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https://github.com/Cantera/cantera.git
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Added a test where an unbalanced reaction is detected
This commit is contained in:
Ray Speth
661
test/data/h2o2_unbalancedReaction.xml
Normal file
661
test/data/h2o2_unbalancedReaction.xml
Normal file
@@ -0,0 +1,661 @@
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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase ohmech -->
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<phase dim="3" id="ohmech">
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<elementArray datasrc="elements.xml">O H Ar </elementArray>
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<speciesArray datasrc="#species_data">H2 H O O2 OH H2O HO2 H2O2 AR </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">300.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="Mix"/>
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</phase>
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<!-- phase ohmech-multi -->
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<phase dim="3" id="ohmech-multi">
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<elementArray datasrc="elements.xml">O H Ar </elementArray>
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<speciesArray datasrc="#species_data">H2 H O O2 OH H2O HO2 H2O2 AR </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">300.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="Multi"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species H2 -->
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<species name="H2">
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<atomArray>H:2 </atomArray>
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<note>TPIS78</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
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-7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
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2.002553760E-14, -9.501589220E+02, -3.205023310E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">38.000</LJ_welldepth>
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<LJ_diameter units="A">2.920</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.790</polarizability>
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<rotRelax>280.000</rotRelax>
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</transport>
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</species>
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<!-- species H -->
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<species name="H">
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<atomArray>H:1 </atomArray>
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<note>L 7/88</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
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-9.277323320E-22, 2.547365990E+04, -4.466828530E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
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4.981973570E-22, 2.547365990E+04, -4.466829140E-01</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">atom</string>
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<LJ_welldepth units="K">145.000</LJ_welldepth>
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<LJ_diameter units="A">2.050</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species O -->
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<species name="O">
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<atomArray>O:1 </atomArray>
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<note>L 1/90</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
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2.112659710E-12, 2.912225920E+04, 2.051933460E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11,
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1.228336910E-15, 2.921757910E+04, 4.784338640E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">atom</string>
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<LJ_welldepth units="K">80.000</LJ_welldepth>
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<LJ_diameter units="A">2.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species O2 -->
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<species name="O2">
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<atomArray>O:2 </atomArray>
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<note>TPIS89</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
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3.243728370E-12, -1.063943560E+03, 3.657675730E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10,
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-2.167177940E-14, -1.088457720E+03, 5.453231290E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<!-- species OH -->
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<species name="OH">
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<atomArray>H:1 O:1 </atomArray>
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<note>RUS 78</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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||||
3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09,
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1.364114700E-12, 3.615080560E+03, -1.039254580E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11,
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1.174123760E-14, 3.858657000E+03, 4.476696100E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">80.000</LJ_welldepth>
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<LJ_diameter units="A">2.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species H2O -->
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<species name="H2O">
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<atomArray>H:2 O:1 </atomArray>
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<note>L 8/89</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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||||
4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
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||||
1.771978170E-12, -3.029372670E+04, -8.490322080E-01</floatArray>
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||||
</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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||||
3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11,
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||||
1.682009920E-14, -3.000429710E+04, 4.966770100E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">nonlinear</string>
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<LJ_welldepth units="K">572.400</LJ_welldepth>
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<LJ_diameter units="A">2.600</LJ_diameter>
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||||
<dipoleMoment units="Debye">1.840</dipoleMoment>
