hear about your experiences with GRI-Mech, both successes and
|
||||||
|
failures. It will help us more in our development work, and consequently all
|
||||||
|
users of our later releases, to hear about failures. We welcome suggestions of
|
||||||
|
any kind. Please be as specific as you can in telling us about your results
|
||||||
|
and your problems. We will be happy to include the results of your "validation
|
||||||
|
runs", with appropriate citation to you, in our printed materials.
|
||||||
|
|
||||||
|
We are especially interested in maintaining a list of users, so that we can
|
||||||
|
quickly communicate changes, problems, and updates.
|
||||||
|
|
||||||
|
Since our ftp daemon does not record actual usernames, we request that those
|
||||||
|
who are considering use of the mechanism send us their e-mail addresses.
|
||||||
|
Please address them to SMITH@MPLVAX.SRI.COM.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
4. HOW TO CONTACT THE AUTHORS
|
||||||
|
|
||||||
|
We can be reached at any of the addresses given below.
|
||||||
|
|
||||||
|
Bob Serauskas at GRI is the Program Manager of this project. If you have an
|
||||||
|
official question, he is the person to contact. Bob's phone number is
|
||||||
|
312-399-8208, his mailing address is c/o Gas Research Institute, 8600 West Bryn
|
||||||
|
Mawr Avenue, Chicago, Illinois 60631-3562, his Internet address is
|
||||||
|
rserausk@gri.org, and his fax number is 312-399-8170.
|
||||||
|
|
||||||
|
For scientific questions please contact Greg Smith or one of the other authors
|
||||||
|
listed below:
|
||||||
|
|
||||||
|
University of California, Berkeley:
|
||||||
|
|
||||||
|
Michael Frenklach (myf@euler.berkeley.edu)
|
||||||
|
|
||||||
|
Nigel Moriarty (mgold@euler.berkeley.edu)
|
||||||
|
|
||||||
|
Stanford University:
|
||||||
|
|
||||||
|
Tom Bowman (bowman@navier.stanford.edu)
|
||||||
|
|
||||||
|
SRI International:
|
||||||
|
|
||||||
|
Greg Smith (smith@mplvax.sri.com)
|
||||||
|
|
||||||
|
University of Texas at Austin:
|
||||||
|
|
||||||
|
Bill Gardiner (bill@lioness.cm.utexas.edu)
|
||||||
|
|
||||||
|
To cite GRI-Mech, please refer to our World Wide Web location
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
5. SOME CAUTIONARY NOTES
|
||||||
|
|
||||||
|
First we want to warn you about several general aspects of GRI-Mech.
|
||||||
|
|
||||||
|
a. PLEASE DO NOT MAKE ANY SUBSTITUTIONS!
|
||||||
|
|
||||||
|
Or if you MUST so, be very careful. GRI-Mech has been optimized as a whole,
|
||||||
|
and should be used just as you receive it if you want to duplicate its ability
|
||||||
|
to model natural gas combustion and NO formation and removal.
|
||||||
|
|
||||||
|
You likely will not surpass the performance we obtained for natural gas
|
||||||
|
combustion and NO formation and removal by the independent adjustment of any
|
||||||
|
"sensitive" reaction rate parameters.
|
||||||
|
|
||||||
|
Any substitution of "better" rate coefficient expressions or removal of
|
||||||
|
species or reactions may lead to your getting significantly deteriorated
|
||||||
|
performance of the mechanism when tested against the whole spectrum of natural
|
||||||
|
gas combustion and NO data.
|
||||||
|
|
||||||
|
We recognize that GRI-Mech users are human and will adjust rate coefficients or
|
||||||
|
make major changes for specific purposes, such as doing sensitivity analyses.
|
||||||
|
When doing this please keep in mind that we do not claim that GRI-Mech is
|
||||||
|
suitable as a starting point for mechanism development by patchwork means.
|
||||||
|
We cannot predict what the consequences may be.
|
||||||
|
|
||||||
|
b. NUMBERS OF SPECIES AND REACTIONS.
|
||||||
|
|
||||||
|
The list of reactions and species in GRI-Mech 3.0 contains entries that are
|
||||||
|
"unimportant" for natural gas combustion and NO formation and removal
|
||||||
|
for the conditions investigated to date.
|
||||||
|
|
||||||
|
There are several reasons why we have them there. One is that there are special
|
||||||
|
purposes (like models of flame radiation or pollutant emissions) where
|
||||||
|
elementary reactions that are otherwise negligible become important, and we
|
||||||
|
want to have these reactions on hand for such occasions. A second reason is
|
||||||
|
that the combustion of some other fuels (methanol, acetylene, ...) can be
|
||||||
|
modeled using GRI-Mech as a subset, with the knowledge that the part of the
|
||||||
|
mechanism relevant to natural gas has been optimized in the manner described
|
||||||
|
in the documentation for GRI-Mech 3.0. [We have not looked into the performance
|
||||||
|
of the GRI-Mech for any fuels except methane, ethane, hydrogen and carbon
|
||||||
|
monoxide.]
|
||||||
|
|
||||||
|
There are techniques for reducing reaction and species lists that you may want
|
||||||
|
to use yourself on GRI-Mech 3.0; please see the relevant comments in the
|
||||||
|
documentation. Reduction methods have been applied to version 1.2.
|
||||||
|
|
||||||
|
c. Back reactions. We consider all reactions to be reversible, even though
|
||||||
|
it is clear on thermochemical grounds that negligible reverse flux will
|
||||||
|
occur in many reactions. If your modeling program requires explicit
|
||||||
|
inclusion of reverse reactions, GRI-Mech 3.0, as presented in this directory,
|
||||||
|
will require additional calculations to find out which of them are really
|
||||||
|
needed.
|
||||||
|
|
||||||
|
d. Computer time. The numerous species and reactions in GRI-Mech, some of which
|
||||||
|
really do not need to be included for modeling natural gas combustion and NO
|
||||||
|
formation and removal, increase the demand on computer resources for doing the
|
||||||
|
chemical part of the model by a large factor. We accept this in order to avoid
|
||||||
|
coping with the numerous problems that arise in streamlining such
|
||||||
|
computations. Computer time has not been a problem for us even when using
|
||||||
|
GRI-Mech on small workstations and fast PCs.
|
||||||
266
constant/prager/thermo30.dat
Normal file
266
constant/prager/thermo30.dat
Normal file
|
|
@ -0,0 +1,266 @@
|
||||||
|
THERMO ALL
|
||||||
|
300.000 1000.000 5000.000
|
||||||
|
! GRI-Mech Version 3.0 Thermodynamics released 7/30/99
|
||||||
|
! NASA Polynomial format for CHEMKIN-II
|
||||||
|
! see README file for disclaimer
|
||||||
|
O L 1/90O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
|
||||||
|
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
|
||||||
|
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
|
||||||
|
O2 TPIS89O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
|
||||||
|
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
|
||||||
|
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
|
||||||
|
H L 7/88H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
|
||||||
|
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
|
||||||
|
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
|
||||||
|
H2 TPIS78H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
|
||||||
|
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
|
||||||
|
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
|
||||||
|
OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
|
||||||
|
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
|
||||||
|
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
|
||||||
|
H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
|
||||||
|
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
|
||||||
|
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
|
||||||
|
HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
|
||||||
|
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
|
||||||
|
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
|
||||||
|
H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
|
||||||
|
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
|
||||||
|
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
|
||||||
|
C L11/88C 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
|
||||||
|
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
|
||||||
|
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
|
||||||
|
CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
|
||||||
|
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
|
||||||
|
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
|
||||||
|
CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
|
||||||
|
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
|
||||||
|
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
|
||||||
|
CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
|
||||||
|
