bd47fc101c
results. At one time plane, a couple of the radicals concentrations changed at the ~5.0E-3 level. This seems to be a nontrivial change, however, I this we should let it pass. I sense this problem could be made more stable if the nonlinear convergence requirements were made a lot stricter, while maintaining the same time step truncation error tolerances.
628 lines
23 KiB
XML
628 lines
23 KiB
XML
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|
<!-- species SI3 -->
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<species name="SI3">
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<atomArray>Si:3 </atomArray>
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<note>J 3/67</note>
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<thermo>
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|
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
|
<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>
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|
</NASA>
|
|
<NASA Tmax="5000.0" Tmin="1000.0" P0="100000.0">
|
|
<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>
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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">3036.000</LJ_welldepth>
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<LJ_diameter units="A">3.550</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
|
|
<polarizability units="A3">0.000</polarizability>
|
|
<rotRelax>1.000</rotRelax>
|
|
</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 reversible="yes" id="0001">
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<equation>SIH4 + H [=] SIH3 + H2</equation>
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<rateCoeff>
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|
<Arrhenius>
|
|
<A>7.800000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">2260.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
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|
<reactants>SIH4:1.0 H:1</reactants>
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<products>H2:1 SIH3:1.0</products>
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</reaction>
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<!-- reaction 0002 -->
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<reaction reversible="yes" type="threeBody" id="0002">
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<equation>SIH4 + M [=] SIH3 + H + M</equation>
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<rateCoeff>
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<Arrhenius>
|
|
<A>3.910000E+12</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">89356.000000</E>
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|
</Arrhenius>
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|
</rateCoeff>
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|
<reactants>SIH4:1.0</reactants>
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|
<products>H:1 SIH3:1.0</products>
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</reaction>
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|
|
<!-- reaction 0003 -->
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<reaction reversible="yes" id="0003">
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|
<equation>SIH3 + H [=] SIH2 + H2</equation>
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|
<rateCoeff>
|
|
<Arrhenius>
|
|
<A>7.800000E+11</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">2260.000000</E>
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|
</Arrhenius>
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|
</rateCoeff>
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|
<reactants>H:1 SIH3:1.0</reactants>
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|
<products>H2:1 SIH2:1.0</products>
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</reaction>
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<!-- reaction 0004 -->
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<reaction reversible="yes" type="threeBody" id="0004">
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<equation>SI + SI + M [=] SI2 + M</equation>
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<rateCoeff>
|
|
<Arrhenius>
|
|
<A>2.470000E+10</A>
|
|
<b>0</b>
|
|
<E units="cal/mol">1178.000000</E>
|
|
</Arrhenius>
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|
</rateCoeff>
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<reactants>SI:2.0</reactants>
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<products>SI2:1.0</products>
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|
</reaction>
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|
|
<!-- reaction 0005 -->
|
|
<reaction reversible="yes" id="0005">
|
|
<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>SIH4:1.0 SIH2:1</reactants>
|
|
<products>H2:1 H3SISIH:1.0</products>
|
|
</reaction>
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|
|
|
<!-- reaction 0006 -->
|
|
<reaction reversible="yes" id="0006">
|
|
<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:1.0</reactants>
|
|
<products>H:1 SIH2:1.0</products>
|
|
</reaction>
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|
|
|
<!-- reaction 0007 -->
|
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<reaction reversible="yes" id="0007">
|
|
<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:1.0</reactants>
|
|
<products>H:1 H3SISIH:1.0</products>
|
|
</reaction>
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|
|
|
<!-- reaction 0008 -->
|
|
<reaction reversible="yes" id="0008">
|
|
<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:1.0</reactants>
|
|
<products>H:1 SIH:1.0</products>
|
|
</reaction>
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|
|
|
<!-- reaction 0009 -->
|
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<reaction reversible="yes" type="falloff" id="0009">
|
|
<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>SIH4:1.0</reactants>
|
|
<products>H2:1 SIH2:1.0</products>
|
|
</reaction>
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|
|
|
<!-- reaction 0010 -->
|
|
<reaction reversible="yes" type="falloff" id="0010">
|
|
<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:1.0</reactants>
|
|
<products>H2SISIH2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0011 -->
|
|
<reaction reversible="yes" type="falloff" id="0011">
|
|
<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>SI3H8:1.0</reactants>
|
|
<products>SIH4:1.0 H3SISIH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0012 -->
|
|
<reaction reversible="yes" type="falloff" id="0012">
|
|
<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>SI3H8:1.0</reactants>
|
|
<products>SI2H6:1 SIH2:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0013 -->
|
|
<reaction reversible="yes" type="falloff" id="0013">
|
|
<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>SI2H6:1.0</reactants>
|
|
<products>H2:1.0 H3SISIH:1</products>
|
|
</reaction>
|
|
|
|
<!-- reaction 0014 -->
|
|
<reaction reversible="yes" type="falloff" id="0014">
|
|
<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>SI2H6:1.0</reactants>
|
|
<products>SIH4:1.0 SIH2:1</products>
|
|
</reaction>
|
|
</reactionData>
|
|
</ctml>
|