Fixed conflict between copies of noxNeg.xml for negATest
The test should run using noxNeg.cti or noxNeg_blessed.xml. In the former case, a comparision can be made between the resulting noxNeg.xml and noxNeg_blessed.xml.
This commit is contained in:
Ray Speth
parent
14dc965e99
commit
99ededf824
3 changed files with 2 additions and 516 deletions
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@ -13,7 +13,7 @@ int main(int argc, char** argv)
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try {
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if (argc != 2) {
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cout << "Error: no input file specified.\n"
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"Choose either 'noxNeg.cti' or 'noxNegTest.xml" << endl;
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"Choose either 'noxNeg.cti' or 'noxNeg_blessed.xml" << endl;
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exit(-1);
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}
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std::string infile(argv[1]);
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@ -1,514 +0,0 @@
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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 air -->
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<phase dim="3" id="air">
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<elementArray datasrc="elements.xml">O H N Ar </elementArray>
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<speciesArray datasrc="#species_data">O O2 N NO NO2 N2O N2 NH H H2O NH2 AR </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">900.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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<moleFractions>O2:0.21, N2:0.78, AR:0.01</moleFractions>
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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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<!-- species definitions -->
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<speciesData id="species_data">
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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 N -->
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<species name="N">
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<atomArray>N:1 </atomArray>
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<note>L 6/88</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, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 5.610463700E+04, 4.193908700E+00</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11,
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-2.036098200E-15, 5.613377300E+04, 4.649609600E+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">71.400</LJ_welldepth>
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<LJ_diameter units="A">3.300</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 NO -->
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<species name="NO">
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<atomArray>O:1 N: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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4.218476300E+00, -4.638976000E-03, 1.104102200E-05, -9.336135400E-09,
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2.803577000E-12, 9.844623000E+03, 2.280846400E+00</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11,
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-4.033609900E-15, 9.920974600E+03, 6.369302700E+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">97.530</LJ_welldepth>
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<LJ_diameter units="A">3.620</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.760</polarizability>
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<rotRelax>4.000</rotRelax>
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</transport>
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</species>
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<!-- species NO2 -->
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<species name="NO2">
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<atomArray>O:2 N: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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3.944031200E+00, -1.585429000E-03, 1.665781200E-05, -2.047542600E-08,
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7.835056400E-12, 2.896617900E+03, 6.311991700E+00</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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4.884754200E+00, 2.172395600E-03, -8.280690600E-07, 1.574751000E-10,
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-1.051089500E-14, 2.316498300E+03, -1.174169500E-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">nonlinear</string>
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<LJ_welldepth units="K">200.000</LJ_welldepth>
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<LJ_diameter units="A">3.500</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>1.000</rotRelax>
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</transport>
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</species>
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<!-- species N2O -->
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<species name="N2O">
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<atomArray>O:1 N: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">
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<floatArray name="coeffs" size="7">
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2.257150200E+00, 1.130472800E-02, -1.367131900E-05, 9.681980600E-09,
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-2.930718200E-12, 8.741774400E+03, 1.075799200E+01</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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4.823072900E+00, 2.627025100E-03, -9.585087400E-07, 1.600071200E-10,
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-9.775230300E-15, 8.073404800E+03, -2.201720700E+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">232.400</LJ_welldepth>
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<LJ_diameter units="A">3.830</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>1.000</rotRelax>
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</transport>
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</species>
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<!-- species N2 -->
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<species name="N2">
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<atomArray>N:2 </atomArray>
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<note>121286</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09,
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-2.444854000E-12, -1.020899900E+03, 3.950372000E+00</floatArray>
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</NASA>
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<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10,
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-6.753351000E-15, -9.227977000E+02, 5.980528000E+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">97.530</LJ_welldepth>
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<LJ_diameter units="A">3.620</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.760</polarizability>
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<rotRelax>4.000</rotRelax>
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</transport>
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</species>
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<!-- species NH -->