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
|
||||||
|
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
|
||||||
|
CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1
|
||||||
|
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
|
||||||
|
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
|
||||||
|
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
|
||||||
|
CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1
|
||||||
|
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
|
||||||
|
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
|
||||||
|
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
|
||||||
|
CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
|
||||||
|
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
|
||||||
|
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
|
||||||
|
CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1
|
||||||
|
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
|
||||||
|
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
|
||||||
|
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
|
||||||
|
HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
|
||||||
|
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
|
||||||
|
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
|
||||||
|
CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
|
||||||
|
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
|
||||||
|
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
|
||||||
|
CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
|
||||||
|
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
|
||||||
|
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
|
||||||
|
CH3O 121686C 1H 3O 1 G 300.00 3000.00 1000.000 1
|
||||||
|
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
|
||||||
|
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
|
||||||
|
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
|
||||||
|
CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
|
||||||
|
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
|
||||||
|
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
|
||||||
|
C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1
|
||||||
|
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
|
||||||
|
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
|
||||||
|
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
|
||||||
|
C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1
|
||||||
|
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
|
||||||
|
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
|
||||||
|
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
|
||||||
|
C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1
|
||||||
|
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
|
||||||
|
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
|
||||||
|
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
|
||||||
|
C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1
|
||||||
|
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
|
||||||
|
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
|
||||||
|
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
|
||||||
|
C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1
|
||||||
|
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
|
||||||
|
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
|
||||||
|
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
|
||||||
|
C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1
|
||||||
|
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
|
||||||
|
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
|
||||||
|
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
|
||||||
|
CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1
|
||||||
|
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
|
||||||
|
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
|
||||||
|
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
|
||||||
|
HCCO SRIC91H 1C 2O 1 G 300.00 4000.00 1000.000 1
|
||||||
|
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
|
||||||
|
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
|
||||||
|
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
|
||||||
|
HCCOH SRI91C 2O 1H 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
|
||||||
|
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
|
||||||
|
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
|
||||||
|
H2CN 41687H 2C 1N 1 G 300.00 4000.000 1000.000 1
|
||||||
|
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
|
||||||
|
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
|
||||||
|
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
|
||||||
|
HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
|
||||||
|
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
|
||||||
|
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
|
||||||
|
HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
|
||||||
|
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
|
||||||
|
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
|
||||||
|
N L 6/88N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
|
||||||
|
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
|
||||||
|
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
|
||||||
|
NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
|
||||||
|
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
|
||||||
|
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
|
||||||
|
N2O L 7/88N 2O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
|
||||||
|
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
|
||||||
|
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
|
||||||
|
NH And94 N 1H 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
|
||||||
|
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
|
||||||
|
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
|
||||||
|
NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1
|
||||||
|
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
|
||||||
|
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
|
||||||
|
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
|
||||||
|
NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1
|
||||||
|
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
|
||||||
|
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
|
||||||
|
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
|
||||||
|
NO RUS 78N 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
|
||||||
|
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
|
||||||
|
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
|
||||||
|
NO2 L 7/88N 1O 2 G 200.000 6000.000 1000.000 1
|
||||||
|
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
|
||||||
|
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
|
||||||
|
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
|
||||||
|
HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1
|
||||||
|
6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2
|
||||||
|
1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3
|
||||||
|
4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4
|
||||||
|
HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1
|
||||||
|
5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2
|
||||||
|
-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3
|
||||||
|
5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4
|
||||||
|
HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1
|
||||||
|
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
|
||||||
|
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
|
||||||
|
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
|
||||||
|
NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
|
||||||
|
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
|
||||||
|
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
|
||||||
|
CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
|
||||||
|
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
|
||||||
|
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
|
||||||
|
HCNN SRI/94C 1N 2H 1 G 300.000 5000.000 1000.000 1
|
||||||
|
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
|
||||||
|
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
|
||||||
|
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4
|
||||||
|
N2 121286N 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
|
||||||
|
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
|
||||||
|
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
|
||||||
|
AR 120186AR 1 G 300.000 5000.000 1000.000 1
|
||||||
|
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
|
