406 lines
No EOL
14 KiB
XML
406 lines
No EOL
14 KiB
XML
<?xml version="1.0"?>
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<ctml>
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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">
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O O2 N NO NO2 N2O N2 AR
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</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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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3.168267100E+00, -3.279318840E-03, 6.643063960E-06,
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-6.128066240E-09, 2.112659710E-12, 2.912225920E+04,
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2.051933460E+00
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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2.569420780E+00, -8.597411370E-05, 4.194845890E-08,
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-1.001777990E-11, 1.228336910E-15, 2.921757910E+04,
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4.784338640E+00
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</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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<LJ_welldepth units="Kelvin">8.000000000E+01</LJ_welldepth>
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<LJ_diameter units="A">2.750000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>0.000000000E+00</rotRelax>
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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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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3.782456360E+00, -2.996734160E-03, 9.847302010E-06,
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-9.681295090E-09, 3.243728370E-12, -1.063943560E+03,
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3.657675730E+00
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</floatArray>
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</NASA>
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<NASA Tmax="3500" Tmin="1000">
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<floatArray size="7" title="coeffs">
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3.282537840E+00, 1.483087540E-03, -7.579666690E-07,
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2.094705550E-10, -2.167177940E-14, -1.088457720E+03,
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5.453231290E+00
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</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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<LJ_welldepth units="Kelvin">1.074000000E+02</LJ_welldepth>
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<LJ_diameter units="A">3.458000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">1.600000000E+00</polarizability>
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<rotRelax>3.800000000E+00</rotRelax>
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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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, 5.610463700E+04,
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4.193908700E+00
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</floatArray>
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</NASA>
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<NASA Tmax="6000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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2.415942900E+00, 1.748906500E-04, -1.190236900E-07,
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3.022624500E-11, -2.036098200E-15, 5.613377300E+04,
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4.649609600E+00
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</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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<LJ_welldepth units="Kelvin">7.140000000E+01</LJ_welldepth>
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<LJ_diameter units="A">3.298000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>0.000000000E+00</rotRelax>
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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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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4.218476300E+00, -4.638976000E-03, 1.104102200E-05,
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-9.336135400E-09, 2.803577000E-12, 9.844623000E+03,
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2.280846400E+00
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</floatArray>
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</NASA>
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<NASA Tmax="6000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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3.260605600E+00, 1.191104300E-03, -4.291704800E-07,
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6.945766900E-11, -4.033609900E-15, 9.920974600E+03,
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6.369302700E+00
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</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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<LJ_welldepth units="Kelvin">9.753000000E+01</LJ_welldepth>
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<LJ_diameter units="A">3.621000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">1.760000000E+00</polarizability>
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<rotRelax>4.000000000E+00</rotRelax>
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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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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3.944031200E+00, -1.585429000E-03, 1.665781200E-05,
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-2.047542600E-08, 7.835056400E-12, 2.896617900E+03,
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6.311991700E+00
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</floatArray>
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</NASA>
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<NASA Tmax="6000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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4.884754200E+00, 2.172395600E-03, -8.280690600E-07,
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1.574751000E-10, -1.051089500E-14, 2.316498300E+03,
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-1.174169500E-01
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</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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<LJ_welldepth units="Kelvin">2.000000000E+02</LJ_welldepth>
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<LJ_diameter units="A">3.500000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>1.000000000E+00</rotRelax>
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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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="200">
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<floatArray size="7" title="coeffs">
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2.257150200E+00, 1.130472800E-02, -1.367131900E-05,
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9.681980600E-09, -2.930718200E-12, 8.741774400E+03,
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1.075799200E+01
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</floatArray>
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</NASA>
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<NASA Tmax="6000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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4.823072900E+00, 2.627025100E-03, -9.585087400E-07,
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1.600071200E-10, -9.775230300E-15, 8.073404800E+03,
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-2.201720700E+00
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</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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<LJ_welldepth units="Kelvin">2.324000000E+02</LJ_welldepth>
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<LJ_diameter units="A">3.828000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>1.000000000E+00</rotRelax>
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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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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3.298677000E+00, 1.408240400E-03, -3.963222000E-06,
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5.641515000E-09, -2.444854000E-12, -1.020899900E+03,
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3.950372000E+00
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</floatArray>
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</NASA>
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<NASA Tmax="5000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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2.926640000E+00, 1.487976800E-03, -5.684760000E-07,
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1.009703800E-10, -6.753351000E-15, -9.227977000E+02,
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5.980528000E+00
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</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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<LJ_welldepth units="Kelvin">9.753000000E+01</LJ_welldepth>
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<LJ_diameter units="A">3.621000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">1.760000000E+00</polarizability>
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<rotRelax>4.000000000E+00</rotRelax>
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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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<charge>0.000000000E+00</charge>
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<thermo>
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<NASA Tmax="1000" Tmin="300">
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<floatArray size="7" title="coeffs">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
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4.366000000E+00
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</floatArray>
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</NASA>
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<NASA Tmax="5000" Tmin="1000">
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<floatArray size="7" title="coeffs">
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2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
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4.366000000E+00
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</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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<LJ_welldepth units="Kelvin">1.365000000E+02</LJ_welldepth>
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<LJ_diameter units="A">3.330000000E+00</LJ_diameter>
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<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
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<polarizability units="A^3">0.000000000E+00</polarizability>
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<rotRelax>0.000000000E+00</rotRelax>
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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>
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<Arrhenius>
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<A units="cm6/mol2/s">1.200000000E+17</A>
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<b>-1.000000000E+00</b>
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<E units="cal/mol">0.000000000E+00</E>
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</Arrhenius>
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<efficiencies default="1">
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AR:0.83
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</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>
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<Arrhenius>
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<A units="cm3/mol/s">2.700000000E+13</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">3.550000000E+02</E>
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</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>
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<Arrhenius>
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<A units="cm3/mol/s">9.000000000E+09</A>
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<b>1.000000000E+00</b>
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<E units="cal/mol">6.500000000E+03</E>
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</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>
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<Arrhenius>
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<A units="cm3/mol/s">1.400000000E+12</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">1.081000000E+04</E>
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</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>
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<Arrhenius>
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<A units="cm3/mol/s">2.900000000E+13</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">2.315000000E+04</E>
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</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>
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<Arrhenius>
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<A units="/s">7.910000000E+10</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">5.602000000E+04</E>
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</Arrhenius>
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<Arrhenius name="k0">
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<A units="cm3/mol/s">6.370000000E+14</A>
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<b>0.000000000E+00</b>
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<E units="cal/mol">5.664000000E+04</E>
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</Arrhenius>
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<falloff type="Lindemann"/>
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<efficiencies default="1">
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AR:0.625
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</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>
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<Arrhenius>
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|
<A units="cm6/mol2/s">1.060000000E+20</A>
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|
<b>-1.410000000E+00</b>
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<E units="cal/mol">0.000000000E+00</E>
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</Arrhenius>
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<efficiencies default="1">
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AR:0.7
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</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>
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<Arrhenius>
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|
<A units="cm3/mol/s">3.900000000E+12</A>
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|
<b>0.000000000E+00</b>
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<E units="cal/mol">-2.400000000E+02</E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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</reactionData>
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</ctml> |