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This commit is contained in:
Dave Goodwin
parent
5afa4f7102
commit
088aca5700
5 changed files with 7628 additions and 0 deletions
340
data/inputs/air.xml
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340
data/inputs/air.xml
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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 N Ar </elementArray>
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<speciesArray datasrc="#species_data"> O O2 N NO NO2 N2O N2 AR </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="None"/>
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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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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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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 P0="100000.0" Tmax="3500.0" Tmin="1000.0">
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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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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" 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 P0="100000.0" Tmax="3500.0" 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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</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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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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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 P0="100000.0" Tmax="6000.0" Tmin="1000.0">
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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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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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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 P0="100000.0" Tmax="6000.0" Tmin="1000.0">
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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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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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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 P0="100000.0" Tmax="6000.0" Tmin="1000.0">
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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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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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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 P0="100000.0" Tmax="6000.0" Tmin="1000.0">
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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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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" 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 P0="100000.0" Tmax="5000.0" 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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</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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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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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 P0="100000.0" Tmax="5000.0" Tmin="1000.0">
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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 -->
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<reaction id="0001" reversible="yes" type="threeBody">
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<equation>2 O + M [=] O2 + M</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 1.200000E+11</A>
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<b>-1</b>
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<E units="cal/mol">0.000000</E>
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</Arrhenius>
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<efficiencies default="1.0"> AR:0.83 </efficiencies>
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</rateCoeff>
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<reactants>O:2</reactants>
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<products>O2:1</products>
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</reaction>
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<!-- reaction 0002 -->
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<reaction id="0002" reversible="yes">
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<equation>N + NO [=] N2 + O</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 2.700000E+10</A>
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<b>0</b>
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<E units="cal/mol">355.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>NO:1 N:1</reactants>
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<products>N2:1 O:1</products>
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</reaction>
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<!-- reaction 0003 -->
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<reaction id="0003" reversible="yes">
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<equation>N + O2 [=] NO + O</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 9.000000E+06</A>
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<b>1</b>
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<E units="cal/mol">6500.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>O2:1 N:1</reactants>
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<products>O:1 NO:1</products>
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</reaction>
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<!-- reaction 0004 -->
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<reaction id="0004" reversible="yes">