||||||
|
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
|
||||||
|
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
|
||||||
|
C3H8 L 4/85C 3H 8 G 300.000 5000.000 1000.000 1
|
||||||
|
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
|
||||||
|
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
|
||||||
|
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
|
||||||
|
C3H7 L 9/84C 3H 7 G 300.000 5000.000 1000.000 1
|
||||||
|
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
|
||||||
|
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
|
||||||
|
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
|
||||||
|
CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1
|
||||||
|
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
|
||||||
|
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
|
||||||
|
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4
|
||||||
|
CH2CHO SAND86O 1H 3C 2 G 300.000 5000.000 1000.000 1
|
||||||
|
0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2
|
||||||
|
0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3
|
||||||
|
-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4
|
||||||
|
E- SAND86E 1 G 200.000 6000.000 1000.000 1
|
||||||
|
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
|
||||||
|
-7.45375000E+02-1.17246902E+01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
|
||||||
|
0.00000000E+00 0.00000000E+00-7.45375000E+02-1.17246902E+01 4
|
||||||
|
HCO+ SAND86O 1H 1C 1E -1G 300.000 5000.000 1000.000 1
|
||||||
|
2.47397360E+00 8.67155900E-03-1.00315000E-05 6.71705270E-09-1.78726740E-12 2
|
||||||
|
9.91466080E+04 8.17571187E+00 3.74118800E+00 3.34415170E-03-1.23971210E-06 3
|
||||||
|
2.11893880E-10-1.37041500E-14 9.88840780E+04 2.07861357E+00 4
|
||||||
|
H3O+ SAND86O 1H 3E -1 G 298.150 6000.000 1000.000 1
|
||||||
|
3.79295270E+00-9.10854000E-04 1.16363549E-05-1.21364887E-08 4.26159663E-12 2
|
||||||
|
7.07512401E+04 1.47156856E+00 2.49647716E+00 5.72844920E-03-1.83953281E-06 3
|
||||||
|
2.73577439E-10-1.54093985E-14 7.09729113E+04 7.45850779E+00 4
|
||||||
|
C2H3O+ C 2H 3O 1E -1G 200.000 6000.000 1000.00 1
|
||||||
|
0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2
|
||||||
|
0.76901865E+05-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3
|
||||||
|
-0.39247565E-07 0.15296869E-10 0.77864832E+05 0.78617682E+01 4
|
||||||
|
CH5O+ C 1H 5O 1E -1G 0300.00 5000.00 1000.00 1
|
||||||
|
0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12 2
|
||||||
|
0.68531037E+05 0.02378195E+02 0.02660115E+02 0.07341508E-01 0.07170050E-04 3
|
||||||
|
-0.08793194E-07 0.02390570E-10 0.69335467E+05 0.11232631E+02 4
|
||||||
|
O2- O 2E 1 G 298.15 6000.00 2008.71 1
|
||||||
|
0.42592867E+01 0.22468072E-03-0.51397955E-07 0.73545978E-11-0.38558652E-15 2
|
||||||
|
-0.72426252E+04 0.47599697E+00 0.31021718E+01 0.27980875E-02-0.22651126E-05 3
|
||||||
|
0.86916517E-09-0.12721884E-12-0.68074793E+04 0.67609020E+01 4
|
||||||
|
OH- L 3/93O 1H 1E 1 G 298.150 6000.00 1000. 1
|
||||||
|
2.83405701E+00 1.07058023E-03-2.62459398E-07 3.08376435E-11-1.31383862E-15 2
|
||||||
|
-1.80186974E+04 4.49464762E+00 3.43279956E+00 6.19656310E-04-1.89930992E-06 3
|
||||||
|
2.37365946E-09-8.55103755E-13-1.82613086E+04 1.06053670E+00 4
|
||||||
|
CO3- C 1O 3E 1 G 150.00 3500.00 339.08 1
|
||||||
|
0.94085556E+00 0.19045372E-01-0.17014037E-04 0.70874622E-08-0.11350500E-11 2
|
||||||
|
-0.75559146E+05 0.19220308E+02 0.49033350E+01-0.16993906E-01 0.10239114E-03 3
|
||||||
|
-0.16353731E-06 0.88205784E-10-0.75898841E+05 0.34119054E+01 4
|
||||||
|
CHO2- Formyloxy T01/07C 1.H 1.O 2.E 1.G 298.150 6000.000 1000. 1
|
||||||
|
4.64053354E+00 5.14243825E-03-1.93660556E-06 3.22416463E-10-1.97122674E-14 2
|
||||||
|
-5.87433109E+04 6.51021976E-01 3.48845650E+00-2.91890924E-04 2.01968637E-05 3
|
||||||
|
-2.37910014E-08 8.54664245E-12-5.79368089E+04 8.87310001E+00 4
|
||||||
|
O- RUS 89O 1E 1 G 298.150 6000.00 1000. 1
|
||||||
|
2.54474868E+00-4.66695419E-05 1.84912310E-08-3.18159131E-12 1.98962894E-16 2
|
||||||
|
1.14822713E+04 4.52131018E+00 2.90805921E+00-1.69804907E-03 2.98069956E-06 3
|
||||||
|
-2.43835127E-09 7.61229313E-13 1.14138341E+04 2.80339097E+00 4
|
||||||
|
CH3CO C 2H 3O 1 G 200.000 6000.00 1000.00 1
|
||||||
|
0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2
|
||||||
|
-0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3
|
||||||
|
-0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01 4
|
||||||
|
CHO3- H 1C 1O 3E 1G 150.00 3500.50 244.14 1
|
||||||
|
0.85898553E+00 0.22417430E-01-0.19057265E-04 0.79286650E-08-0.13068742E-11 2
|
||||||
|
-0.90747270E+05 0.20231833E+02 0.88717739E+01-0.10001250E+00 0.73793575E-03 3
|
||||||
|
-0.22314617E-05 0.26289221E-08-0.91194014E+05-0.79640994E+01 4
|
||||||
|
END
|
||||||
1430
constant/prager/thermo30.foam
Normal file
1430
constant/prager/thermo30.foam
Normal file
File diff suppressed because it is too large
Load diff
121
constant/prager/transport.dat
Normal file
121
constant/prager/transport.dat
Normal file
|
|
@ -0,0 +1,121 @@
|
||||||
|
AR 0 136.500 3.330 0.000 0.000 0.000
|
||||||
|
C 0 71.400 3.298 0.000 0.000 0.000 ! *
|
||||||
|
C2 1 97.530 3.621 0.000 1.760 4.000
|
||||||
|
C2O 1 232.400 3.828 0.000 0.000 1.000 ! *
|
||||||
|
CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
C2H 1 209.000 4.100 0.000 0.000 2.500
|
||||||
|
C2H2 1 209.000 4.100 0.000 0.000 2.500
|
||||||
|
C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
|
||||||
|
C2H3 2 209.000 4.100 0.000 0.000 1.000 ! *
|
||||||
|
C2H4 2 280.800 3.971 0.000 0.000 1.500
|
||||||
|
C2H5 2 252.300 4.302 0.000 0.000 1.500
|
||||||
|
C2H6 2 252.300 4.302 0.000 0.000 1.500
|
||||||
|
C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS
|
||||||
|
C3H2 2 209.000 4.100 0.000 0.000 1.000 ! *
|
||||||
|
C3H4 1 252.000 4.760 0.000 0.000 1.000
|
||||||
|
C3H6 2 266.800 4.982 0.000 0.000 1.000
|
||||||
|
C3H7 2 266.800 4.982 0.000 0.000 1.000
|
||||||
|
C4H6 2 357.000 5.180 0.000 0.000 1.000
|
||||||
|
I*C3H7 2 266.800 4.982 0.000 0.000 1.000
|
||||||
|
N*C3H7 2 266.800 4.982 0.000 0.000 1.000
|
||||||
|
C3H8 2 266.800 4.982 0.000 0.000 1.000
|
||||||
|
C4H 1 357.000 5.180 0.000 0.000 1.000
|
||||||
|
C4H2 1 357.000 5.180 0.000 0.000 1.000
|
||||||
|
C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! *
|
||||||
|
C4H8 2 357.000 5.176 0.000 0.000 1.000
|
||||||
|
C4H9 2 357.000 5.176 0.000 0.000 1.000
|
||||||
|
I*C4H9 2 357.000 5.176 0.000 0.000 1.000
|
||||||
|
C5H2 1 357.000 5.180 0.000 0.000 1.000
|
||||||
|
C5H3 1 357.000 5.180 0.000 0.000 1.000
|
||||||
|
C6H2 1 357.000 5.180 0.000 0.000 1.000
|
||||||
|
C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM
|
||||||
|
C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM
|
||||||
|
C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! JAM
|
||||||
|
C6H6 2 412.300 5.349 0.000 0.000 1.000 ! SVE
|
||||||
|
C6H7 2 412.300 5.349 0.000 0.000 1.000 ! JAM
|
||||||
|
CH 1 80.000 2.750 0.000 0.000 0.000
|
||||||
|
CH2 1 144.000 3.800 0.000 0.000 0.000
|
||||||
|
CH2(S) 1 144.000 3.800 0.000 0.000 0.000
|
||||||
|
CH2* 1 144.000 3.800 0.000 0.000 0.000
|
||||||
|
CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM
|
||||||
|
CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH2CO 2 436.000 3.970 0.000 0.000 2.000
|
||||||
|
CH2O 2 498.000 3.590 0.000 0.000 2.000
|
||||||
|
CH2OH 2 417.000 3.690 1.700 0.000 2.000
|
||||||
|
CH3 1 144.000 3.800 0.000 0.000 0.000
|
||||||
|
CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CHCH 2 260.000 4.850 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
CH3CHO 2 436.000 3.970 0.000 0.000 2.000
|
||||||
|
CH2CHO 2 436.000 3.970 0.000 0.000 2.000
|
||||||
|
CH3CO 2 436.000 3.970 0.000 0.000 2.000
|
||||||
|
CH3O 2 417.000 3.690 1.700 0.000 2.000
|
||||||
|
CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE
|
||||||
|
CH4 2 141.400 3.746 0.000 2.600 13.000
|
||||||
|
CH4O 2 417.000 3.690 1.700 0.000 2.000
|
||||||
|
CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS
|
||||||
|
CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
CO 1 98.100 3.650 0.000 1.950 1.800
|
||||||
|
CO2 1 244.000 3.763 0.000 2.650 2.100
|
||||||
|
H 0 145.000 2.050 0.000 0.000 0.000
|
||||||
|
H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
H2 1 38.000 2.920 0.000 0.790 280.000
|
||||||
|
H2CCCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM
|
||||||
|
H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm
|
||||||
|
H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM
|
||||||
|
H2O 2 572.400 2.605 1.844 0.000 4.000
|
||||||
|
H2O2 2 107.400 3.458 0.000 0.000 3.800
|
||||||
|
HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS
|
||||||
|
HCCHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM
|
||||||
|
HCCO 2 150.000 2.500 0.000 0.000 1.000 ! *
|
||||||
|
HCNN 2 150.000 2.500 0.000 0.000 1.000 ! *
|
||||||
|
HCCOH 2 436.000 3.970 0.000 0.000 2.000
|
||||||
|
HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS
|
||||||
|
HCO 2 498.000 3.590 0.000 0.000 0.000
|
||||||
|
HE 0 10.200 2.576 0.000 0.000 0.000 ! *
|
||||||
|
HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM
|
||||||
|
HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM
|
||||||
|
HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
HNNO 2 232.400 3.828 0.000 0.000 1.000 ! *
|
||||||
|
HNO 2 116.700 3.492 0.000 0.000 1.000 ! *
|
||||||
|
HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM
|
||||||
|
HO2 2 107.400 3.458 0.000 0.000 1.000 ! *
|
||||||
|
N 0 71.400 3.298 0.000 0.000 0.000 ! *
|
||||||
|
N2 1 97.530 3.621 0.000 1.760 4.000
|
||||||
|
N2H2 2 71.400 3.798 0.000 0.000 1.000 ! *
|
||||||
|
N2H3 2 200.000 3.900 0.000 0.000 1.000 ! *
|
||||||
|
N2H4 2 205.000 4.230 0.000 4.260 1.500
|
||||||
|
N2O 1 232.400 3.828 0.000 0.000 1.000 ! *
|
||||||
|
NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
NH 1 80.000 2.650 0.000 0.000 4.000
|
||||||
|
NH2 2 80.000 2.650 0.000 2.260 4.000
|
||||||
|
NH3 2 481.000 2.920 1.470 0.000 10.000
|
||||||
|
NNH 2 71.400 3.798 0.000 0.000 1.000 ! *
|
||||||
|
NO 1 97.530 3.621 0.000 1.760 4.000
|
||||||
|
NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS
|
||||||
|
NO2 2 200.000 3.500 0.000 0.000 1.000 ! *
|
||||||
|
O 0 80.000 2.750 0.000 0.000 0.000
|
||||||
|
O2 1 107.400 3.458 0.000 1.600 3.800
|
||||||
|
OH 1 80.000 2.750 0.000 0.000 0.000
|
||||||
|
H3O+ 2 572.400 2.605 1.844 0.000 4.000 ! APPROX to H2O
|
||||||
|
HCO+ 1 498.000 3.590 0.000 0.000 0.000 ! APPROX to HCO
|
||||||
|
E- 0 498.000 3.590 0.000 0.000 0.000 ! DUMMY
|
||||||
|
O2- 1 107.400 3.458 0.000 1.600 3.800 ! APPROX to O2
|
||||||
|
OH- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to OH
|
||||||
|
O- 1 80.000 2.750 0.000 0.000 0.000 ! APPROX to O
|
||||||
|
C2H3O+ 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to CH3CO
|
||||||
|
CH5O+ 2 417 3.69 1.7 0 2 ! APPROX to CH4O
|
||||||
|
CO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho
|
||||||
|
CHO2- 2 244.000 3.763 0.000 2.650 2.100 ! APPROX to CO2
|
||||||
|
CHO3- 2 436.000 3.970 0.000 0.000 2.000 ! APPROX to o2cho
|
||||||
862
constant/propane-peters/Peters_C3H8.cti
Normal file
862
constant/propane-peters/Peters_C3H8.cti
Normal file
|
|
@ -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])
|
||||||
20
constant/propane-peters/reactions
Normal file
20
constant/propane-peters/reactions
Normal file
|
|
@ -0,0 +1,20 @@
|
||||||
|
species
|
||||||
|
(
|
||||||
|
O2
|
||||||
|
H2O
|
||||||
|
CH4
|
||||||
|
CO2
|
||||||
|
N2
|
||||||
|
);
|
||||||
|
|
||||||
|
reactions
|
||||||
|
{
|
||||||
|
methaneReaction
|
||||||
|
{
|
||||||
|
type irreversibleArrheniusReaction;
|
||||||
|
reaction "CH4 + 2O2 = CO2 + 2H2O";
|
||||||
|
A 5.2e16;
|
||||||
|
beta 0;
|
||||||
|
Ta 14906;
|
||||||
|
}
|
||||||
|
}
|
||||||
129
constant/propane-peters/thermo.compressibleGas
Normal file
129
constant/propane-peters/thermo.compressibleGas
Normal file
|
|
@ -0,0 +1,129 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "constant";
|
||||||
|
object thermo.compressibleGas;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
O2
|
||||||
|
{
|
||||||
|
specie
|
||||||
|
{
|
||||||
|
nMoles 1;
|
||||||
|
molWeight 31.9988;
|
||||||
|
}
|
||||||
|
thermodynamics
|
||||||
|
{
|
||||||
|
Tlow 200;
|
||||||
|
Thigh 5000;
|
||||||
|
Tcommon 1000;
|
||||||
|
highCpCoeffs ( 3.69758 0.00061352 -1.25884e-07 1.77528e-11 -1.13644e-15 -1233.93 3.18917 );
|
||||||
|
lowCpCoeffs ( 3.21294 0.00112749 -5.75615e-07 1.31388e-09 -8.76855e-13 -1005.25 6.03474 );
|
||||||
|
}
|
||||||
|
transport
|
||||||
|
{
|
||||||
|
As 1.67212e-06;
|
||||||
|
Ts 170.672;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
H2O
|
||||||
|
{
|
||||||
|
specie
|
||||||
|
{
|
||||||
|
nMoles 1;
|
||||||
|
molWeight 18.0153;
|
||||||
|
}
|
||||||
|
thermodynamics
|
||||||
|
{
|
||||||
|
Tlow 200;
|
||||||
|
Thigh 5000;
|
||||||
|
Tcommon 1000;
|
||||||
|
highCpCoeffs ( 2.67215 0.00305629 -8.73026e-07 1.201e-10 -6.39162e-15 -29899.2 6.86282 );
|
||||||
|
lowCpCoeffs ( 3.38684 0.00347498 -6.3547e-06 6.96858e-09 -2.50659e-12 -30208.1 2.59023 );
|
||||||
|
}
|
||||||
|
transport
|
||||||
|
{
|
||||||
|
As 1.67212e-06;
|
||||||
|
Ts 170.672;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
CH4
|
||||||
|
{
|
||||||
|
specie
|
||||||
|
{
|
||||||
|
nMoles 1;
|
||||||
|
molWeight 16.0428;
|
||||||
|
}
|
||||||
|
thermodynamics
|
||||||
|
{
|
||||||
|
Tlow 200;
|
||||||
|
Thigh 6000;
|
||||||
|
Tcommon 1000;
|
||||||
|
highCpCoeffs ( 1.63543 0.0100844 -3.36924e-06 5.34973e-10 -3.15528e-14 -10005.6 9.9937 );
|
||||||
|
lowCpCoeffs ( 5.14988 -0.013671 4.91801e-05 -4.84744e-08 1.66694e-11 -10246.6 -4.64132 );
|
||||||
|
}
|
||||||
|
transport
|
||||||
|
{
|
||||||
|
As 1.67212e-06;
|
||||||
|
Ts 170.672;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
CO2
|
||||||
|
{
|
||||||
|
specie
|
||||||
|
{
|
||||||
|
nMoles 1;
|
||||||
|
molWeight 44.01;
|
||||||
|
}
|
||||||
|
thermodynamics
|
||||||
|
{
|
||||||
|
Tlow 200;
|
||||||
|
Thigh 5000;
|
||||||
|
Tcommon 1000;
|
||||||
|
highCpCoeffs ( 4.45362 0.00314017 -1.27841e-06 2.394e-10 -1.66903e-14 -48967 -0.955396 );
|
||||||
|
lowCpCoeffs ( 2.27572 0.00992207 -1.04091e-05 6.86669e-09 -2.11728e-12 -48373.1 10.1885 );
|
||||||
|
}
|
||||||
|
transport
|
||||||
|
{
|
||||||
|
As 1.67212e-06;
|
||||||
|
Ts 170.672;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
N2
|
||||||
|
{
|
||||||
|
specie
|
||||||
|
{
|
||||||
|
nMoles 1;
|
||||||
|
molWeight 28.0134;
|
||||||
|
}
|
||||||
|
thermodynamics
|
||||||
|
{
|
||||||
|
Tlow 200;
|
||||||
|
Thigh 5000;
|
||||||
|
Tcommon 1000;
|
||||||
|
highCpCoeffs ( 2.92664 0.00148798 -5.68476e-07 1.0097e-10 -6.75335e-15 -922.798 5.98053 );
|
||||||
|
lowCpCoeffs ( 3.29868 0.00140824 -3.96322e-06 5.64152e-09 -2.44486e-12 -1020.9 3.95037 );
|
||||||
|
}
|
||||||
|
transport
|
||||||
|
{
|
||||||
|
As 1.67212e-06;
|
||||||
|
Ts 170.672;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
37
constant/thermophysicalProperties
Normal file
37
constant/thermophysicalProperties
Normal file
|
|
@ -0,0 +1,37 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "constant";
|
||||||
|
object thermophysicalProperties;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
thermoType
|
||||||
|
{
|
||||||
|
type hePsiThermo;
|
||||||
|
mixture reactingMixture;
|
||||||
|
transport cantera; // sutherland; //
|
||||||
|
thermo janaf;
|
||||||
|
energy sensibleEnthalpy;
|
||||||
|
equationOfState perfectGas;
|
||||||
|
specie specie;
|
||||||
|
}
|
||||||
|
|
||||||
|
inertSpecie N2;
|
||||||
|
|
||||||
|
chemistryReader foamChemistryReader;
|
||||||
|
|
||||||
|
foamChemistryFile "$FOAM_CASE/constant/2step-be/reactions";
|
||||||
|
|
||||||
|
foamChemistryThermoFile "$FOAM_CASE/constant/2step-be/thermo.compressibleGas";
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
21
constant/turbulenceProperties
Normal file
21
constant/turbulenceProperties
Normal file
|
|
@ -0,0 +1,21 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "constant";
|
||||||
|
object turbulenceProperties;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
simulationType laminar;
|
||||||
|
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
12
job.mpi
Normal file
12
job.mpi
Normal file
|
|
@ -0,0 +1,12 @@
|
||||||
|
#!/bin/bash
|
||||||
|
|
||||||
|
#SBATCH -J uae_2step # 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 --mail-user=ignis@postech.ac.kr
|
||||||
|
#SBATCH --mail-type=ALL
|
||||||
|
|
||||||
|
# Launch MPI-based executable
|
||||||
|
|
||||||
|
mpirun reactingFoam -parallel
|
||||||
0
khalifa.foam
Normal file
0
khalifa.foam
Normal file
92
system/controlDict
Normal file
92
system/controlDict
Normal file
|
|
@ -0,0 +1,92 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "system";
|
||||||
|
object controlDict;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
application reactingFoam;
|
||||||
|
|
||||||
|
startFrom latestTime; // startTime; //
|
||||||
|
|
||||||
|
startTime 0;
|
||||||
|
|
||||||
|
stopAt noWriteNow; // nextWrite; // writeNow; // endTime; //
|
||||||
|
|
||||||
|
endTime 1.0;
|
||||||
|
|
||||||
|
deltaT 1.0e-6;
|
||||||
|
|
||||||
|
writeControl adjustableRunTime; // clockTime; // timeStep; //
|
||||||
|
|
||||||
|
writeInterval 0.1; // 0.000078; //3600; // 400; // 10000; //
|
||||||
|
|
||||||
|
purgeWrite 0;
|
