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cantera/test/data/pdep-test.xml
Ray Speth 5ad656e342 [ck2cti] Fix Chebyshev rate constant when using local quantity units 
Since the leading Chebyshev coefficient has effective units like
log(cm^3/kmol), it needs to be converted directly to the default units of
the CTI file.

Analogous to the fix for PLOG reactions in #435.
2019-02-28 22:37:38 -05:00

590 lines
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<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase gas -->
<phase dim="3" id="gas">
<elementArray datasrc="elements.xml">H C</elementArray>
<speciesArray datasrc="#species_data">
H R1A R1B P1 R2 P2A P2B R3 P3A P3B R4
P4 R5 P5A P5B R6 P6A P6B R7 P7A P7B</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>
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</thermo>
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<b>0.98899999999999999</b>
<E units="kcal/mol">4.114000000</E>
<P units="atm">0.039473684000000002</P>
</Arrhenius>
<Arrhenius>
<A>3.460000E+09</A>
<b>0.442</b>
<E units="kcal/mol">5.463000000</E>
<P units="atm">1.0</P>
</Arrhenius>
<Arrhenius>
<A>1.720000E+11</A>
<b>-0.01</b>
<E units="kcal/mol">7.134000000</E>
<P units="atm">10.0</P>
</Arrhenius>
<Arrhenius>
<A>-7.410000E+27</A>
<b>-5.54</b>
<E units="kcal/mol">12.108000000</E>
<P units="atm">100.0</P>
</Arrhenius>
<Arrhenius>
<A>1.900000E+12</A>
<b>-0.28999999999999998</b>
<E units="kcal/mol">8.306000000</E>
<P units="atm">100.0</P>
</Arrhenius>
</rateCoeff>
<reactants>H:1.0 R3:1</reactants>
<products>P3B:1 P3A:1.0</products>
</reaction>
<!-- reaction 0004 -->
<reaction reversible="yes" type="plog" id="0004">
<equation>H + R4 [=] H + P4</equation>
<rateCoeff>
<Arrhenius>
<A units="cm3/molec/s">2.889338e-17</A>
<b>1.98</b>
<E units="cal/mol">4521.000000</E>
<P units="atm">10.0</P>
</Arrhenius>
</rateCoeff>
<reactants>R4:1 H:1.0</reactants>
<products>H:1.0 P4:1</products>
</reaction>
<!-- reaction 0005 -->
<reaction reversible="yes" type="chebyshev" id="0005">
<equation>R5 + H (+ M) [=] P5A + P5B (+ M)</equation>
<rateCoeff>
<Tmin>300.0</Tmin>
<Tmax>2000.0</Tmax>
<Pmin units="atm">0.0098692326671601278</Pmin>
<Pmax units="atm">98.692326671601279</Pmax>
<floatArray degreeT="4" name="coeffs" degreeP="4">
5.28830e+00, -1.13970e+00, -1.20590e-01, 1.60340e-02,
1.97640e+00, 1.00370e+00, 7.28650e-03, -3.04320e-02,
3.17700e-01, 2.68890e-01, 9.48060e-02, -7.63850e-03,
-3.12850e-02, -3.94120e-02, 4.43750e-02, 1.44580e-02</floatArray>
</rateCoeff>
<reactants>R5:1.0 H:1</reactants>
<products>P5A:1.0 P5B:1</products>
</reaction>
<!-- reaction 0006 -->
<reaction reversible="yes" type="chebyshev" id="0006">
<equation>R6 (+ M) [=] P6A + P6B (+ M)</equation>
<rateCoeff>
<Tmin>290.0</Tmin>
<Tmax>3000.0</Tmax>
<Pmin units="atm">0.0098692326671601278</Pmin>
<Pmax units="atm">98.692326671601279</Pmax>
<floatArray degreeT="6" name="coeffs" degreeP="4">
-1.44280e+01, 2.59970e-01, -2.24320e-02, -2.78700e-03,
2.20630e+01, 4.88090e-01, -3.96430e-02, -5.48110e-03,
-2.32940e-01, 4.01900e-01, -2.60730e-02, -5.04860e-03,
-2.93660e-01, 2.85680e-01, -9.33730e-03, -4.01020e-03,
-2.26210e-01, 1.69190e-01, 4.85810e-03, -2.38030e-03,
-1.43220e-01, 7.71110e-02, 1.27080e-02, -6.41540e-04</floatArray>
</rateCoeff>
<reactants>R6:1.0</reactants>
<products>P6A:1.0 P6B:1</products>
</reaction>
<!-- reaction 0007 -->
<reaction id="0007" reversible="yes" type="chebyshev">
<equation>R7 + H [=] P7A + P7B</equation>
<rateCoeff>
<Tmin>300.0</Tmin>
<Tmax>2000.0</Tmax>
<Pmin units="atm">0.009869232667160128</Pmin>
<Pmax units="atm">98.69232667160128</Pmax>
<floatArray name="coeffs" degreeT="4" degreeP="4">
2.90681e+01, -1.13970e+00, -1.20590e-01, 1.60340e-02,
1.97640e+00, 1.00370e+00, 7.28650e-03, -3.04320e-02,
3.17700e-01, 2.68890e-01, 9.48060e-02, -7.63850e-03,
-3.12850e-02, -3.94120e-02, 4.43750e-02, 1.44580e-02</floatArray>
</rateCoeff>
<reactants>R7:1.0 H:1</reactants>
<products>P7A:1.0 P7B:1</products>
</reaction>
</reactionData>
</ctml>
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