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<equation>N2O + O [=] N2 + O2</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 1.400000E+09</A>
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<b>0</b>
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<E units="cal/mol">10810.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>N2O:1 O:1</reactants>
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<products>N2:1 O2:1</products>
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</reaction>
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<!-- reaction 0005 -->
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<reaction id="0005" reversible="yes">
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<equation>N2O + O [=] 2 NO</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 2.900000E+10</A>
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<b>0</b>
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<E units="cal/mol">23150.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>N2O:1 O:1</reactants>
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<products>NO:2</products>
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</reaction>
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<!-- reaction 0006 -->
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<reaction id="0006" reversible="yes" type="falloff">
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<equation>N2O (+ M) [=] N2 + O (+ M)</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 7.910000E+10</A>
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<b>0</b>
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<E units="cal/mol">56020.000000</E>
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</Arrhenius>
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<Arrhenius name="k0">
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<A> 6.370000E+11</A>
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<b>0</b>
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<E units="cal/mol">56640.000000</E>
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</Arrhenius>
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<efficiencies default="1.0"> AR:0.625 </efficiencies>
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<falloff type="Lindemann"/>
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</rateCoeff>
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<reactants>N2O:1</reactants>
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<products>N2:1 O:1</products>
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</reaction>
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<!-- reaction 0007 -->
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<reaction id="0007" reversible="yes" type="threeBody">
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<equation>NO + O + M [=] NO2 + M</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 1.060000E+14</A>
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<b>-1.4099999999999999</b>
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<E units="cal/mol">0.000000</E>
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</Arrhenius>
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<efficiencies default="1.0"> AR:0.7 </efficiencies>
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</rateCoeff>
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<reactants>O:1 NO:1</reactants>
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<products>NO2:1</products>
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</reaction>
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<!-- reaction 0008 -->
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<reaction id="0008" reversible="yes">
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<equation>NO2 + O [=] NO + O2</equation>
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<rateCoeff>
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<Arrhenius>
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<A> 3.900000E+09</A>
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<b>0</b>
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||||
<E units="cal/mol">-240.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>O:1 NO2:1</reactants>
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<products>O2:1 NO:1</products>
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</reaction>
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</reactionData>
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</ctml>
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43
data/inputs/argon.xml
Normal file
43
data/inputs/argon.xml
Normal file
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@ -0,0 +1,43 @@
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase argon -->
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<phase dim="3" id="argon">
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<elementArray datasrc="elements.xml"> Ar </elementArray>
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<speciesArray datasrc="#species_data"> AR </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="None"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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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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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
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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>
|
||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, -7.453750000E+02, 4.366000000E+00,</floatArray>
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||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K"> 136.500</LJ_welldepth>
|
||||
<LJ_diameter units="A"> 3.330</LJ_diameter>
|
||||
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
|
||||
<polarizability units="A3"> 0.000</polarizability>
|
||||
<rotRelax> 0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data"/>