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<species name="NH">
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<atomArray>H:1 N:1 </atomArray>
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<note>And94: Obtained from grimech</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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3.492908500E+00, 3.117919800E-04, -1.489048400E-06, 2.481644200E-09,
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-1.035696700E-12, 4.188062900E+04, 1.848327800E+00</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.783692800E+00, 1.329843000E-03, -4.247804700E-07, 7.834850100E-11,
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-5.504447000E-15, 4.212084800E+04, 5.740779900E+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">2.650</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>4.000</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 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 NH2 -->
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<species name="NH2">
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<atomArray>H:2 N:1 </atomArray>
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<note>And89</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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4.204002900E+00, -2.106138500E-03, 7.106834800E-06, -5.611519700E-09,
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1.644071700E-12, 2.188591000E+04, -1.418424800E-01</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.834742100E+00, 3.207308200E-03, -9.339080400E-07, 1.370295300E-10,
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-7.920614400E-15, 2.217195700E+04, 6.520416300E+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">80.000</LJ_welldepth>
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<LJ_diameter units="A">2.650</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">2.260</polarizability>
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<rotRelax>4.000</rotRelax>
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</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">
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<floatArray name="coeffs" size="7">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, -7.453750000E+02, 4.366000000E+00</floatArray>
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</NASA>
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<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, -7.453750000E+02, 4.366000000E+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">136.500</LJ_welldepth>
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<LJ_diameter units="A">3.330</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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</speciesData>
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<reactionData id="reaction_data">
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|
||||
<!-- reaction 0001 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0001">
|
||||
<equation>NH + NO [=] N2O + H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.940000E+11</A>
|
||||
<b>-0.40000000000000002</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>NH:1.0 NO:1</reactants>
|
||||
<products>H:1 N2O:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0002 -->
|
||||
<reaction duplicate="yes" reversible="yes" negative_A="yes" id="0002">
|
||||
<equation>NH + NO [=] N2O + H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>-2.160000E+10</A>
|
||||
<b>-0.23000000000000001</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>NH:1.0 NO:1</reactants>
|
||||
<products>H:1 N2O:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0003 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0003">
|
||||
<equation>NH2 + NO [=] N2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+13</A>
|
||||
<b>-1.25</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>NO:1 NH2:1.0</reactants>
|
||||
<products>N2:1.0 H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0004 -->
|
||||
<reaction duplicate="yes" reversible="yes" negative_A="yes" id="0004">
|
||||
<equation>NH2 + NO [=] N2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>-2.800000E+10</A>
|
||||
<b>-0.55000000000000004</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>NO:1 NH2:1.0</reactants>
|
||||
<products>N2:1.0 H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0005 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0005">
|
||||
<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 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>O:2.0</reactants>
|
||||
<products>O2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0006 -->
|
||||
<reaction reversible="yes" id="0006">
|
||||
<equation>N + NO [=] N2 + O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.700000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">355.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>NO:1 N:1.0</reactants>
|
||||
<products>N2:1.0 O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0007 -->
|
||||
<reaction reversible="yes" id="0007">
|
||||
<equation>N + O2 [=] NO + O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>9.000000E+06</A>
|
||||
<b>1</b>
|
||||
<E units="cal/mol">6500.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>O2:1 N:1.0</reactants>
|
||||
<products>O:1 NO:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0008 -->
|
||||
<reaction reversible="yes" id="0008">
|
||||
<equation>N2O + O [=] N2 + O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.400000E+09</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">10810.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>N2O:1.0 O:1</reactants>
|
||||
<products>N2:1.0 O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0009 -->
|
||||
<reaction reversible="yes" id="0009">
|
||||
<equation>N2O + O [=] 2 NO</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.900000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">23150.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>N2O:1.0 O:1</reactants>
|
||||
<products>NO:2.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0010 -->
|
||||
<reaction reversible="yes" type="falloff" id="0010">
|
||||
<equation>N2O (+ M) [=] N2 + O (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>7.910000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">56020.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A>6.370000E+11</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">56640.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.625 </efficiencies>
|
||||
<falloff type="Lindemann"/>
|
||||
</rateCoeff>
|
||||
<reactants>N2O:1.0</reactants>
|
||||
<products>N2:1.0 O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0011 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0011">
|
||||
<equation>NO + O + M [=] NO2 + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.060000E+14</A>
|
||||
<b>-1.4099999999999999</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.7 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>O:1 NO:1.0</reactants>
|
||||
<products>NO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0012 -->
|
||||
<reaction reversible="yes" id="0012">
|
||||
<equation>NO2 + O [=] NO + O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.900000E+09</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">-240.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>O:1 NO2:1.0</reactants>
|
||||
<products>O2:1 NO:1.0</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
|
|
@ -12,7 +12,7 @@ testName="negATest"
|
|||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./negATest noxNeg.xml > output.txt
|
||||
./negATest noxNeg_blessed.xml > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue