mirror of
https://github.com/Cantera/cantera.git
synced 2025-02-25 18:55:29 -06:00
4efad93a6d
If any of the reaction orders differ from the corresponding stoichiometric coefficients, the reaction needs to be handled as the general case, instead of just when the orders are non-integral.
159 lines
5.6 KiB
XML
159 lines
5.6 KiB
XML
<?xml version="1.0"?>
|
|
<ctml>
|
|
<validate reactions="yes" species="yes"/>
|
|
|
|
<!-- phase gas -->
|
|
<phase dim="3" id="gas">
|
|
<elementArray datasrc="elements.xml">H C Ar</elementArray>
|
|
<speciesArray datasrc="#species_data">H AR R1A R1B P1</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 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 AR -->
|
|
<species name="AR">
|
|
<atomArray>Ar:1 </atomArray>
|
|
<note>120186</note>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
|
0.000000000E+00, -7.453750000E+02, 4.366000000E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
|
0.000000000E+00, -7.453750000E+02, 4.366000000E+00</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
</species>
|
|
|
|
<!-- species R1A -->
|
|
<species name="R1A">
|
|
<atomArray>H:4 C:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
|
|
1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
|
|
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
</species>
|
|
|
|
<!-- species R1B -->
|
|
<species name="R1B">
|
|
<atomArray>H:4 C:1 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
|
|
1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
|
|
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
</species>
|
|
|
|
<!-- species P1 -->
|
|
<species name="P1">
|
|
<atomArray>H:7 C:2 </atomArray>
|
|
<thermo>
|
|
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
|
|
1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
|
|
</NASA>
|
|
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
|
<floatArray name="coeffs" size="7">
|
|
7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
|
|
-1.018152300E-13, -9.468344590E+03, 1.843731800E+01</floatArray>
|
|
</NASA>
|
|
</thermo>
|
|
</species>
|
|
</speciesData>
|
|
<reactionData id="reaction_data">
|
|
|
|
<!-- reaction 0001 -->
|
|
<reaction duplicate="yes" reversible="no" id="0001">
|
|
<equation>R1A + R1B =] H + P1</equation>
|
|
<order species="R1B">0.5</order>
|
|
<order species="R1A">1.5</order>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+09</A>
|
|
<b>0.0</b>
|
|
<E units="cal/mol">20000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>R1B:1 R1A:1.0</reactants>
|
|
<products>H:1.0 P1:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0002 -->
|
|
<reaction reversible="no" id="0002">
|
|
<equation>H + P1 =] R1A + R1B</equation>
|
|
<order species="H">1.0</order>
|
|
<order species="P1">0.2</order>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.255943E+13</A>
|
|
<b>-2.0</b>
|
|
<E units="cal/mol">5000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>H:1.0 P1:1</reactants>
|
|
<products>R1B:1 R1A:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0003 -->
|
|
<reaction duplicate="yes" reversible="no" id="0003">
|
|
<equation>R1A + R1B =] H + P1</equation>
|
|
<order species="R1B">0.0</order>
|
|
<order species="R1A">3.0</order>
|
|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>1.000000E+06</A>
|
|
<b>0.0</b>
|
|
<E units="cal/mol">20000.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>R1B:1 R1A:1.0</reactants>
|
|
<products>H:1.0 P1:1</products>
|
|
</reaction>
|
|
</reactionData>
|
|
</ctml>
|