|
||||
</ctml>
|
||||
6115
data/inputs/gri30.xml
Executable file
6115
data/inputs/gri30.xml
Executable file
File diff suppressed because it is too large
Load diff
633
data/inputs/h2o2.xml
Normal file
633
data/inputs/h2o2.xml
Normal file
|
|
@ -0,0 +1,633 @@
|
|||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase ohmech -->
|
||||
<phase dim="3" id="ohmech">
|
||||
<elementArray datasrc="elements.xml"> O H Ar </elementArray>
|
||||
<speciesArray datasrc="#species_data"> H2 H O O2 OH H2O HO2 H2O2 AR </speciesArray>
|
||||
<reactionArray datasrc="#reaction_data"/>
|
||||
<thermo model="IdealGas"/>
|
||||
<kinetics model="GasKinetics"/>
|
||||
<transport model="None"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_data">
|
||||
|
||||
<!-- species H2 -->
|
||||
<species name="H2">
|
||||
<atomArray>H:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
|
||||
-7.376117610E-12, -9.179351730E+02, 6.830102380E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
|
||||
2.002553760E-14, -9.501589220E+02, -3.205023310E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">linear</string>
|
||||
<LJ_welldepth units="K"> 38.000</LJ_welldepth>
|
||||
<LJ_diameter units="A"> 2.920</LJ_diameter>
|
||||
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
|
||||
<polarizability units="A3"> 0.790</polarizability>
|
||||
<rotRelax> 280.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray>H:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
|
||||
-9.277323320E-22, 2.547365990E+04, -4.466828530E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
|
||||
4.981973570E-22, 2.547365990E+04, -4.466829140E-01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K"> 145.000</LJ_welldepth>
|
||||
<LJ_diameter units="A"> 2.050</LJ_diameter>
|
||||
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
|
||||
<polarizability units="A3"> 0.000</polarizability>
|
||||
<rotRelax> 0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species O -->
|
||||
<species name="O">
|
||||
<atomArray>O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
|
||||
2.112659710E-12, 2.912225920E+04, 2.051933460E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11,
|
||||
1.228336910E-15, 2.921757910E+04, 4.784338640E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K"> 80.000</LJ_welldepth>
|
||||
<LJ_diameter units="A"> 2.750</LJ_diameter>
|
||||
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
|
||||
<polarizability units="A3"> 0.000</polarizability>
|
||||
<rotRelax> 0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species O2 -->
|
||||
<species name="O2">
|
||||
<atomArray>O:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
|
||||
3.243728370E-12, -1.063943560E+03, 3.657675730E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10,
|
||||
-2.167177940E-14, -1.088457720E+03, 5.453231290E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">linear</string>
|
||||
<LJ_welldepth units="K"> 107.400</LJ_welldepth>
|
||||
<LJ_diameter units="A"> 3.460</LJ_diameter>
|
||||
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
|
||||
<polarizability units="A3"> 1.600</polarizability>
|
||||
<rotRelax> 3.800</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species OH -->
|
||||
<species name="OH">
|
||||
<atomArray>H:1 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09,
|
||||
1.364114700E-12, 3.615080560E+03, -1.039254580E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11,
|
||||
1.174123760E-14, 3.858657000E+03, 4.476696100E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">linear</string>
|
||||
<LJ_welldepth units="K"> 80.000</LJ_welldepth>
|
||||
<LJ_diameter units="A"> 2.750</LJ_diameter>
|
||||
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
|
||||
<polarizability units="A3"> 0.000</polarizability>
|
||||
<rotRelax> 0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species H2O -->
|
||||
<species name="H2O">
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
|
||||
1.771978170E-12, -3.029372670E+04, -8.490322080E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11,
|
||||
1.682009920E-14, -3.000429710E+04, 4.966770100E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">nonlinear</string>
|
||||
<LJ_welldepth units="K"> 572.400</LJ_welldepth>
|
||||
<LJ_diameter units="A"> 2.600</LJ_diameter>
|
||||
<dipoleMoment units="Debye"> 1.840</dipoleMoment>
|
||||
<polarizability units="A3"> 0.000</polarizability>
|
||||
<rotRelax> 4.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species HO2 -->
|
||||
<species name="HO2">
|
||||
<atomArray>H:1 O:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08,
|
||||
9.292251240E-12, 2.948080400E+02, 3.716662450E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10,
|
||||
-1.079085350E-14, 1.118567130E+02, 3.785102150E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">nonlinear</string>
|
||||
<LJ_welldepth units="K"> 107.400</LJ_welldepth>
|
||||
<LJ_diameter units="A"> 3.460</LJ_diameter>
|
||||
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
|
||||
<polarizability units="A3"> 0.000</polarizability>
|
||||
<rotRelax> 1.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species H2O2 -->
|
||||
<species name="H2O2">
|
||||
<atomArray>H:2 O:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08,
|
||||
8.624543630E-12, -1.770258210E+04, 3.435050740E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10,
|
||||
-2.879083050E-14, -1.786178770E+04, 2.916156620E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">nonlinear</string>
|
||||
<LJ_welldepth units="K"> 107.400</LJ_welldepth>
|
||||
<LJ_diameter units="A"> 3.460</LJ_diameter>
|
||||
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
|
||||
<polarizability units="A3"> 0.000</polarizability>
|
||||
<rotRelax> 3.800</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species AR -->
|
||||
<species name="AR">
|
||||
<atomArray>Ar:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, -7.453750000E+02, 4.366000000E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, -7.453750000E+02, 4.366000000E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
<transport model="gas_transport">
|
||||
<string title="geometry">atom</string>
|
||||
<LJ_welldepth units="K"> 136.500</LJ_welldepth>
|
||||
<LJ_diameter units="A"> 3.330</LJ_diameter>
|
||||
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
|
||||
<polarizability units="A3"> 0.000</polarizability>
|
||||
<rotRelax> 0.000</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction 0001 -->
|
||||
<reaction id="0001" reversible="yes" type="threeBody">
|
||||
<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 H2:2.4 H2O:15.4 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>O:2</reactants>
|
||||
<products>O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0002 -->
|
||||
<reaction id="0002" reversible="yes" type="threeBody">
|
||||
<equation>O + H + M [=] OH + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 5.000000E+11</A>
|
||||
<b>-1</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> AR:0.7 H2:2 H2O:6 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 O:1</reactants>
|
||||
<products>OH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0003 -->
|
||||
<reaction id="0003" reversible="yes">
|
||||
<equation>O + H2 [=] H + OH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 3.870000E+01</A>
|
||||
<b>2.7000000000000002</b>
|
||||
<E units="cal/mol">6260.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 O:1</reactants>
|
||||
<products>H:1 OH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0004 -->
|
||||
<reaction id="0004" reversible="yes">
|
||||
<equation>O + HO2 [=] OH + O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 2.000000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:1 O:1</reactants>
|
||||
<products>O2:1 OH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0005 -->
|
||||
<reaction id="0005" reversible="yes">
|
||||
<equation>O + H2O2 [=] OH + HO2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 9.630000E+03</A>
|
||||
<b>2</b>
|
||||
<E units="cal/mol">4000.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2O2:1 O:1</reactants>
|
||||
<products>HO2:1 OH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0006 -->
|
||||
<reaction id="0006" reversible="yes">
|
||||
<equation>H + 2 O2 [=] HO2 + O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 2.080000E+13</A>
|
||||
<b>-1.24</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 O2:2</reactants>
|
||||
<products>HO2:1 O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0007 -->
|
||||
<reaction id="0007" reversible="yes">
|
||||
<equation>H + O2 + H2O [=] HO2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.126000E+13</A>
|
||||
<b>-0.76000000000000001</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 H2O:1 O2:1</reactants>
|
||||
<products>H2O:1 HO2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0008 -->
|
||||
<reaction id="0008" reversible="yes">
|
||||
<equation>H + O2 + AR [=] HO2 + AR</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 7.000000E+11</A>
|
||||
<b>-0.80000000000000004</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 AR:1 O2:1</reactants>
|
||||
<products>AR:1 HO2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0009 -->
|
||||
<reaction id="0009" reversible="yes">
|
||||
<equation>H + O2 [=] O + OH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 2.650000E+13</A>
|
||||
<b>-0.67069999999999996</b>
|
||||
<E units="cal/mol">17041.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 O2:1</reactants>
|
||||
<products>O:1 OH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0010 -->
|
||||
<reaction id="0010" reversible="yes" type="threeBody">
|
||||
<equation>2 H + M [=] H2 + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.000000E+12</A>
|
||||
<b>-1</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> AR:0.63 H2:0 H2O:0 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>H:2</reactants>
|
||||
<products>H2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0011 -->
|
||||
<reaction id="0011" reversible="yes">
|
||||
<equation>2 H + H2 [=] 2 H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 9.000000E+10</A>
|
||||
<b>-0.59999999999999998</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 H:2</reactants>
|
||||
<products>H2:2</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0012 -->
|
||||
<reaction id="0012" reversible="yes">
|
||||
<equation>2 H + H2O [=] H2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 6.000000E+13</A>
|
||||
<b>-1.25</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:2 H2O:1</reactants>
|
||||
<products>H2:1 H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0013 -->
|
||||
<reaction id="0013" reversible="yes" type="threeBody">
|
||||
<equation>H + OH + M [=] H2O + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 2.200000E+16</A>
|
||||
<b>-2</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> AR:0.38 H2:0.73 H2O:3.65 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 OH:1</reactants>
|
||||
<products>H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0014 -->
|
||||
<reaction id="0014" reversible="yes">
|
||||
<equation>H + HO2 [=] O + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 3.970000E+09</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">671.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 HO2:1</reactants>
|
||||
<products>H2O:1 O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0015 -->
|
||||
<reaction id="0015" reversible="yes">
|
||||
<equation>H + HO2 [=] O2 + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 4.480000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">1068.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 HO2:1</reactants>
|
||||
<products>H2:1 O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0016 -->
|
||||
<reaction id="0016" reversible="yes">
|
||||
<equation>H + HO2 [=] 2 OH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 8.400000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">635.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 HO2:1</reactants>