||||||
|
|
||||||
|
/*
|
||||||
|
secondaryWriteControl timeStep; //clockTime; //
|
||||||
|
|
||||||
|
secondaryWriteInterval 501; // 3600; //
|
||||||
|
|
||||||
|
secondaryPurgeWrite 1;
|
||||||
|
|
||||||
|
secondaryWriteControl clockTime; // timeStep; //
|
||||||
|
|
||||||
|
secondaryWriteInterval 600; // 1;
|
||||||
|
|
||||||
|
secondaryPurgeWrite 2;
|
||||||
|
*/
|
||||||
|
|
||||||
|
writeFormat ascii;
|
||||||
|
|
||||||
|
writePrecision 6;
|
||||||
|
|
||||||
|
writeCompression off;
|
||||||
|
|
||||||
|
timeFormat general;
|
||||||
|
|
||||||
|
timePrecision 8;
|
||||||
|
|
||||||
|
runTimeModifiable true;
|
||||||
|
|
||||||
|
adjustTimeStep yes;
|
||||||
|
|
||||||
|
maxCo 0.4;
|
||||||
|
|
||||||
|
|
||||||
|
functions
|
||||||
|
{
|
||||||
|
fieldMinMax1
|
||||||
|
{
|
||||||
|
type fieldMinMax;
|
||||||
|
functionObjectLibs ("libfieldFunctionObjects.so");
|
||||||
|
/*
|
||||||
|
region defaultRegion;
|
||||||
|
enabled yes;
|
||||||
|
timeStart 0;
|
||||||
|
timeEnd 10;
|
||||||
|
outputControl outputTime;
|
||||||
|
outputInterval 1;
|
||||||
|
*/
|
||||||
|
write no;
|
||||||
|
log yes;
|
||||||
|
location yes;
|
||||||
|
mode magnitude;
|
||||||
|
fields
|
||||||
|
(
|
||||||
|
p
|
||||||
|
);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
62
system/decomposeParDict
Normal file
62
system/decomposeParDict
Normal file
|
|
@ -0,0 +1,62 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.2.2 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "system";
|
||||||
|
object decomposeParDict;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
numberOfSubdomains 80;
|
||||||
|
|
||||||
|
// method manual;
|
||||||
|
method simple;
|
||||||
|
// method scotch;
|
||||||
|
|
||||||
|
simpleCoeffs
|
||||||
|
{
|
||||||
|
// n ( 4 5 1 );
|
||||||
|
n ( 80 1 1 );
|
||||||
|
delta 0.001;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
/*
|
||||||
|
simpleCoeffs
|
||||||
|
{
|
||||||
|
n ( 1 2 2 );
|
||||||
|
delta 0.001;
|
||||||
|
}
|
||||||
|
*/
|
||||||
|
|
||||||
|
hierarchicalCoeffs
|
||||||
|
{
|
||||||
|
n ( 1 1 1 );
|
||||||
|
delta 0.001;
|
||||||
|
order xyz;
|
||||||
|
}
|
||||||
|
|
||||||
|
scotchCoeffs
|
||||||
|
{
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
manualCoeffs
|
||||||
|
{
|
||||||
|
dataFile "manualDecomposition-24";
|
||||||
|
}
|
||||||
|
|
||||||
|
distributed no;
|
||||||
|
|
||||||
|
roots ( );
|
||||||
|
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
34
system/fvOptions
Normal file
34
system/fvOptions
Normal file
|
|
@ -0,0 +1,34 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "system";
|
||||||
|
object fvOptions;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
source1
|
||||||
|
{
|
||||||
|
type fixedTemperatureConstraint;
|
||||||
|
active true;
|
||||||
|
timeStart 0.0;
|
||||||
|
duration 0.1;
|
||||||
|
selectionMode cellSet;
|
||||||
|
cellSet ignitionCells;
|
||||||
|
|
||||||
|
fixedTemperatureConstraintCoeffs
|
||||||
|
{
|
||||||
|
mode uniform;
|
||||||
|
temperature 2200;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
76
system/fvSchemes
Normal file
76
system/fvSchemes
Normal file
|
|
@ -0,0 +1,76 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "system";
|
||||||
|
object fvSchemes;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
ddtSchemes
|
||||||
|
{
|
||||||
|
default Euler;
|
||||||
|
}
|
||||||
|
|
||||||
|
gradSchemes
|
||||||
|
{
|
||||||
|
default Gauss linear;
|
||||||
|
}
|
||||||
|
|
||||||
|
divSchemes
|
||||||
|
{
|
||||||
|
default none;
|
||||||
|
|
||||||
|
/*
|
||||||
|
div(phi,U) Gauss linearUpwindV cellLimited 1;
|
||||||
|
div(phi,Yi_h) Gauss linearUpwind cellLimited 1;
|
||||||
|
div(phi,K) Gauss linearUpwind cellLimited 1;
|
||||||
|
div(phid,p) Gauss linearUpwind cellLimited 1;
|
||||||
|
div(phi,epsilon) Gauss linearUpwind cellLimited 1;
|
||||||
|
div(phi,k) Gauss linearUpwind cellLimited 1;
|
||||||
|
div((muEff*dev2(T(grad(U))))) Gauss linear;
|
||||||
|
div((interpolate((((De|ng)|Te)*grad(Te)))&S),ne) Gauss linearUpwind cellLimited 1;
|
||||||
|
div(ve,ne) Gauss linearUpwind cellLimited 1;
|
||||||
|
*/
|
||||||
|
div(phi,U) Gauss limitedLinearV 1;
|
||||||
|
div(phi,Yi_h) Gauss limitedLinear 1;
|
||||||
|
div(phi,K) Gauss limitedLinear 1;
|
||||||
|
div(phid,p) Gauss limitedLinear 1;
|
||||||
|
div(phi,epsilon) Gauss limitedLinear 1;
|
||||||
|
div(phi,k) Gauss limitedLinear 1;
|
||||||
|
div((muEff*dev2(T(grad(U))))) Gauss linear;
|
||||||
|
div((interpolate((((De|ng)|Te)*grad(Te)))&S),ne) Gauss limitedLinear 1;
|
||||||
|
div(ve,ne) Gauss limitedLinear 1;
|
||||||
|
}
|
||||||
|
|
||||||
|
laplacianSchemes
|
||||||
|
{
|
||||||
|
default Gauss linear orthogonal;
|
||||||
|
}
|
||||||
|
|
||||||
|
interpolationSchemes
|
||||||
|
{
|
||||||
|
default linear;
|
||||||
|
}
|
||||||
|
|
||||||
|
snGradSchemes
|
||||||
|
{
|
||||||
|
default orthogonal;
|
||||||
|
}
|
||||||
|
|
||||||
|
fluxRequired
|
||||||
|
{
|
||||||
|
default no;
|
||||||
|
p;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
95
system/fvSolution
Normal file
95
system/fvSolution
Normal file
|
|
@ -0,0 +1,95 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "system";
|
||||||
|
object fvSolution;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
solvers
|
||||||
|
{
|
||||||
|
"rho.*"
|
||||||
|
{
|
||||||
|
solver diagonal;
|
||||||
|
}
|
||||||
|
|
||||||
|
p
|
||||||
|
{
|
||||||
|
solver PCG;
|
||||||
|
preconditioner DIC;
|
||||||
|
tolerance 1e-6;
|
||||||
|
relTol 0.1;
|
||||||
|
}
|
||||||
|
|
||||||
|
pFinal
|
||||||
|
{
|
||||||
|
$p;
|
||||||
|
tolerance 1e-6;
|
||||||
|
relTol 0.0;
|
||||||
|
}
|
||||||
|
|
||||||
|
"(U|h|k|epsilon)"
|
||||||
|
{
|
||||||
|
solver PBiCG;
|
||||||
|
preconditioner DILU;
|
||||||
|
tolerance 1e-6;
|
||||||
|
relTol 0.1;
|
||||||
|
}
|
||||||
|
|
||||||
|
"(U|h|k|epsilon)Final"
|
||||||
|
{
|
||||||
|
$U;
|
||||||
|
relTol 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
Yi
|
||||||
|
{
|
||||||
|
solver smoothSolver;
|
||||||
|
smoother DILU;
|
||||||
|
tolerance 1e-6;
|
||||||
|
relTol 0;
|
||||||
|
// $hFinal;
|
||||||
|
}
|
||||||
|
|
||||||
|
ne
|
||||||
|
{
|
||||||
|
$Yi;
|
||||||
|
tolerance 1e-9;
|
||||||
|
nNeSubCycles 1000;
|
||||||
|
}
|
||||||
|
|
||||||
|
Phi
|
||||||
|
{
|
||||||
|
solver PCG;
|
||||||
|
preconditioner DIC;
|
||||||
|
tolerance 1e-08;
|
||||||
|
relTol 0.2;
|
||||||
|
}
|
||||||
|
|
||||||
|
PhiFinal
|
||||||
|
{
|
||||||
|
$Phi;
|
||||||
|
tolerance 1e-08;
|
||||||
|
relTol 0.0;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
PIMPLE
|
||||||
|
{
|
||||||
|
momentumPredictor no;
|
||||||
|
nOuterCorrectors 1;
|
||||||
|
nCorrectors 2;
|
||||||
|
nNonOrthogonalCorrectors 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
26
system/manDecomp.py
Normal file
26
system/manDecomp.py
Normal file
|
|
@ -0,0 +1,26 @@
|
||||||
|
# coding: utf-8
|
||||||
|
import numpy as np
|
||||||
|
|
||||||
|
'''
|
||||||
|
y1 = np.arange(0, 30e-3, 1.5e-3)
|
||||||
|
y2 = np.arange(30e-3, 41e-3, 2.5e-3)
|
||||||
|
'''
|
||||||
|
y1 = []
|
||||||
|
y2 = np.linspace(0, 40.0e-3, 81)
|
||||||
|
|
||||||
|
y = np.hstack((y1, y2))
|
||||||
|
|
||||||
|
form = '''
|
||||||
|
boxToCell
|
||||||
|
{{
|
||||||
|
box ({0} -1 -1) ({1} 1 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist {2}
|
||||||
|
);
|
||||||
|
}}
|
||||||
|
'''
|
||||||
|
|
||||||
|
for i, yi in enumerate(y[:-1]):
|
||||||
|
print form.format(yi, y[i+1], i)
|
||||||
26
system/mapFieldsDict
Normal file
26
system/mapFieldsDict
Normal file
|
|
@ -0,0 +1,26 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
location "system";
|
||||||
|
object mapFieldsDict;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
patchMap (
|
||||||
|
nzLow nzLow
|
||||||
|
nzUpp nzUpp
|
||||||
|
);
|
||||||
|
|
||||||
|
cuttingPatches ( );
|
||||||
|
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
325
system/sampleDict
Normal file
325
system/sampleDict
Normal file
|
|
@ -0,0 +1,325 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
object sampleDict;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
// Set output format : choice of
|
||||||
|
// xmgr
|
||||||
|
// jplot
|
||||||
|
// gnuplot
|
||||||
|
// raw
|
||||||
|
// vtk
|
||||||
|
// ensight
|
||||||
|
// csv
|
||||||
|
setFormat raw;
|
||||||
|
|
||||||
|
// Surface output format. Choice of
|
||||||
|
// null : suppress output
|
||||||
|
// ensight : Ensight Gold format, one field per case file
|
||||||
|
// foamFile : separate points, faces and values file
|
||||||
|
// dx : DX scalar or vector format
|
||||||
|
// vtk : VTK ascii format
|
||||||
|
// raw : x y z value format for use with e.g. gnuplot 'splot'.
