296 lines
16 KiB
XML
296 lines
16 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
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<?xml-stylesheet type="text/xsl" href="ctml.xslt"?>
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<ctml xmlns="http://www.cantera.org"
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xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.cantera.org /Users/dgg/ctml.xsd">
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<!-- generated from air.inp by ck2ctml. -->
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<!-- transport data from ../transport/gri30_tran.dat. -->
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<phase id="air">
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<state>
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<temperature units="K">300</temperature>
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<pressure units="atm">1</pressure>
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<moleFractions>O:1.0</moleFractions>
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</state>
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<thermo model="IdealGas"/>
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<elementArray datasrc="elements.xml"> O N Ar </elementArray>
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<speciesArray datasrc="#air_species_data"> O O2 N NO NO2 N2O N2 AR </speciesArray>
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<reactionArray datasrc="#air_rxn_data">
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<include max="8" min="1" prefix="air_rxn_"/>
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</reactionArray>
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<kinetics model="GasKinetics"/>
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</phase>
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<!-- species data -->
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<speciesData id="air_species_data">
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<!-- O -->
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<species id="air_s_O" name="O">
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<note>L 1/90</note>
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<atomArray> O:1 </atomArray>
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<thermo>
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<NASA Tmax="3500" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low"> 3.168267100E+00,
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-3.279318840E-03, 6.643063960E-06,
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-6.128066240E-09, 2.112659710E-12,
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2.912225920E+04, 2.051933460E+00 </floatArray>
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<floatArray size="7" title="high">
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2.569420780E+00, -8.597411370E-05,
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4.194845890E-08, -1.001777990E-11,
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1.228336910E-15, 2.921757910E+04,
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4.784338640E+00 </floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">atom</string>
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<float title="LJ_welldepth" units="Kelvin">8.000000000E+01</float>
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<float title="LJ_diameter" units="A">2.750000000E+00</float>
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</transport>
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</species>
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<!-- O2 -->
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<species id="air_s_O2" name="O2">
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<note>TPIS89</note>
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<atomArray> O:2 </atomArray>
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<thermo>
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<NASA Tmax="3500" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low"> 3.782456360E+00,
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-2.996734160E-03, 9.847302010E-06,
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-9.681295090E-09, 3.243728370E-12,
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-1.063943560E+03, 3.657675730E+00 </floatArray>
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<floatArray size="7" title="high">
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3.282537840E+00, 1.483087540E-03,
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-7.579666690E-07, 2.094705550E-10,
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-2.167177940E-14, -1.088457720E+03,
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5.453231290E+00 </floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">linear</string>
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<float title="LJ_welldepth" units="Kelvin">1.074000000E+02</float>
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<float title="LJ_diameter" units="A">3.458000000E+00</float>
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<float title="polarizability" units="A^3">1.600000000E+00</float>
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<float title="rotRelax">3.800000000E+00</float>
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</transport>
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</species>
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<!-- N -->
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<species id="air_s_N" name="N">
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<note>L 6/88</note>
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<atomArray> N:1 </atomArray>
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<thermo>
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<NASA Tmax="6000" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low"> 2.500000000E+00,
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0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00,
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5.610463700E+04, 4.193908700E+00 </floatArray>
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<floatArray size="7" title="high">
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2.415942900E+00, 1.748906500E-04,
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-1.190236900E-07, 3.022624500E-11,
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-2.036098200E-15, 5.613377300E+04,
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4.649609600E+00 </floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">atom</string>
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<float title="LJ_welldepth" units="Kelvin">7.140000000E+01</float>
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<float title="LJ_diameter" units="A">3.298000000E+00</float>
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</transport>
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</species>
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<!-- NO -->
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<species id="air_s_NO" name="NO">
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<note>RUS 78</note>
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<atomArray> N:1 O:1 </atomArray>
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<thermo>
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<NASA Tmax="6000" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low"> 4.218476300E+00,