|
||||
<products>OH:2</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0017 -->
|
||||
<reaction id="0017" reversible="yes">
|
||||
<equation>H + H2O2 [=] HO2 + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.210000E+04</A>
|
||||
<b>2</b>
|
||||
<E units="cal/mol">5200.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 H2O2:1</reactants>
|
||||
<products>H2:1 HO2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0018 -->
|
||||
<reaction id="0018" reversible="yes">
|
||||
<equation>H + H2O2 [=] OH + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.000000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">3600.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 H2O2:1</reactants>
|
||||
<products>H2O:1 OH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0019 -->
|
||||
<reaction id="0019" reversible="yes">
|
||||
<equation>OH + H2 [=] H + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 2.160000E+05</A>
|
||||
<b>1.51</b>
|
||||
<E units="cal/mol">3430.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 OH:1</reactants>
|
||||
<products>H:1 H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0020 -->
|
||||
<reaction id="0020" reversible="yes" type="falloff">
|
||||
<equation>2 OH (+ M) [=] H2O2 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 7.400000E+10</A>
|
||||
<b>-0.37</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A> 2.300000E+12</A>
|
||||
<b>-0.90000000000000002</b>
|
||||
<E units="cal/mol">-1700.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> AR:0.7 H2:2 H2O:6 </efficiencies>
|
||||
<falloff type="Troe">0.7346 94 1756 5182 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>OH:2</reactants>
|
||||
<products>H2O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0021 -->
|
||||
<reaction id="0021" reversible="yes">
|
||||
<equation>2 OH [=] O + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 3.570000E+01</A>
|
||||
<b>2.3999999999999999</b>
|
||||
<E units="cal/mol">-2110.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>OH:2</reactants>
|
||||
<products>H2O:1 O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0022 -->
|
||||
<reaction duplicate="yes" id="0022" reversible="yes">
|
||||
<equation>OH + HO2 [=] O2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.450000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">-500.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:1 OH:1</reactants>
|
||||
<products>H2O:1 O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0023 -->
|
||||
<reaction duplicate="yes" id="0023" reversible="yes">
|
||||
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 2.000000E+09</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">427.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2O2:1 OH:1</reactants>
|
||||
<products>H2O:1 HO2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0024 -->
|
||||
<reaction duplicate="yes" id="0024" reversible="yes">
|
||||
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.700000E+15</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">29410.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2O2:1 OH:1</reactants>
|
||||
<products>H2O:1 HO2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0025 -->
|
||||
<reaction duplicate="yes" id="0025" reversible="yes">
|
||||
<equation>2 HO2 [=] O2 + H2O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.300000E+08</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">-1630.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:2</reactants>
|
||||
<products>O2:1 H2O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0026 -->
|
||||
<reaction duplicate="yes" id="0026" reversible="yes">
|
||||
<equation>2 HO2 [=] O2 + H2O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 4.200000E+11</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">12000.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:2</reactants>
|
||||
<products>O2:1 H2O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0027 -->
|
||||
<reaction duplicate="yes" id="0027" reversible="yes">
|
||||
<equation>OH + HO2 [=] O2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 5.000000E+12</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">17330.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:1 OH:1</reactants>
|
||||
<products>H2O:1 O2:1</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
497
data/inputs/silane.xml
Normal file
497
data/inputs/silane.xml
Normal file
|
|
@ -0,0 +1,497 @@
|
|||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase silane -->
|
||||
<phase dim="3" id="silane">
|
||||
<elementArray datasrc="elements.xml"> Si H He </elementArray>
|
||||
<speciesArray datasrc="#species_data">
|
||||
H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
|
||||
H2SISIH2 SI3H8 SI2 SI3 </speciesArray>
|
||||
<reactionArray datasrc="#reaction_data"/>
|
||||
<thermo model="IdealGas"/>
|
||||
<kinetics model="GasKinetics"/>
|
||||
<transport model="None"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_data">
|
||||
|
||||
<!-- species H2 -->
|
||||
<species name="H2">
|
||||
<atomArray>H:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
|
||||
-7.376117610E-12, -9.179351730E+02, 6.830102380E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
|
||||
2.002553760E-14, -9.501589220E+02, -3.205023310E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray>H:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
|
||||
-9.277323320E-22, 2.547365990E+04, -4.466828530E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
|
||||
4.981973570E-22, 2.547365990E+04, -4.466829140E-01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species HE -->
|
||||
<species name="HE">
|
||||
<atomArray>He:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, -7.453750000E+02, 9.153488000E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
|
||||
