134 lines
4.9 KiB
XML
134 lines
4.9 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase gas -->
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<phase dim="3" id="gas">
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<elementArray datasrc="elements.xml">C H N O Ar</elementArray>
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<speciesArray datasrc="#species_data">ch3 oh ch2o h2 n2</speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">300.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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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 ch3 -->
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<species name="ch3">
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<atomArray>H:3 C:1 </atomArray>
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<note>iu0702</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.657179700E+00, 2.126597900E-03, 5.458388300E-06, -6.618100300E-09,
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2.465707400E-12, 1.642271600E+04, 1.673535400E+00</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.978120600E+00, 5.797852000E-03, -1.975580000E-06, 3.072979000E-10,
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-1.791741600E-14, 1.650951300E+04, 4.722479900E+00</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species oh -->
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<species name="oh">
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<atomArray>H:1 O:1 </atomArray>
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<note>iu3/03</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.991984240E+00, -2.401066550E-03, 4.616640330E-06, -3.879163060E-09,
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1.363195020E-12, 3.368898360E+03, -1.039984770E-01</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.838530330E+00, 1.107412890E-03, -2.940002090E-07, 4.206987290E-11,
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-2.422898900E-15, 3.697808080E+03, 5.844946520E+00</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species ch2o -->
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<species name="ch2o">
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<atomArray>H:2 C:1 O:1 </atomArray>
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<note>g8/88</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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4.793723120E+00, -9.908333220E-03, 3.732199900E-05, -3.792852370E-08,
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1.317726410E-11, -1.432278790E+04, 6.027980580E-01</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.169526650E+00, 6.193205600E-03, -2.250563660E-06, 3.659756600E-10,
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-2.201494580E-14, -1.449227560E+04, 6.042078980E+00</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species h2 -->
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<species name="h2">
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<atomArray>H:2 </atomArray>
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<note>tpis78</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
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-7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.932865750E+00, 8.266080260E-04, -1.464023640E-07, 1.541004140E-11,
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-6.888048000E-16, -8.130655810E+02, -1.024328650E+00</floatArray>
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</NASA>
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</thermo>
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</species>
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<!-- species n2 -->
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<species name="n2">
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<atomArray>N:2 </atomArray>
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<note>g8/02</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.531005280E+00, -1.236609880E-04, -5.029994330E-07, 2.435306120E-09,
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-1.408812350E-12, -1.046976280E+03, 2.967470380E+00</floatArray>
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</NASA>
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<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.952576370E+00, 1.396900400E-03, -4.926316030E-07, 7.860101950E-11,
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-4.607552040E-15, -9.239486880E+02, 5.871887620E+00</floatArray>
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</NASA>
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</thermo>
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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 reversible="yes" type="chemAct" id="0001">
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<equation>ch3 + oh (+ M) [=] ch2o + h2 (+ M)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>2.823201E+02</A>
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<b>1.46878</b>
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<E units="cal/mol">-3270.564950</E>
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</Arrhenius>
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<Arrhenius name="kHigh">
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<A>5.880000E-14</A>
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<b>6.721</b>
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<E units="cal/mol">-3022.227000</E>
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</Arrhenius>
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<falloff type="Troe">1.671 434.782 2934.21 3919 </falloff>
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</rateCoeff>
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<reactants>ch3:1.0 oh:1</reactants>
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<products>ch2o:1.0 h2:1</products>
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</reaction>
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</reactionData>
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</ctml>
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