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-4.638976000E-03, 1.104102200E-05,
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-9.336135400E-09, 2.803577000E-12,
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9.844623000E+03, 2.280846400E+00 </floatArray>
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<floatArray size="7" title="high">
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3.260605600E+00, 1.191104300E-03,
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-4.291704800E-07, 6.945766900E-11,
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-4.033609900E-15, 9.920974600E+03,
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6.369302700E+00 </floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">linear</string>
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<float title="LJ_welldepth" units="Kelvin">9.753000000E+01</float>
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<float title="LJ_diameter" units="A">3.621000000E+00</float>
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<float title="polarizability" units="A^3">1.760000000E+00</float>
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<float title="rotRelax">4.000000000E+00</float>
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</transport>
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</species>
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<!-- NO2 -->
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<species id="air_s_NO2" name="NO2">
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<note>L 7/88</note>
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<atomArray> N:1 O:2 </atomArray>
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<thermo>
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<NASA Tmax="6000" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low"> 3.944031200E+00,
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-1.585429000E-03, 1.665781200E-05,
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-2.047542600E-08, 7.835056400E-12,
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2.896617900E+03, 6.311991700E+00 </floatArray>
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<floatArray size="7" title="high">
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4.884754200E+00, 2.172395600E-03,
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-8.280690600E-07, 1.574751000E-10,
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-1.051089500E-14, 2.316498300E+03,
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-1.174169500E-01 </floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">nonlinear</string>
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<float title="LJ_welldepth" units="Kelvin">2.000000000E+02</float>
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<float title="LJ_diameter" units="A">3.500000000E+00</float>
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<float title="rotRelax">1.000000000E+00</float>
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</transport>
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</species>
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<!-- N2O -->
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<species id="air_s_N2O" name="N2O">
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<note>L 7/88</note>
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<atomArray> N:2 O:1 </atomArray>
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<thermo>
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<NASA Tmax="6000" Tmid="1000" Tmin="200">
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<floatArray size="7" title="low"> 2.257150200E+00,
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1.130472800E-02, -1.367131900E-05,
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9.681980600E-09, -2.930718200E-12,
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8.741774400E+03, 1.075799200E+01 </floatArray>
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<floatArray size="7" title="high">
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4.823072900E+00, 2.627025100E-03,
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-9.585087400E-07, 1.600071200E-10,
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-9.775230300E-15, 8.073404800E+03,
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-2.201720700E+00 </floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">linear</string>
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<float title="LJ_welldepth" units="Kelvin">2.324000000E+02</float>
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<float title="LJ_diameter" units="A">3.828000000E+00</float>
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<float title="rotRelax">1.000000000E+00</float>
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</transport>
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</species>
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<!-- N2 -->
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<species id="air_s_N2" name="N2">
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<note>121286</note>
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<atomArray> N:2 </atomArray>
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<thermo>
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<NASA Tmax="5000" Tmid="1000" Tmin="300">
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<floatArray size="7" title="low"> 3.298677000E+00,
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1.408240400E-03, -3.963222000E-06,
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5.641515000E-09, -2.444854000E-12,
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-1.020899900E+03, 3.950372000E+00 </floatArray>
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<floatArray size="7" title="high">
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2.926640000E+00, 1.487976800E-03,
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-5.684760000E-07, 1.009703800E-10,
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-6.753351000E-15, -9.227977000E+02,
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5.980528000E+00 </floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">linear</string>
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<float title="LJ_welldepth" units="Kelvin">9.753000000E+01</float>
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<float title="LJ_diameter" units="A">3.621000000E+00</float>
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<float title="polarizability" units="A^3">1.760000000E+00</float>
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<float title="rotRelax">4.000000000E+00</float>
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</transport>
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</species>
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<!-- AR -->
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<species id="air_s_AR" name="AR">
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<note>120186</note>
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<atomArray> Ar:1 </atomArray>
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<thermo>
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<NASA Tmax="5000" Tmid="1000" Tmin="300">
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<floatArray size="7" title="low"> 2.500000000E+00,
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0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00,
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-7.453750000E+02, 4.366000000E+00 </floatArray>
