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This commit is contained in:
Dave Goodwin 2003-08-09 03:25:53 +00:00
parent c8ebf2e949
commit e66874546c
8 changed files with 3320 additions and 1140 deletions
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5
Cantera/python/Cantera/ctml_writer.py
View file

@ -25,7 +25,9 @@ THERMO = 40
# dictionary maps error conditions -> action
_handle_error = {}
_handle_error['undeclared_element'] = 'error'
_handle_error['undeclared_species'] = 'error'
_handle_error['negative_A'] = 'error'
# default units
_ulen = 'm'
@ -39,6 +41,7 @@ _pref = 1.0e5 # 1 bar
_name = 'noname'
# these lists store top-level entries
_species = []
_speciesnames = []
_phases = []

2
Cantera/src/ct2ctml.cpp
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@ -89,7 +89,7 @@ namespace ctml {
catch (...) {
ierr = -10;
}
char line[90];
//char line[90];
//if (ierr != 0) {
try {
char ch;

209
data/inputs/air.cti Normal file
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@ -0,0 +1,209 @@
#
# Generated from file air.inp
# by ck2ct on Fri Aug 8 20:22:22 2003
#
# Transport data from file ../transport/gri30_tran.dat.
#-------------------------------------------------------------------------------
#
# The default units. These will be used for dimensional quantities
# with unspecified units.
#-------------------------------------------------------------------------------
units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
#-------------------------------------------------------------------------------
#
# The phase definition. This specifies an ideal gas mixture that
# includes all species and reactions defined in this file.
#
#-------------------------------------------------------------------------------
ideal_gas(name = "air",
elements = " O N Ar ",
species = """ O O2 N NO NO2 N2O N2 AR """,
reactions = "all" )
#-------------------------------------------------------------------------------
#
# Species data
#
#-------------------------------------------------------------------------------
species(name = "O",
atoms = " O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03,
6.643063960E-06, -6.128066240E-09, 2.112659710E-12,
2.912225920E+04, 2.051933460E+00] ),
NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05,
4.194845890E-08, -1.001777990E-11, 1.228336910E-15,
2.921757910E+04, 4.784338640E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 2.75,
well_depth = 80.00)
)
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)
)
species(name = "N",
atoms = " N:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
5.610463700E+04, 4.193908700E+00] ),
NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04,
-1.190236900E-07, 3.022624500E-11, -2.036098200E-15,
5.613377300E+04, 4.649609600E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 3.30,
well_depth = 71.40)
)
species(name = "NO",
atoms = " N:1 O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03,
1.104102200E-05, -9.336135400E-09, 2.803577000E-12,
9.844623000E+03, 2.280846400E+00] ),
NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03,
-4.291704800E-07, 6.945766900E-11, -4.033609900E-15,
9.920974600E+03, 6.369302700E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.62,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00)
)
species(name = "NO2",
atoms = " N:1 O:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03,
1.665781200E-05, -2.047542600E-08, 7.835056400E-12,
2.896617900E+03, 6.311991700E+00] ),
NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03,
-8.280690600E-07, 1.574751000E-10, -1.051089500E-14,
2.316498300E+03, -1.174169500E-01] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.50,
well_depth = 200.00,
rot_relax = 1.00)
)
species(name = "N2O",
atoms = " N:2 O:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02,
-1.367131900E-05, 9.681980600E-09, -2.930718200E-12,
8.741774400E+03, 1.075799200E+01] ),
NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03,
-9.585087400E-07, 1.600071200E-10, -9.775230300E-15,
8.073404800E+03, -2.201720700E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.83,
well_depth = 232.40,
rot_relax = 1.00)
)
species(name = "N2",
atoms = " N:2 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03,
-3.963222000E-06, 5.641515000E-09, -2.444854000E-12,
-1.020899900E+03, 3.950372000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03,
-5.684760000E-07, 1.009703800E-10, -6.753351000E-15,
-9.227977000E+02, 5.980528000E+00] )
),
transport = gas_transport(
geom = "linear",
diam = 3.62,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00)
)
species(name = "AR",
atoms = " Ar:1 ",
thermo = (
NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366000000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
-7.453750000E+02, 4.366000000E+00] )
),
transport = gas_transport(
geom = "atom",
diam = 3.33,
well_depth = 136.50)
)
#-------------------------------------------------------------------------------
#
# Reaction data
#
#-------------------------------------------------------------------------------
# Reaction 1
three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0],
efficiencies = " AR:0.83 ")
# Reaction 2
reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355])
# Reaction 3
reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500])
# Reaction 4
reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810])
# Reaction 5
reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150])
# Reaction 6
falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)",
kf = [7.91000E+10, 0, 56020],
kf0 = [6.37000E+14, 0, 56640],
efficiencies = " AR:0.625 ")
# Reaction 7
three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0],
efficiencies = " AR:0.7 ")
# Reaction 8
reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240])