|
||||||
|
//
|
||||||
|
// Note:
|
||||||
|
// other formats such as obj, stl, etc can also be written (by proxy)
|
||||||
|
// but without any values!
|
||||||
|
surfaceFormat vtk;
|
||||||
|
|
||||||
|
// optionally define extra controls for the output formats
|
||||||
|
formatOptions
|
||||||
|
{
|
||||||
|
ensight
|
||||||
|
{
|
||||||
|
format ascii;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// interpolationScheme. choice of
|
||||||
|
// cell : use cell-centre value only; constant over cells
|
||||||
|
// (default)
|
||||||
|
// cellPoint : use cell-centre and vertex values
|
||||||
|
// cellPointFace : use cell-centre, vertex and face values.
|
||||||
|
// pointMVC : use point values only (Mean Value Coordinates)
|
||||||
|
// cellPatchConstrained : like 'cell' but uses cell-centre except on
|
||||||
|
// boundary faces where it uses the boundary value.
|
||||||
|
// For use with e.g. patchCloudSet.
|
||||||
|
// 1] vertex values determined from neighbouring cell-centre values
|
||||||
|
// 2] face values determined using the current face interpolation scheme
|
||||||
|
// for the field (linear, gamma, etc.)
|
||||||
|
interpolationScheme cellPoint;
|
||||||
|
|
||||||
|
// Fields to sample.
|
||||||
|
fields
|
||||||
|
(
|
||||||
|
p
|
||||||
|
U
|
||||||
|
);
|
||||||
|
|
||||||
|
// Set sampling definition: choice of
|
||||||
|
// uniform evenly distributed points on line
|
||||||
|
// face one point per face intersection
|
||||||
|
// midPoint one point per cell, inbetween two face intersections
|
||||||
|
// midPointAndFace combination of face and midPoint
|
||||||
|
//
|
||||||
|
// polyLine specified points, not nessecary on line, uses
|
||||||
|
// tracking
|
||||||
|
// cloud specified points, uses findCell
|
||||||
|
// triSurfaceMeshPointSet points of triSurface
|
||||||
|
//
|
||||||
|
// axis: how to write point coordinate. Choice of
|
||||||
|
// - x/y/z: x/y/z coordinate only
|
||||||
|
// - xyz: three columns
|
||||||
|
// (probably does not make sense for anything but raw)
|
||||||
|
// - distance: distance from start of sampling line (if uses line) or
|
||||||
|
// distance from first specified sampling point
|
||||||
|
//
|
||||||
|
// type specific:
|
||||||
|
// uniform, face, midPoint, midPointAndFace : start and end coordinate
|
||||||
|
// uniform: extra number of sampling points
|
||||||
|
// polyLine, cloud: list of coordinates
|
||||||
|
// patchCloud: list of coordinates and set of patches to look for nearest
|
||||||
|
// patchSeed: random sampling on set of patches. Points slightly off
|
||||||
|
// face centre.
|
||||||
|
sets
|
||||||
|
(
|
||||||
|
lineX1
|
||||||
|
{
|
||||||
|
type uniform;
|
||||||
|
axis distance;
|
||||||
|
|
||||||
|
//- cavity. Slightly perturbed so not to align with face or edge.
|
||||||
|
start (0.0201 0.05101 0.00501);
|
||||||
|
end (0.0601 0.05101 0.00501);
|
||||||
|
nPoints 10;
|
||||||
|
}
|
||||||
|
|
||||||
|
lineX2
|
||||||
|
{
|
||||||
|
type face;
|
||||||
|
axis x;
|
||||||
|
|
||||||
|
//- cavity
|
||||||
|
start (0.0001 0.0525 0.00501);
|
||||||
|
end (0.0999 0.0525 0.00501);
|
||||||
|
}
|
||||||
|
|
||||||
|
somePoints
|
||||||
|
{
|
||||||
|
type cloud;
|
||||||
|
axis xyz;
|
||||||
|
points ((0.049 0.049 0.00501)(0.051 0.049 0.00501));
|
||||||
|
}
|
||||||
|
|
||||||
|
somePatchPoints
|
||||||
|
{
|
||||||
|
// Sample nearest points on selected patches. Looks only up to
|
||||||
|
// maxDistance away. Any sampling point not found will get value
|
||||||
|
// pTraits<Type>::max (usually VGREAT)
|
||||||
|
// Use with interpolations:
|
||||||
|
// - cell (cell value)
|
||||||
|
// - cellPatchConstrained (boundary value)
|
||||||
|
// - cellPoint (interpolated boundary value)
|
||||||
|
type patchCloud;
|
||||||
|
axis xyz;
|
||||||
|
points ((0.049 0.099 0.005)(0.051 0.054 0.005));
|
||||||
|
maxDistance 0.1; // maximum distance to search
|
||||||
|
patches (".*Wall.*");
|
||||||
|
}
|
||||||
|
|
||||||
|
patchSeed
|
||||||
|
{
|
||||||
|
type patchSeed;
|
||||||
|
axis xyz;
|
||||||
|
patches (".*Wall.*");
|
||||||
|
// Number of points to seed. Divided amongst all processors according
|
||||||
|
// to fraction of patches they hold.
|
||||||
|
maxPoints 100;
|
||||||
|
}
|
||||||
|
|
||||||
|
);
|
||||||
|
|
||||||
|
|
||||||
|
// Surface sampling definition
|
||||||
|
//
|
||||||
|
// 1] patches are not triangulated by default
|
||||||
|
// 2] planes are always triangulated
|
||||||
|
// 3] iso-surfaces are always triangulated
|
||||||
|
surfaces
|
||||||
|
(
|
||||||
|
constantPlane
|
||||||
|
{
|
||||||
|
type plane; // always triangulated
|
||||||
|
basePoint (0.0501 0.0501 0.005);
|
||||||
|
normalVector (0.1 0.1 1);
|
||||||
|
|
||||||
|
//- Optional: restrict to a particular zone
|
||||||
|
// zone zone1;
|
||||||
|
|
||||||
|
//- Optional: do not triangulate (only for surfaceFormats that support
|
||||||
|
// polygons)
|
||||||
|
//triangulate false;
|
||||||
|
}
|
||||||
|
|
||||||
|
interpolatedPlane
|
||||||
|
{
|
||||||
|
type plane; // always triangulated
|
||||||
|
|
||||||
|
// Make plane relative to the coordinateSystem (Cartesian)
|
||||||
|
coordinateSystem
|
||||||
|
{
|
||||||
|
origin (0.0501 0.0501 0.005);
|
||||||
|
|
||||||
|
// Add a coordinate rotation
|
||||||
|
// (required, so here one that doesn't change anything)
|
||||||
|
coordinateRotation
|
||||||
|
{
|
||||||
|
type axesRotation;
|
||||||
|
e1 (1 0 0);
|
||||||
|
e2 (0 1 0);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
basePoint (0 0 0);
|
||||||
|
normalVector (0.1 0.1 1);
|
||||||
|
interpolate true;
|
||||||
|
}
|
||||||
|
|
||||||
|
walls_constant
|
||||||
|
{
|
||||||
|
type patch;
|
||||||
|
patches ( ".*Wall.*" );
|
||||||
|
// Optional: whether to leave as faces (=default) or triangulate
|
||||||
|
// triangulate false;
|
||||||
|
}
|
||||||
|
|
||||||
|
walls_interpolated
|
||||||
|
{
|
||||||
|
type patch;
|
||||||
|
patches ( ".*Wall.*" );
|
||||||
|
interpolate true;
|
||||||
|
// Optional: whether to leave as faces (=default) or triangulate
|
||||||
|
// triangulate false;
|
||||||
|
}
|
||||||
|
|
||||||
|
nearWalls_interpolated
|
||||||
|
{
|
||||||
|
// Sample cell values off patch. Does not need to be the near-wall
|
||||||
|
// cell, can be arbitrarily far away.