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<floatArray size="7" title="high">
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2.500000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, -7.453750000E+02,
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4.366000000E+00 </floatArray>
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</NASA>
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</thermo>
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<transport>
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<string title="geometry">atom</string>
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<float title="LJ_welldepth" units="Kelvin">1.365000000E+02</float>
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<float title="LJ_diameter" units="A">3.330000000E+00</float>
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</transport>
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</species>
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</speciesData>
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<!-- reaction data -->
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<reactionData id="air_rxn_data">
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<!-- air reaction 1 -->
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<reaction id="air_rxn_1" reversible="yes" type="threeBody">
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<equation>2 O + M [=] O2 + M</equation>
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<reactants> O:2 </reactants>
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<products> O2:1 </products>
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<rateCoeff Eunits="cal/mol" units="mol,cm,s">
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<Arrhenius order="3">1.2e+17 -1 0</Arrhenius>
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<efficiencies default="1"> AR:0.83 </efficiencies>
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</rateCoeff>
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</reaction>
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<!-- air reaction 2 -->
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<reaction id="air_rxn_2" reversible="yes">
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<equation>N + NO [=] N2 + O</equation>
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<reactants> N:1 NO:1 </reactants>
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<products> N2:1 O:1 </products>
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<rateCoeff Eunits="cal/mol" units="mol,cm,s">
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<Arrhenius order="2">2.7e+13 0 355</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- air reaction 3 -->
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<reaction id="air_rxn_3" reversible="yes">
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<equation>N + O2 [=] NO + O</equation>
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<reactants> N:1 O2:1 </reactants>
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<products> NO:1 O:1 </products>
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<rateCoeff Eunits="cal/mol" units="mol,cm,s">
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<Arrhenius order="2">9e+09 1 6500</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- air reaction 4 -->
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<reaction id="air_rxn_4" reversible="yes">
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<equation>N2O + O [=] N2 + O2</equation>
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<reactants> N2O:1 O:1 </reactants>
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<products> N2:1 O2:1 </products>
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<rateCoeff Eunits="cal/mol" units="mol,cm,s">
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<Arrhenius order="2">1.4e+12 0 10810</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- air reaction 5 -->
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<reaction id="air_rxn_5" reversible="yes">
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<equation>N2O + O [=] 2 NO</equation>
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<reactants> N2O:1 O:1 </reactants>
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<products> NO:2 </products>
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<rateCoeff Eunits="cal/mol" units="mol,cm,s">
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<Arrhenius order="2">2.9e+13 0 23150</Arrhenius>
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</rateCoeff>
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</reaction>
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<!-- air reaction 6 -->
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<reaction id="air_rxn_6" reversible="yes" type="falloff">
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<equation>N2O (+ M) [=] N2 + O (+ M)</equation>
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<reactants> N2O:1 </reactants>
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<products> N2:1 O:1 </products>
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<rateCoeff Eunits="cal/mol" units="mol,cm,s">
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<Arrhenius order="1">7.91e+10 0 56020</Arrhenius>
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<Arrhenius order="2">6.37e+14 0 56640</Arrhenius>
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<falloff type="Lindemann"/>
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<efficiencies default="1"> AR:0.625 </efficiencies>
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</rateCoeff>
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</reaction>
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<!-- air reaction 7 -->
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<reaction id="air_rxn_7" reversible="yes" type="threeBody">
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<equation>NO + O + M [=] NO2 + M</equation>
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<reactants> NO:1 O:1 </reactants>
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<products> NO2:1 </products>
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<rateCoeff Eunits="cal/mol" units="mol,cm,s">
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<Arrhenius order="3">1.06e+20 -1.41 0</Arrhenius>
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<efficiencies default="1"> AR:0.7 </efficiencies>
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</rateCoeff>
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</reaction>
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<!-- air reaction 8 -->
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<reaction id="air_rxn_8" reversible="yes">
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<equation>NO2 + O [=] NO + O2</equation>
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<reactants> NO2:1 O:1 </reactants>
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<products> NO:1 O2:1 </products>
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<rateCoeff Eunits="cal/mol" units="mol,cm,s">
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<Arrhenius order="2">3.9e+12 0 -240</Arrhenius>
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</rateCoeff>
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</reaction>
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</reactionData>
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</ctml>
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