32
data/inputs/air.xml
View file

@ -215,8 +215,8 @@
</speciesData>
<reactionData id="reaction_data">
<!-- reaction reaction_0001 -->
<reaction id="reaction_0001" reversible="yes" type="threeBody">
<!-- reaction 0001 -->
<reaction id="0001" reversible="yes" type="threeBody">
<equation>2 O + M [=] O2 + M</equation>
<rateCoeff>
<Arrhenius>
@ -230,8 +230,8 @@
<products>O2:1</products>
</reaction>
<!-- reaction reaction_0002 -->
<reaction id="reaction_0002" reversible="yes">
<!-- reaction 0002 -->
<reaction id="0002" reversible="yes">
<equation>N + NO [=] N2 + O</equation>
<rateCoeff>
<Arrhenius>
@ -244,8 +244,8 @@
<products>N2:1 O:1</products>
</reaction>
<!-- reaction reaction_0003 -->
<reaction id="reaction_0003" reversible="yes">
<!-- reaction 0003 -->
<reaction id="0003" reversible="yes">
<equation>N + O2 [=] NO + O</equation>
<rateCoeff>
<Arrhenius>
@ -258,8 +258,8 @@
<products>O:1 NO:1</products>
</reaction>
<!-- reaction reaction_0004 -->
<reaction id="reaction_0004" reversible="yes">
<!-- reaction 0004 -->
<reaction id="0004" reversible="yes">
<equation>N2O + O [=] N2 + O2</equation>
<rateCoeff>
<Arrhenius>
@ -272,8 +272,8 @@
<products>N2:1 O2:1</products>
</reaction>
<!-- reaction reaction_0005 -->
<reaction id="reaction_0005" reversible="yes">
<!-- reaction 0005 -->
<reaction id="0005" reversible="yes">
<equation>N2O + O [=] 2 NO</equation>
<rateCoeff>
<Arrhenius>
@ -286,8 +286,8 @@
<products>NO:2</products>
</reaction>
<!-- reaction reaction_0006 -->
<reaction id="reaction_0006" reversible="yes" type="falloff">
<!-- reaction 0006 -->
<reaction id="0006" reversible="yes" type="falloff">
<equation>N2O (+ M) [=] N2 + O (+ M)</equation>
<rateCoeff>
<Arrhenius>
@ -307,8 +307,8 @@
<products>N2:1 O:1</products>
</reaction>
<!-- reaction reaction_0007 -->
<reaction id="reaction_0007" reversible="yes" type="threeBody">
<!-- reaction 0007 -->
<reaction id="0007" reversible="yes" type="threeBody">
<equation>NO + O + M [=] NO2 + M</equation>
<rateCoeff>
<Arrhenius>
@ -322,8 +322,8 @@
<products>NO2:1</products>
</reaction>
<!-- reaction reaction_0008 -->
<reaction id="reaction_0008" reversible="yes">
<!-- reaction 0008 -->
<reaction id="0008" reversible="yes">
<equation>NO2 + O [=] NO + O2</equation>
<rateCoeff>
<Arrhenius>

2051
data/inputs/gri30.cti Normal file
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File diff suppressed because it is too large Load diff

1300
data/inputs/gri30.xml
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File diff suppressed because it is too large Load diff

805
data/inputs/h2o2.xml
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File diff suppressed because it is too large Load diff