|
||||||
|
type patchInternalField;
|
||||||
|
patches ( ".*Wall.*" );
|
||||||
|
interpolate true;
|
||||||
|
|
||||||
|
|
||||||
|
// Optional: specify how to obtain sampling points from the patch
|
||||||
|
// face centres (default is 'normal')
|
||||||
|
//
|
||||||
|
// //- Specify distance to offset in normal direction
|
||||||
|
offsetMode normal;
|
||||||
|
distance 0.1;
|
||||||
|
//
|
||||||
|
// //- Specify single uniform offset
|
||||||
|
// offsetMode uniform;
|
||||||
|
// offset (0 0 0.0001);
|
||||||
|
//
|
||||||
|
// //- Specify offset per patch face
|
||||||
|
// offsetMode nonuniform;
|
||||||
|
// offsets ((0 0 0.0001) (0 0 0.0002));
|
||||||
|
|
||||||
|
|
||||||
|
// Optional: whether to leave as faces (=default) or triangulate
|
||||||
|
// triangulate false;
|
||||||
|
}
|
||||||
|
|
||||||
|
interpolatedIso
|
||||||
|
{
|
||||||
|
// Iso surface for interpolated values only
|
||||||
|
type isoSurface; // always triangulated
|
||||||
|
isoField rho;
|
||||||
|
isoValue 0.5;
|
||||||
|
interpolate true;
|
||||||
|
|
||||||
|
//zone ABC; // Optional: zone only
|
||||||
|
//exposedPatchName fixedWalls; // Optional: zone only
|
||||||
|
|
||||||
|
// regularise false; // Optional: do not simplify
|
||||||
|
// mergeTol 1e-10; // Optional: fraction of mesh bounding box
|
||||||
|
// to merge points (default=1e-6)
|
||||||
|
}
|
||||||
|
constantIso
|
||||||
|
{
|
||||||
|
// Iso surface for constant values.
|
||||||
|
// Triangles guaranteed not to cross cells.
|
||||||
|
type isoSurfaceCell; // always triangulated
|
||||||
|
isoField rho;
|
||||||
|
isoValue 0.5;
|
||||||
|
interpolate false;
|
||||||
|
regularise false; // do not simplify
|
||||||
|
// mergeTol 1e-10; // Optional: fraction of mesh bounding box
|
||||||
|
// to merge points (default=1e-6)
|
||||||
|
}
|
||||||
|
|
||||||
|
triangleCut
|
||||||
|
{
|
||||||
|
// Cutingplane using iso surface
|
||||||
|
type cuttingPlane;
|
||||||
|
planeType pointAndNormal;
|
||||||
|
pointAndNormalDict
|
||||||
|
{
|
||||||
|
basePoint (0.4 0 0.4);
|
||||||
|
normalVector (1 0.2 0.2);
|
||||||
|
}
|
||||||
|
interpolate true;
|
||||||
|
|
||||||
|
//zone ABC; // Optional: zone only
|
||||||
|
//exposedPatchName fixedWalls; // Optional: zone only
|
||||||
|
|
||||||
|
// regularise false; // Optional: do not simplify
|
||||||
|
// mergeTol 1e-10; // Optional: fraction of mesh bounding box
|
||||||
|
// to merge points (default=1e-6)
|
||||||
|
}
|
||||||
|
|
||||||
|
distance
|
||||||
|
{
|
||||||
|
// Isosurface from signed/unsigned distance to surface
|
||||||
|
type distanceSurface;
|
||||||
|
signed true;
|
||||||
|
|
||||||
|
// Definition of surface
|
||||||
|
surfaceType triSurfaceMesh;
|
||||||
|
surfaceName integrationPlane.stl;
|
||||||
|
// Distance to surface
|
||||||
|
distance 0.0;
|
||||||
|
|
||||||
|
//cell false;// optional: use isoSurface instead
|
||||||
|
// of isoSurfaceCell
|
||||||
|
interpolate false;
|
||||||
|
regularise false; // Optional: do not simplify
|
||||||
|
// mergeTol 1e-10; // Optional: fraction of mesh bounding box
|
||||||
|
// to merge points (default=1e-6)
|
||||||
|
}
|
||||||
|
|
||||||
|
triSurfaceSampling
|
||||||
|
{
|
||||||
|
// Sampling on triSurface
|
||||||
|
type sampledTriSurfaceMesh;
|
||||||
|
surface integrationPlane.stl;
|
||||||
|
source boundaryFaces; // What to sample: cells (nearest cell)
|
||||||
|
// insideCells (only triangles inside cell)
|
||||||
|
// boundaryFaces (nearest boundary face)
|
||||||
|
interpolate true;
|
||||||
|
}
|
||||||
|
);
|
||||||
|
|
||||||
|
|
||||||
|
// *********************************************************************** //
|
||||||
294
system/setFieldsDict
Normal file
294
system/setFieldsDict
Normal file
|
|
@ -0,0 +1,294 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
object setFieldsDict;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
defaultFieldValues
|
||||||
|
(
|
||||||
|
// volScalarFieldValue alpha1 0
|
||||||
|
// volVectorFieldValue U (0 0 0)
|
||||||
|
);
|
||||||
|
|
||||||
|
regions
|
||||||
|
(
|
||||||
|
// Set cell values
|
||||||
|
// (does zerogradient on boundaries)
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0 -1) (1 0.0003125 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 0
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0003125 -1) (1 0.000625 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 1
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.000625 -1) (1 0.0009375 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 2
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0009375 -1) (1 0.00125 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 3
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.00125 -1) (1 0.0015625 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 4
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0015625 -1) (1 0.001875 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 5
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.001875 -1) (1 0.0021875 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 6
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0021875 -1) (1 0.0025 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 7
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0025 -1) (1 0.0028125 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 8
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0028125 -1) (1 0.003125 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 9
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.003125 -1) (1 0.0034375 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 10
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0034375 -1) (1 0.00375 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 11
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.00375 -1) (1 0.0040625 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 12
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0040625 -1) (1 0.004375 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 13
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.004375 -1) (1 0.0046875 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 14
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0046875 -1) (1 0.005 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 15
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.005 -1) (1 0.0053125 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 16
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0053125 -1) (1 0.005625 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 17
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.005625 -1) (1 0.0059375 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 18
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0059375 -1) (1 0.00625 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 19
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.00625 -1) (1 0.0065625 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 20
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0065625 -1) (1 0.006875 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 21
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.006875 -1) (1 0.0071875 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 22
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
boxToCell
|
||||||
|
{
|
||||||
|
box (-1 0.0071875 -1) (1 0.0075 1);
|
||||||
|
|
||||||
|
fieldValues
|
||||||
|
(
|
||||||
|
volScalarFieldValue cellDist 23
|
||||||
|
);
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
);
|
||||||
|
|
||||||
|
|
||||||
425
system/topoSetDict
Normal file
425
system/topoSetDict
Normal file
|
|
@ -0,0 +1,425 @@
|
||||||
|
/*--------------------------------*- C++ -*----------------------------------*\
|
||||||
|
| ========= | |
|
||||||
|
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
|
||||||
|
| \\ / O peration | Version: 2.4.0 |
|
||||||
|
| \\ / A nd | Web: www.OpenFOAM.org |
|
||||||
|
| \\/ M anipulation | |
|
||||||
|
\*---------------------------------------------------------------------------*/
|
||||||
|
FoamFile
|
||||||
|
{
|
||||||
|
version 2.0;
|
||||||
|
format ascii;
|
||||||
|
class dictionary;
|
||||||
|
object topoSetDict;
|
||||||
|
}
|
||||||
|
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||||
|
|
||||||
|
// List of actions. Each action is a dictionary with e.g.
|
||||||
|
// // name of set
|
||||||
|
// name c0;
|
||||||
|
//
|
||||||
|
// // type: pointSet/faceSet/cellSet/faceZoneSet/cellZoneSet
|
||||||
|
// type cellSet;
|
||||||
|
//
|
||||||
|
// // action to perform on set. Two types:
|
||||||
|
// // - require no source : clear/invert/remove
|
||||||
|
// // clear : clears set or zone
|
||||||
|
// // invert : select all currently non-selected elements
|
||||||
|
// // remove : removes set or zone
|
||||||
|
// // - require source : new/add/delete/subset
|
||||||
|
// // new : create new set or zone from source
|
||||||
|
// // add : add source to contents
|
||||||
|
// // delete : deletes source from contents
|
||||||
|
// // subset : keeps elements both in contents and source
|
||||||
|
// action new;
|
||||||
|
//
|
||||||
|
// The source entry varies according to the type of set:
|
||||||
|
//
|
||||||
|
// cellSet
|
||||||
|
// ~~~~~~~
|
||||||
|
//
|
||||||
|
// // Select by explicitly providing cell labels
|
||||||
|
// source labelToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// value (12 13 56); // labels of cells
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Copy elements from cellSet
|
||||||
|
// source cellToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set c1;
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Cells in cell zone
|
||||||
|
// source zoneToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// name ".*Zone"; // Name of cellZone, regular expressions allowed
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Cells on master or slave side of faceZone
|
||||||
|
// source faceZoneToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// name ".*Zone"; // Name of faceZone, regular expressions allowed
|
||||||
|
// option master; // master/slave
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on faceSet
|
||||||
|
// source faceToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set f0; // Name of faceSet
|
||||||
|
//
|
||||||
|
// //option neighbour; // cell with neighbour in faceSet
|
||||||
|
// //option owner; // ,, owner
|
||||||
|
// option any; // cell with any face in faceSet
|
||||||
|
// //option all; // cell with all faces in faceSet
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on pointSet
|
||||||
|
// source pointToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set p0;
|
||||||
|
// option any; // cell with any point in pointSet
|
||||||
|
// //option edge; // cell with an edge with both points in pointSet
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on cellShape
|
||||||
|
// source shapeToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// type hex; // hex/wedge/prism/pyr/tet/tetWedge/splitHex
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Cells with cell centre within box ('box') or multiple boxes ('boxes')
|
||||||
|
// source boxToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// box (0 0 0) (1 1 1);
|
||||||
|
// //boxes ((0 0 0) (1 1 1) (10 10 10)(11 11 11));
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Cells with cell centre within box
|
||||||
|
// // Is skewed, rotated box. Given as origin and three spanning vectors.
