mirror of
https://github.com/Cantera/cantera.git
synced 2025-02-25 18:55:29 -06:00
e31ad91a15
If a reactionData or speciesData node has a duplicated id attribute, combine the duplicate sections together. If duplicate reaction id attributes or species names are found, either warn or raise an error.
175 lines
6.3 KiB
XML
175 lines
6.3 KiB
XML
<?xml version="1.0"?>
|
|
<ctml>
|
|
<validate reactions="yes" species="yes"/>
|
|
|
|
<!-- phase gas -->
|
|
<phase dim="3" id="gas">
|
|
<elementArray datasrc="elements.xml">O H </elementArray>
|
|
<speciesArray datasrc="#species_data">H2 H O O2 OH H2O </speciesArray>
|
|
<reactionArray datasrc="#reaction_data"/>
|
|
<state>
|
|
<temperature units="K">300.0</temperature>
|
|
<pressure units="Pa">101325.0</pressure>
|
|
</state>
|
|
<thermo model="IdealGas"/>
|
|
<kinetics model="GasKinetics"/>
|
|
<transport model="None"/>
|
|
</phase>
|
|
|
|
<!-- species definitions -->
|
|
<speciesData id="species_data">
|
|
|
|
<!-- species H2 -->
|
|
<species name="H2">
|
|
<atomArray>H:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
|
|
-7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
|
|
2.002553760E-14, -9.501589220E+02, -3.205023310E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
</species>
|
|
|
|
<!-- species H -->
|
|
<species name="H">
|
|
<atomArray>H:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
|
|
-9.277323320E-22, 2.547365990E+04, -4.466828530E-01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
|
|
4.981973570E-22, 2.547365990E+04, -4.466829140E-01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
</species>
|
|
|
|
<!-- species O -->
|
|
<species name="O">
|
|
<atomArray>O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
|
|
2.112659710E-12, 2.912225920E+04, 2.051933460E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11,
|
|
1.228336910E-15, 2.921757910E+04, 4.784338640E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
</species>
|
|
|
|
<!-- species O2 -->
|
|
<species name="O2">
|
|
<atomArray>O:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
|
|
3.243728370E-12, -1.063943560E+03, 3.657675730E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10,
|
|
-2.167177940E-14, -1.088457720E+03, 5.453231290E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
</species>
|
|
|
|
<!-- species OH -->
|
|
<species name="OH">
|
|
<atomArray>H:1 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09,
|
|
1.364114700E-12, 3.615080560E+03, -1.039254580E-01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11,
|
|
1.174123760E-14, 3.858657000E+03, 4.476696100E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
</species>
|
|
|
|
<!-- species H2O -->
|
|
<species name="H2O">
|
|
<atomArray>H:2 O:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
|
|
1.771978170E-12, -3.029372670E+04, -8.490322080E-01</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11,
|
|
1.682009920E-14, -3.000429710E+04, 4.966770100E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
</species>
|
|
</speciesData>
|
|
<reactionData id="reaction_data">
|
|
|
|
<!-- reaction 0001 -->
|
|
<reaction reversible="no" id="0001">
|
|
<equation>H2O =] 1.4 H + 0.6 OH + 0.2 O2</equation>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+13</A>
|
|
<b>0.0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2O:1.0</reactants>
|
|
<products>H:1.3999999999999999 O2:0.20000000000000001 OH:0.59999999999999998</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0002 -->
|
|
<reaction reversible="no" id="0002">
|
|
<equation>0.7 H2 + 0.6 OH + 0.2 O2 =] H2O</equation>
|
|
<order species="H2">0.80000000000000004</order>
|
|
<order species="O2">1.0</order>
|
|
<order species="OH">2.0</order>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.981072E+04</A>
|
|
<b>0.0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2:0.69999999999999996 O2:0.20000000000000001 OH:0.59999999999999998</reactants>
|
|
<products>H2O:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0003 -->
|
|
<reaction reversible="no" id="0003" negative_orders="yes">
|
|
<equation>H2 + 0.5 O2 =] H2O</equation>
|
|
<order species="H2">1.0</order>
|
|
<order species="O2">-0.25</order>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>3.981072E+00</A>
|
|
<b>0.0</b>
|
|
<E units="cal/mol">0.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H2:1.0 O2:0.5</reactants>
|
|
<products>H2O:1.0</products>
|
|
</reaction>
|
|
|
|
</reactionData>
|
|
</ctml>
|