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||||
<polarizability units="A3">0.000</polarizability>
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||||
<rotRelax>4.000</rotRelax>
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</transport>
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</species>
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<!-- species HO2 -->
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<species name="HO2">
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<atomArray>H:1 O:2 </atomArray>
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<note>L 5/89</note>
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<thermo>
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||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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||||
<floatArray name="coeffs" size="7">
|
||||
4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08,
|
||||
9.292251240E-12, 2.948080400E+02, 3.716662450E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10,
|
||||
-1.079085350E-14, 1.118567130E+02, 3.785102150E+00</floatArray>
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||||
</NASA>
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</thermo>
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||||
<transport model="gas_transport">
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<string title="geometry">nonlinear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
|
||||
<LJ_diameter units="A">3.460</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
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<rotRelax>1.000</rotRelax>
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</transport>
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</species>
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<!-- species H2O2 -->
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<species name="H2O2">
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<atomArray>H:2 O:2 </atomArray>
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<note>L 7/88</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08,
|
||||
8.624543630E-12, -1.770258210E+04, 3.435050740E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10,
|
||||
-2.879083050E-14, -1.786178770E+04, 2.916156620E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
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<transport model="gas_transport">
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<string title="geometry">nonlinear</string>
|
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<LJ_welldepth units="K">107.400</LJ_welldepth>
|
||||
<LJ_diameter units="A">3.460</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>3.800</rotRelax>
|
||||
</transport>
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</species>
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||||
|
||||
<!-- species AR -->
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||||
<species name="AR">
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||||
<atomArray>Ar:1 </atomArray>
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<note>120186</note>
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<thermo>
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||||
<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>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K">136.500</LJ_welldepth>
|
||||
<LJ_diameter units="A">3.330</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction 0001 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0001">
|
||||
<equation>2 O + M [=] O2 + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.200000E+11</A>
|
||||
<b>-1</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.83 H2:2.4 H2O:15.4 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>O:2.0</reactants>
|
||||
<products>O2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0002 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0002">
|
||||
<equation>O + H + M [=] OH + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>5.000000E+11</A>
|
||||
<b>-1</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.7 H2:2 H2O:6 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 O:1.0</reactants>
|
||||
<products>OH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0003 -->
|
||||
<reaction reversible="yes" id="0003">
|
||||
<equation>O + H2 [=] H + OH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.870000E+01</A>
|
||||
<b>2.7000000000000002</b>
|
||||
<E units="cal/mol">6260.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 O:1.0</reactants>
|
||||
<products>H:1.0 OH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0004 -->
|
||||
<reaction reversible="yes" id="0004">
|
||||
<equation>O + HO2 [=] OH + O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.000000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:1 O:1.0</reactants>
|
||||
<products>O2:1 OH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0005 -->
|
||||
<reaction reversible="yes" id="0005">
|
||||
<equation>O + H2O2 [=] OH + HO2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>9.630000E+03</A>
|
||||
<b>2</b>
|
||||
<E units="cal/mol">4000.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2O2:1 O:1.0</reactants>
|
||||
<products>HO2:1 OH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0006 -->
|
||||
<reaction reversible="yes" id="0006">
|
||||
<equation>H + 2 O2 [=] HO2 + O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.080000E+13</A>
|
||||
<b>-1.24</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 O2:2.0</reactants>
|
||||
<products>HO2:1.0 O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0007 -->
|
||||
<reaction reversible="yes" id="0007">
|
||||
<equation>H + O2 + H2O [=] HO2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.126000E+13</A>
|
||||
<b>-0.76000000000000001</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 H2O:1 O2:1</reactants>
|
||||
<products>H2O:1 HO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0008 -->
|
||||
<reaction reversible="yes" id="0008">
|
||||
<equation>H + O2 + AR [=] HO2 + AR</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>7.000000E+11</A>
|
||||
<b>-0.80000000000000004</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 AR:1 O2:1</reactants>
|
||||
<products>AR:1 HO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0009 -->
|
||||
<reaction reversible="yes" id="0009">
|
||||
<equation>H + O2 [=] O + OH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.650000E+13</A>
|
||||
<b>-0.67069999999999996</b>
|
||||
<E units="cal/mol">17041.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 O2:1</reactants>
|
||||
<products>O:1.0 OH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0010 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0010">
|
||||
<equation>2 H + M [=] H2 + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+12</A>
|
||||
<b>-1</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.63 H2:0 H2O:0 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>H:2.0</reactants>
|
||||
<products>H2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0011 -->
|
||||
<reaction reversible="yes" id="0011">
|
||||
<equation>2 H + H2 [=] 2 H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>9.000000E+10</A>
|
||||
<b>-0.59999999999999998</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 H:2.0</reactants>
|
||||
<products>H2:2.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0012 -->
|
||||
<reaction reversible="yes" id="0012">
|
||||
<equation>2 H + H2O [=] H2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>6.000000E+13</A>
|
||||
<b>-1.25</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:2.0 H2O:1</reactants>
|
||||
<products>H2:1.0 H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0013 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0013">
|
||||
<equation>H + O2 + M [=] H2O + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.200000E+16</A>
|
||||
<b>-2</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.38 H2:0.73 H2O:3.65 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 O2:1</reactants>
|
||||
<products>H2O:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0014 -->
|
||||
<reaction reversible="yes" id="0014">
|
||||
<equation>H + HO2 [=] O + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.970000E+09</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">671.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 HO2:1</reactants>
|
||||
<products>H2O:1 O:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0015 -->
|
||||
<reaction reversible="yes" id="0015">
|
||||
<equation>H + HO2 [=] O2 + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>4.480000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">1068.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 HO2:1</reactants>
|
||||
<products>H2:1 O2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0016 -->
|
||||
<reaction reversible="yes" id="0016">
|
||||
<equation>H + HO2 [=] 2 OH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>8.400000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">635.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 HO2:1</reactants>
|
||||
<products>OH:2.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0017 -->
|
||||
<reaction reversible="yes" id="0017">
|
||||
<equation>H + H2O2 [=] HO2 + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.210000E+04</A>
|
||||
<b>2</b>
|
||||
<E units="cal/mol">5200.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 H2O2:1</reactants>
|
||||
<products>H2:1 HO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0018 -->
|
||||
<reaction reversible="yes" id="0018">
|
||||
<equation>H + H2O2 [=] OH + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">3600.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 H2O2:1</reactants>
|
||||
<products>H2O:1 OH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0019 -->
|
||||
<reaction reversible="yes" id="0019">
|
||||
<equation>OH + H2 [=] H + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.160000E+05</A>
|
||||
<b>1.51</b>
|
||||
<E units="cal/mol">3430.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 OH:1.0</reactants>
|
||||
<products>H:1.0 H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0020 -->
|
||||
<reaction reversible="yes" type="falloff" id="0020">
|
||||
<equation>2 OH (+ M) [=] H2O2 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>7.400000E+10</A>
|
||||
<b>-0.37</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A>2.300000E+12</A>
|
||||
<b>-0.90000000000000002</b>
|
||||
<E units="cal/mol">-1700.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.7 H2:2 H2O:6 </efficiencies>
|
||||
<falloff type="Troe">0.7346 94 1756 5182 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>OH:2.0</reactants>
|
||||
<products>H2O2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0021 -->
|
||||
<reaction reversible="yes" id="0021">
|
||||
<equation>2 OH [=] O + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.570000E+01</A>
|
||||
<b>2.3999999999999999</b>
|
||||
<E units="cal/mol">-2110.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>OH:2.0</reactants>
|
||||
<products>H2O:1 O:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0022 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0022">
|
||||
<equation>OH + HO2 [=] O2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.450000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">-500.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:1 OH:1.0</reactants>
|
||||
<products>H2O:1 O2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0023 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0023">
|
||||
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.000000E+09</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">427.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2O2:1 OH:1.0</reactants>
|
||||
<products>H2O:1 HO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0024 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0024">
|
||||
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.700000E+15</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">29410.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2O2:1 OH:1.0</reactants>
|
||||
<products>H2O:1 HO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0025 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0025">
|
||||
<equation>2 HO2 [=] O2 + H2O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+08</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">-1630.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:2.0</reactants>
|
||||
<products>O2:1.0 H2O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0026 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0026">
|
||||
<equation>2 HO2 [=] O2 + H2O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>4.200000E+11</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">12000.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:2.0</reactants>
|
||||
<products>O2:1.0 H2O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0027 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0027">
|
||||
<equation>OH + HO2 [=] O2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>5.000000E+12</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">17330.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:1 OH:1.0</reactants>
|
||||
<products>H2O:1 O2:1.0</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
@@ -38,6 +38,10 @@ class ImportTest(unittest.TestCase):
|
||||
gas = ct.GRI30()
|
||||
self.check(gas, 'gri30', 300, 101325, 53, 5)
|
||||
|
||||
def test_checkReactionBalance(self):
|
||||
self.assertRaises(Exception,
|
||||
lambda: ct.IdealGasMix('../data/h2o2_unbalancedReaction.xml'))
|
||||
|
||||
|
||||
class BasicTest(unittest.TestCase):
|
||||
@classmethod
|
||||
|
||||
Reference in New Issue
Block a user