|
||||||
|
// source rotatedBoxToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// origin (0.2 0.2 -10);
|
||||||
|
// i (0.2 0.2 0);
|
||||||
|
// j (-0.2 0.2 0);
|
||||||
|
// k (10 10 10);
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Cells with centre within cylinder
|
||||||
|
// source cylinderToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// p1 (0.2 0.2 -10); // start point on cylinder axis
|
||||||
|
// p2 (0.2 0.2 0); // end point on cylinder axis
|
||||||
|
// radius 5.0;
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Cells with centre within sphere
|
||||||
|
// source sphereToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// centre (0.2 0.2 -10);
|
||||||
|
// radius 5.0;
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Cells with cellCentre nearest to coordinates
|
||||||
|
// source nearestToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// points ((0 0 0) (1 1 1)(2 2 2));
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on surface
|
||||||
|
// source surfaceToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// file "www.avl.com-geometry.stl";
|
||||||
|
// useSurfaceOrientation false; // use closed surface inside/outside
|
||||||
|
// // test (ignores includeCut,
|
||||||
|
// // outsidePoints)
|
||||||
|
// outsidePoints ((-99 -99 -59)); // definition of outside
|
||||||
|
// includeCut false; // cells cut by surface
|
||||||
|
// includeInside false; // cells not on outside of surf
|
||||||
|
// includeOutside false; // cells on outside of surf
|
||||||
|
// nearDistance -1; // cells with centre near surf
|
||||||
|
// // (set to -1 if not used)
|
||||||
|
// curvature 0.9; // cells within nearDistance
|
||||||
|
// // and near surf curvature
|
||||||
|
// // (set to -100 if not used)
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // values of field within certain range
|
||||||
|
// source fieldToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// fieldName U; // Note: uses mag(U) since volVectorField
|
||||||
|
// min 0.1;
|
||||||
|
// max 0.5;
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Mesh region (non-face connected part of (subset of)mesh)
|
||||||
|
// source regionToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set c0; // optional name of cellSet giving mesh subset
|
||||||
|
// insidePoints ((1 2 3)); // points inside region to select
|
||||||
|
// nErode 0; // optional number of layers to erode
|
||||||
|
// // selection
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Cells underneath plane such that volume is reached. E.g. for use
|
||||||
|
// // in setFields to set the level given a wanted volume.
|
||||||
|
// source targetVolumeToCell;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// volume 2e-05;
|
||||||
|
// normal (0 1 0); // usually in direction of gravity
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
//
|
||||||
|
//
|
||||||
|
// faceSet
|
||||||
|
// ~~~~~~~
|
||||||
|
//
|
||||||
|
// // Copy elements from faceSet
|
||||||
|
// source faceToFace;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set f1;
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on cellSet
|
||||||
|
// source cellToFace;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set c0;
|
||||||
|
// option all; // All faces of cells
|
||||||
|
// //option both; // Only faces whose owner&neighbour are in cellSet
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on pointSet
|
||||||
|
// source pointToFace;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set p0;
|
||||||
|
// option any; // Faces using any point in pointSet
|
||||||
|
// //option all // Faces with all points in pointSet
|
||||||
|
// //option edge // Faces with two consecutive points in pointSet
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select by explicitly providing face labels
|
||||||
|
// source labelToFace;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// value (12 13 56); // labels of faces
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // All faces of patch
|
||||||
|
// source patchToFace;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// name ".*Wall"; // Name of patch or patch group,
|
||||||
|
// // (regular expressions allowed)
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // All boundary faces
|
||||||
|
// source boundaryToFace;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // All faces of faceZone
|
||||||
|
// source zoneToFace;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// name ".*Zone1"; // Name of faceZone, regular expressions allowed
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Faces with face centre within box ('box') or multiple boxes ('boxes')
|
||||||
|
// source boxToFace;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// box (0 0 0) (1 1 1);
|
||||||
|
// //boxes ((0 0 0) (1 1 1) (10 10 10)(11 11 11));
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Faces with normal to within certain angle aligned with vector.
|
||||||
|
// source normalToFace;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// normal (0 0 1); // Vector
|
||||||
|
// cos 0.01; // Tolerance (max cos of angle)
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Walk on faces in faceSet, starting from face nearest given position
|
||||||
|
// source regionToFace;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set f0;
|
||||||
|
// nearPoint (0.1 0.1 0.005);
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
//
|
||||||
|
//
|
||||||
|
// pointSet
|
||||||
|
// ~~~~~~~
|
||||||
|
//
|
||||||
|
// // Copy elements from pointSet
|
||||||
|
// source pointToPoint;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set p1;
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on cellSet
|
||||||
|
// source cellToPoint;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set c0;
|
||||||
|
// option all; // all points of cell
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on faceSet
|
||||||
|
// source faceToPoint;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set f0; // name of faceSet
|
||||||
|
// option all; // all points of face
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select by explicitly providing point labels
|
||||||
|
// source labelToPoint;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// value (12 13 56); // labels of points
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // All points in pointzone
|
||||||
|
// source zoneToPoint;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// name ".*Zone"; // name of pointZone, regular expressions allowed
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Points nearest to coordinates
|
||||||
|
// source nearestToPoint;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// points ((0 0 0) (1 1 1));
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Points with coordinate within box ('box') or multiple boxes ('boxes')
|
||||||
|
// source boxToPoint;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// box (0 0 0) (1 1 1);
|
||||||
|
// //boxes ((0 0 0) (1 1 1) (10 10 10)(11 11 11));
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on surface
|
||||||
|
// source surfaceToPoint;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// file "www.avl.com-geometry.stl";
|
||||||
|
// nearDistance 0.1; // points near to surface
|
||||||
|
// includeInside false; // points on inside of surface
|
||||||
|
// // (requires closed surface with consistent
|
||||||
|
// // normals)
|
||||||
|
// includeOutside false; // ,, outside ,,
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
//
|
||||||
|
//
|
||||||
|
//
|
||||||
|
// cellZoneSet
|
||||||
|
// ~~~~~~~~~~~
|
||||||
|
// (mirrors operations on a cellSet into a cellZone)
|
||||||
|
//
|
||||||
|
// // Select based on cellSet
|
||||||
|
// source setToCellZone;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set c0; // name of cellSet
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
//
|
||||||
|
//
|
||||||
|
// faceZoneSet
|
||||||
|
// ~~~~~~~~~~~
|
||||||
|
// // Select based on faceSet without orientation
|
||||||
|
// source setToFaceZone;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// faceSet f0; // name of faceSet
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on faceSet, using cellSet to determine orientation
|
||||||
|
// source setsToFaceZone;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// faceSet f0; // name of faceSet
|
||||||
|
// cellSet c0; // name of cellSet of slave side
|
||||||
|
// flip false; // optional: flip the faceZone (so now the cellSet
|
||||||
|
// // is the master side)
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
// // Select based on surface. Orientation from normals on surface
|
||||||
|
// {
|
||||||
|
// name fz0;
|
||||||
|
// type faceZoneSet;
|
||||||
|
// action new;
|
||||||
|
// source searchableSurfaceToFaceZone;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// surface searchableSphere;
|
||||||
|
// centre (0.05 0.05 0.005);
|
||||||
|
// radius 0.025;
|
||||||
|
// //name sphere.stl; // Optional name if surface triSurfaceMesh
|
||||||
|
// }
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
//
|
||||||
|
//
|
||||||
|
// pointZoneSet
|
||||||
|
// ~~~~~~~~~~~~
|
||||||
|
// (mirrors operations on a pointSet into a pointZone)
|
||||||
|
//
|
||||||
|
// // Select based on pointSet
|
||||||
|
// source setToPointZone;
|
||||||
|
// sourceInfo
|
||||||
|
// {
|
||||||
|
// set p0; // name of pointSet
|
||||||
|
// }
|
||||||
|
//
|
||||||
|
//
|
||||||
|
//
|
||||||
|
|
||||||
|
actions
|
||||||
|
(
|
||||||
|
// Example:pick up internal faces on outside of cellSet
|
||||||
|
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
||||||
|
|
||||||
|
// Load initial cellSet
|
||||||
|
{
|
||||||
|
name ignitionCells;
|
||||||
|
type cellZoneSet;
|
||||||
|
action new;
|
||||||
|
source boxToCell;
|
||||||
|
sourceInfo
|
||||||
|
{
|
||||||
|
box (-0.001 -0.001 -1) (0.001 0.001 1);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
);
|
||||||
|
|
||||||
|
// ************************************************************************* //
|
||||||
Loading…
Add table
Reference in a new issue