0.000000000E+00, -7.453750000E+02, 9.153489000E-01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SIH4 -->
|
||||
<species name="SIH4">
|
||||
<atomArray>H:4 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
1.451640400E+00, 1.398736300E-02, -4.234563900E-06, -2.360614200E-09,
|
||||
1.371208900E-12, 3.113410500E+03, 1.232185500E+01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.935938000E-01, 1.767189900E-02, -1.139800900E-05, 3.599260400E-09,
|
||||
-4.524157100E-13, 3.198212700E+03, 1.524225700E+01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SI -->
|
||||
<species name="SI">
|
||||
<atomArray>Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.179353700E+00, -2.764699200E-03, 4.478403800E-06, -3.283317700E-09,
|
||||
9.121363100E-13, 5.333903200E+04, 2.727320400E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.650601400E+00, -3.576385200E-04, 2.959229300E-07, -7.280482900E-11,
|
||||
5.796332900E-15, 5.343705400E+04, 5.220405700E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SIH -->
|
||||
<species name="SIH">
|
||||
<atomArray>H:1 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.836010000E+00, -2.702657000E-03, 6.849070000E-06, -5.424184000E-09,
|
||||
1.472131000E-12, 4.507593000E+04, 9.350778000E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.110430000E+00, 1.094946000E-03, 2.898629000E-08, -2.745104000E-10,
|
||||
7.051799000E-14, 4.516898000E+04, 4.193487000E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SIH2 -->
|
||||
<species name="SIH2">
|
||||
<atomArray>H:2 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.475092000E+00, 2.139338000E-03, 7.672306000E-07, 5.217668000E-10,
|
||||
-9.898824000E-13, 3.147397000E+04, 4.436585000E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.142390000E+00, 2.150191000E-03, -2.190730000E-07, -2.073725000E-10,
|
||||
4.741018000E-14, 3.110484000E+04, 2.930745000E-01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SIH3 -->
|
||||
<species name="SIH3">
|
||||
<atomArray>H:3 Si:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.946733000E+00, 6.466764000E-03, 5.991653000E-07, -2.218413000E-09,
|
||||
3.052670000E-13, 2.270173000E+04, 7.347948000E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
5.015906000E+00, 3.732750000E-03, -3.609053000E-07, -3.729193000E-10,
|
||||
8.468490000E-14, 2.190233000E+04, -4.291368000E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species H3SISIH -->
|
||||
<species name="H3SISIH">
|
||||
<atomArray>H:4 Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1500.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.698707000E+00, 1.870180000E-02, -1.430704000E-05, 6.005836000E-09,
|
||||
-1.116293000E-12, 3.590825000E+04, 8.825191000E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="4000.0" Tmin="1500.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
1.127202000E+01, 2.538145000E-03, -2.998472000E-07, -9.465367000E-11,
|
||||
1.855053000E-14, 3.297169000E+04, -3.264598000E+01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SI2H6 -->
|
||||
<species name="SI2H6">
|
||||
<atomArray>H:6 Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
6.734798300E-01, 4.093153100E-02, -4.484125500E-05, 2.995223200E-08,
|
||||
-8.901085400E-12, 7.932787500E+03, 1.862740300E+01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.407493600E+00, 2.720647900E-02, -1.771320400E-05, 5.639117700E-09,
|
||||
-7.137868200E-13, 7.532184200E+03, 6.132175400E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species H2SISIH2 -->
|
||||
<species name="H2SISIH2">
|
||||
<atomArray>H:4 Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
5.133186000E+00, 1.252855000E-02, -4.620421000E-07, -6.606075000E-09,
|
||||
2.864345000E-12, 2.956915000E+04, 7.605133000E-01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
8.986817000E+00, 5.405047000E-03, -5.214022000E-07, -5.313742000E-10,
|
||||
1.188727000E-13, 2.832748000E+04, -2.004478000E+01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SI3H8 -->
|
||||
<species name="SI3H8">
|
||||
<atomArray>H:8 Si:3 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.719684600E-01, 6.344274000E-02, -7.672610900E-05, 5.454371500E-08,
|
||||
-1.661172900E-11, 1.207126300E+04, 2.153250700E+01,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
6.093334100E+00, 3.658011200E-02, -2.389236100E-05, 7.627193200E-09,
|
||||
-9.676938400E-13, 1.129720500E+04, -2.747565400E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SI2 -->
|
||||
<species name="SI2">
|
||||
<atomArray>Si:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.967197600E+00, 6.311955800E-03, -1.097079000E-05, 8.927868000E-09,
|
||||
-2.787368900E-12, 6.987073800E+04, 9.278950300E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.144677900E+00, 6.523467700E-04, -5.010852000E-07, 1.806284300E-10,
|
||||
-2.516111100E-14, 6.969470700E+04, 3.862736600E+00,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species SI3 -->
|
||||
<species name="SI3">
|
||||
<atomArray>Si:3 </atomArray>
|
||||
<thermo>
|
||||
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.597912900E+00, 1.071527400E-02, -1.610042200E-05, 1.096920700E-08,
|
||||
-2.783287500E-12, 7.476632400E+04, 3.442167100E+00,</floatArray>
|
||||
</NASA>
|
||||
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.421336000E+00, -1.170994800E-04, 8.982077500E-08, 7.193596400E-12,
|
||||
-2.567083700E-15, 7.414669900E+04, -1.036527400E+01,</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction 0001 -->
|
||||
<reaction id="0001" reversible="yes">
|
||||
<equation>SIH4 + H [=] SIH3 + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 7.800000E+11</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">2260.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1 H:1</reactants>
|
||||
<products>H2:1 SIH3:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0002 -->
|
||||
<reaction id="0002" reversible="yes" type="threeBody">
|
||||
