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9f21d9b2ef
Set the 'reactions' field of the YAML phase definition for such input files to 'none'. Modify co2_RK_example.* input files so that they can be used for testing.
283 lines
11 KiB
XML
283 lines
11 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase carbondioxide -->
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<phase dim="3" id="carbondioxide">
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<elementArray datasrc="elements.xml">C O H N </elementArray>
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<speciesArray datasrc="#species_data">CO2 H2O H2 CO CH4 O2 N2 </speciesArray>
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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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<moleFractions>CO2:0.99, H2:0.01</moleFractions>
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</state>
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<thermo model="RedlichKwongMFTP">
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<activityCoefficients>
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<pureFluidParameters species="CO2">
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<a_coeff model="linear_a" units="Pa-cm6/mol2">
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6.45714e+12, 0
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</a_coeff>
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<b_coeff units="cm3/mol">
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29.65792
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</b_coeff>
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</pureFluidParameters>
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<pureFluidParameters species="H2O">
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<a_coeff model="linear_a" units="Pa-cm6/mol2">
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1.42674e+13, 0
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</a_coeff>
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<b_coeff units="cm3/mol">
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21.12706
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</b_coeff>
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</pureFluidParameters>
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<pureFluidParameters species="H2">
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<a_coeff model="linear_a" units="Pa-cm6/mol2">
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1.43319e+11, 0
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</a_coeff>
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<b_coeff units="cm3/mol">
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18.42803
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</b_coeff>
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</pureFluidParameters>
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<pureFluidParameters species="CO">
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<a_coeff model="linear_a" units="Pa-cm6/mol2">
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1.6202612e+12, 0
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</a_coeff>
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<b_coeff units="cm3/mol">
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25.83591
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</b_coeff>
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</pureFluidParameters>
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<pureFluidParameters species="CH4">
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<a_coeff model="linear_a" units="Pa-cm6/mol2">
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3.22224e+12, 0
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</a_coeff>
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<b_coeff units="cm3/mol">
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29.8483
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</b_coeff>
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</pureFluidParameters>
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<pureFluidParameters species="O2">
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<a_coeff model="linear_a" units="Pa-cm6/mol2">
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1.73132e+12, 0
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</a_coeff>
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<b_coeff units="cm3/mol">
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22.04783
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</b_coeff>
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</pureFluidParameters>
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<pureFluidParameters species="N2">
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<a_coeff model="linear_a" units="Pa-cm6/mol2">
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1.55976e+12, 0
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</a_coeff>
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<b_coeff units="cm3/mol">
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26.81725
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</b_coeff>
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</pureFluidParameters>
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<crossFluidParameters species2="H2O" species1="CO2">
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<a_coeff model="linear_a" units="Pa-cm6/mol2">
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7.897e+12, 0
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</a_coeff>
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</crossFluidParameters>
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</activityCoefficients>
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</thermo>
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<kinetics model="None" />
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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" P0="100000.0" Tmin="200.0">
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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" P0="100000.0" Tmin="1000.0">
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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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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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<!-- species CO -->
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<species name="CO">
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<atomArray>O:1 C:1 </atomArray>
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<note>TPIS79</note>
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<thermo>
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<NASA Tmax="1000.0" P0="100000.0" Tmin="200.0">
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<floatArray name="coeffs" size="7">
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3.579533470E+00, -6.103536800E-04, 1.016814330E-06, 9.070058840E-10,
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-9.044244990E-13, -1.434408600E+04, 3.508409280E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" P0="100000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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2.715185610E+00, 2.062527430E-03, -9.988257710E-07, 2.300530080E-10,
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-2.036477160E-14, -1.415187240E+04, 7.818687720E+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">98.100</LJ_welldepth>
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<LJ_diameter units="A">3.650</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.950</polarizability>
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<rotRelax>1.800</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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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" P0="100000.0" Tmin="300.0">
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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" P0="100000.0" Tmin="1000.0">
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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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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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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" P0="100000.0" Tmin="200.0">
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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" P0="100000.0" Tmin="1000.0">
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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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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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<!-- species CO2 -->
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<species name="CO2">
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<atomArray>O:2 C:1 </atomArray>
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<note>L 7/88</note>
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<thermo>
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<NASA Tmax="1000.0" P0="100000.0" Tmin="200.0">
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<floatArray name="coeffs" size="7">
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2.356773520E+00, 8.984596770E-03, -7.123562690E-06, 2.459190220E-09,
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-1.436995480E-13, -4.837196970E+04, 9.901052220E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" P0="100000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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3.857460290E+00, 4.414370260E-03, -2.214814040E-06, 5.234901880E-10,
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-4.720841640E-14, -4.875916600E+04, 2.271638060E+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">244.000</LJ_welldepth>
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<LJ_diameter units="A">3.760</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">2.650</polarizability>
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<rotRelax>2.100</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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<!-- species CH4 -->
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<species name="CH4">
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<atomArray>H:4 C:1 </atomArray>
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<note>L 8/88</note>
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<thermo>
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<NASA Tmax="1000.0" P0="100000.0" Tmin="200.0">
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<floatArray name="coeffs" size="7">
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5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08,
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1.666939560E-11, -1.024664760E+04, -4.641303760E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" P0="100000.0" Tmin="1000.0">
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<floatArray name="coeffs" size="7">
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7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09,
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-1.018152300E-13, -9.468344590E+03, 1.843731800E+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">141.400</LJ_welldepth>
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<LJ_diameter units="A">3.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">2.600</polarizability>
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<rotRelax>13.000</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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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" P0="100000.0" Tmin="200.0">
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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" P0="100000.0" Tmin="1000.0">
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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">1.850</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>4.000</rotRelax>
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<dispersion_coefficient units="A5">0.000</dispersion_coefficient>
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<quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
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</transport>
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</species>
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</speciesData>
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</ctml>
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