56
data/inputs/silane.xml
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@ -255,8 +255,8 @@
</speciesData>
<reactionData id="reaction_data">
<!-- reaction reaction_0001 -->
<reaction id="reaction_0001" reversible="yes">
<!-- reaction 0001 -->
<reaction id="0001" reversible="yes">
<equation>SIH4 + H [=] SIH3 + H2</equation>
<rateCoeff>
<Arrhenius>
@ -269,8 +269,8 @@
<products>H2:1 SIH3:1</products>
</reaction>
<!-- reaction reaction_0002 -->
<reaction id="reaction_0002" reversible="yes" type="threeBody">
<!-- reaction 0002 -->
<reaction id="0002" reversible="yes" type="threeBody">
<equation>SIH4 + M [=] SIH3 + H + M</equation>
<rateCoeff>
<Arrhenius>
@ -283,8 +283,8 @@
<products>H:1 SIH3:1</products>
</reaction>
<!-- reaction reaction_0003 -->
<reaction id="reaction_0003" reversible="yes">
<!-- reaction 0003 -->
<reaction id="0003" reversible="yes">
<equation>SIH3 + H [=] SIH2 + H2</equation>
<rateCoeff>
<Arrhenius>
@ -297,8 +297,8 @@
<products>H2:1 SIH2:1</products>
</reaction>
<!-- reaction reaction_0004 -->
<reaction id="reaction_0004" reversible="yes" type="threeBody">
<!-- reaction 0004 -->
<reaction id="0004" reversible="yes" type="threeBody">
<equation>SI + SI + M [=] SI2 + M</equation>
<rateCoeff>
<Arrhenius>
@ -311,8 +311,8 @@
<products>SI2:1</products>
</reaction>
<!-- reaction reaction_0005 -->
<reaction id="reaction_0005" reversible="yes">
<!-- reaction 0005 -->
<reaction id="0005" reversible="yes">
<equation>SIH4 + SIH2 [=] H3SISIH + H2</equation>
<rateCoeff>
<Arrhenius>
@ -325,8 +325,8 @@
<products>H2:1 H3SISIH:1</products>
</reaction>
<!-- reaction reaction_0006 -->
<reaction id="reaction_0006" reversible="yes">
<!-- reaction 0006 -->
<reaction id="0006" reversible="yes">
<equation>SIH + H2 [=] SIH2 + H</equation>
<rateCoeff>
<Arrhenius>
@ -339,8 +339,8 @@
<products>H:1 SIH2:1</products>
</reaction>
<!-- reaction reaction_0007 -->
<reaction id="reaction_0007" reversible="yes">
<!-- reaction 0007 -->
<reaction id="0007" reversible="yes">
<equation>SIH + SIH4 [=] H3SISIH + H</equation>
<rateCoeff>
<Arrhenius>
@ -353,8 +353,8 @@
<products>H:1 H3SISIH:1</products>
</reaction>
<!-- reaction reaction_0008 -->
<reaction id="reaction_0008" reversible="yes">
<!-- reaction 0008 -->
<reaction id="0008" reversible="yes">
<equation>SI + H2 [=] SIH + H</equation>
<rateCoeff>
<Arrhenius>
@ -367,8 +367,8 @@
<products>H:1 SIH:1</products>
</reaction>
<!-- reaction reaction_0009 -->
<reaction id="reaction_0009" reversible="yes" type="falloff">
<!-- reaction 0009 -->
<reaction id="0009" reversible="yes" type="falloff">
<equation>SIH4 (+ M) [=] SIH2 + H2 (+ M)</equation>
<rateCoeff>
<Arrhenius>
@ -388,8 +388,8 @@
<products>H2:1 SIH2:1</products>
</reaction>
<!-- reaction reaction_0010 -->
<reaction id="reaction_0010" reversible="yes" type="falloff">
<!-- reaction 0010 -->
<reaction id="0010" reversible="yes" type="falloff">
<equation>H3SISIH (+ M) [=] H2SISIH2 (+ M)</equation>
<rateCoeff>
<Arrhenius>
@ -409,8 +409,8 @@
<products>H2SISIH2:1</products>
</reaction>
<!-- reaction reaction_0011 -->
<reaction id="reaction_0011" reversible="yes" type="falloff">
<!-- reaction 0011 -->
<reaction id="0011" reversible="yes" type="falloff">
<equation>SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M)</equation>
<rateCoeff>
<Arrhenius>
@ -430,8 +430,8 @@
<products>SIH4:1 H3SISIH:1</products>
</reaction>
<!-- reaction reaction_0012 -->
<reaction id="reaction_0012" reversible="yes" type="falloff">
<!-- reaction 0012 -->
<reaction id="0012" reversible="yes" type="falloff">
<equation>SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M)</equation>
<rateCoeff>
<Arrhenius>
@ -451,8 +451,8 @@
<products>SI2H6:1 SIH2:1</products>
</reaction>
<!-- reaction reaction_0013 -->
<reaction id="reaction_0013" reversible="yes" type="falloff">
<!-- reaction 0013 -->
<reaction id="0013" reversible="yes" type="falloff">
<equation>SI2H6 (+ M) [=] H2 + H3SISIH (+ M)</equation>
<rateCoeff>
<Arrhenius>
@ -472,8 +472,8 @@
<products>H2:1 H3SISIH:1</products>
</reaction>
<!-- reaction reaction_0014 -->
<reaction id="reaction_0014" reversible="yes" type="falloff">
<!-- reaction 0014 -->
<reaction id="0014" reversible="yes" type="falloff">
<equation>SI2H6 (+ M) [=] SIH4 + SIH2 (+ M)</equation>
<rateCoeff>
<Arrhenius>