<equation>SIH4 + M [=] SIH3 + H + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 3.910000E+12</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">89356.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1</reactants>
|
||||
<products>H:1 SIH3:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0003 -->
|
||||
<reaction id="0003" reversible="yes">
|
||||
<equation>SIH3 + H [=] SIH2 + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 7.800000E+11</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">2260.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 SIH3:1</reactants>
|
||||
<products>H2:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0004 -->
|
||||
<reaction id="0004" reversible="yes" type="threeBody">
|
||||
<equation>SI + SI + M [=] SI2 + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 2.470000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">1178.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SI:2</reactants>
|
||||
<products>SI2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0005 -->
|
||||
<reaction id="0005" reversible="yes">
|
||||
<equation>SIH4 + SIH2 [=] H3SISIH + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.300000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1 SIH2:1</reactants>
|
||||
<products>H2:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0006 -->
|
||||
<reaction id="0006" reversible="yes">
|
||||
<equation>SIH + H2 [=] SIH2 + H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 4.800000E+11</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">23.640000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 SIH:1</reactants>
|
||||
<products>H:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0007 -->
|
||||
<reaction id="0007" reversible="yes">
|
||||
<equation>SIH + SIH4 [=] H3SISIH + H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.600000E+11</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1 SIH:1</reactants>
|
||||
<products>H:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0008 -->
|
||||
<reaction id="0008" reversible="yes">
|
||||
<equation>SI + H2 [=] SIH + H</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.500000E+12</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">31.800000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 SI:1</reactants>
|
||||
<products>H:1 SIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0009 -->
|
||||
<reaction id="0009" reversible="yes" type="falloff">
|
||||
<equation>SIH4 (+ M) [=] SIH2 + H2 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 3.119000E+09</A>
|
||||
<b>1.669</b>
|
||||
<E units="cal/mol">54710.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A> 5.214000E+26</A>
|
||||
<b>-3.5449999999999999</b>
|
||||
<E units="cal/mol">57550.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-0.4984 888.3 209.4 2760 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SIH4:1</reactants>
|
||||
<products>H2:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0010 -->
|
||||
<reaction id="0010" reversible="yes" type="falloff">
|
||||
<equation>H3SISIH (+ M) [=] H2SISIH2 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 2.540000E+13</A>
|
||||
<b>-0.22389999999999999</b>
|
||||
<E units="cal/mol">5381.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A> 1.099000E+30</A>
|
||||
<b>-5.7649999999999997</b>
|
||||
<E units="cal/mol">9152.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-0.4202 214.5 103 136.3 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>H3SISIH:1</reactants>
|
||||
<products>H2SISIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0011 -->
|
||||
<reaction id="0011" reversible="yes" type="falloff">
|
||||
<equation>SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 3.730000E+12</A>
|
||||
<b>0.99199999999999999</b>
|
||||
<E units="cal/mol">50850.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A> 4.360000E+73</A>
|
||||
<b>-17.260000000000002</b>
|
||||
<E units="cal/mol">59303.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">0.4157 365.3 3102 9.724 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI3H8:1</reactants>
|
||||
<products>SIH4:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0012 -->
|
||||
<reaction id="0012" reversible="yes" type="falloff">
|
||||
<equation>SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 6.970000E+12</A>
|
||||
<b>0.96909999999999996</b>
|
||||
<E units="cal/mol">52677.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A> 1.730000E+66</A>
|
||||
<b>-15.07</b>
|
||||
<E units="cal/mol">60491.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-3.47e-05 442 2412 128.3 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI3H8:1</reactants>
|
||||
<products>SI2H6:1 SIH2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0013 -->
|
||||
<reaction id="0013" reversible="yes" type="falloff">
|
||||
<equation>SI2H6 (+ M) [=] H2 + H3SISIH (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 9.086000E+09</A>
|
||||
<b>1.8340000000000001</b>
|
||||
<E units="cal/mol">54197.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A> 1.945000E+41</A>
|
||||
<b>-7.7720000000000002</b>
|
||||
<E units="cal/mol">59023.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">-0.1224 793.3 2400 11.39 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI2H6:1</reactants>
|
||||
<products>H2:1 H3SISIH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0014 -->
|
||||
<reaction id="0014" reversible="yes" type="falloff">
|
||||
<equation>SI2H6 (+ M) [=] SIH4 + SIH2 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A> 1.810000E+10</A>
|
||||
<b>1.7470000000000001</b>
|
||||
<E units="cal/mol">50203.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A> 5.090000E+50</A>
|
||||
<b>-10.369999999999999</b>
|
||||
<E units="cal/mol">56034.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
|
||||
<falloff type="Troe">4.375e-05 438.5 2726 438.2 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>SI2H6:1</reactants>
|
||||
<products>SIH4:1 SIH2:1</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
Loading…
Add table
Reference in a new issue