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Added test for handling of explicit reverse rate constants in Chemkin input files

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This commit is contained in:
Ray Speth 2012-08-17 16:42:53 +00:00
parent eb9441182d
commit 7a327abb16
3 changed files with 155 additions and 0 deletions
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15
test/data/explicit-reverse-rate.inp Normal file
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@ -0,0 +1,15 @@
ELEMENTS
H C
END
SPECIES
H
R1A R1B P1
END
REACTIONS
R1A+R1B <=> P1+H 1.0e19 0.0 5000.0
REV/3.9000e12 1.0 6500.0/
END

120
test/data/explicit-reverse-rate.xml Normal file
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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</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 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 reversible="no" id="0001">
<equation>R1A + R1B =] P1 + H</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+16</A>
<b>0.0</b>
<E units="cal/mol">5000.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>R1B:1 R1A:1.0</reactants>
<products>H:1 P1:1.0</products>
</reaction>
<!-- reaction 0002 -->
<reaction reversible="no" id="0002">
<equation>P1 + H =] R1A + R1B</equation>
<rateCoeff>
<Arrhenius>
<A>3.900000E+09</A>
<b>1.0</b>
<E units="cal/mol">6500.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:1 P1:1.0</reactants>
<products>R1B:1 R1A:1.0</products>
</reaction>
</reactionData>
</ctml>

20
test/python/testConvert.py
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@ -123,3 +123,23 @@ class chemkinConverterTest(utilities.CanteraTest):
ref, gas = self.checkConversion('../data/sri-falloff.xml',
'sri-falloff.cti')
self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
def test_explicit_reverse_rate(self):
if os.path.exists('explicit-reverse-rate.cti'):
os.remove('explicit-reverse-rate.cti')
ck2cti.convertMech('../data/explicit-reverse-rate.inp',
thermoFile='../data/dummy-thermo.dat',
outName='explicit-reverse-rate.cti', quiet=True)
ref, gas = self.checkConversion('../data/explicit-reverse-rate.xml',
'explicit-reverse-rate.cti')
self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
# Reactions with explicit reverse rate constants are transformed into
# two irreversible reactions with reactants and products swapped.
Rr = gas.revRateConstants()
self.assertEqual(Rr[0], 0.0)
self.assertEqual(Rr[1], 0.0)
Rstoich = gas.reactantStoichCoeffs()
Pstoich = gas.productStoichCoeffs()
self.assertEqual(list(Rstoich[:,0]), list(Pstoich[:,1]))
self.assertEqual(list(Rstoich[:,1]), list(Pstoich[:,0]))