cantera/test_problems/surfSolverTest/haca2.xml

<?xml version="1.0"?>
<ctml>
  <validate reactions="yes" species="yes"/>

  <!-- phase gas     -->
  <phase dim="3" id="gas">
    <elementArray datasrc="elements.xml">O H C N Ar</elementArray>
    <speciesArray datasrc="gri30.xml#species_data">H N2 CH3 CH4 C2H2 H2 OH H2O CO O2</speciesArray>
    <state>
      <temperature units="K">1400.0</temperature>
      <pressure units="Pa">101325.0</pressure>
      <moleFractions>H:0.01, N2:0.8899, H2:0.04, CH4:0.01 C2H2:0.01                                       OH:0.0001 H2O:0.04 O2:0.001</moleFractions>
    </state>
    <thermo model="IdealGas"/>
    <kinetics model="GasKinetics"/>
    <transport model="None"/>
  </phase>

  <!-- phase soot     -->
  <phase dim="3" id="soot">
    <elementArray datasrc="elements.xml">O H C N Ar</elementArray>
    <speciesArray datasrc="#species_data">CB-CB3</speciesArray>
    <thermo model="StoichSubstance">
      <density units="g/cm3">3.52</density>
    </thermo>
    <transport model="None"/>
    <kinetics model="none"/>
  </phase>

  <!-- phase soot_interface     -->
  <phase dim="2" id="soot_interface">
    <elementArray datasrc="elements.xml">O H C N Ar </elementArray>
    <speciesArray datasrc="#species_data">Csoot-* Csoot-H</speciesArray>
    <reactionArray datasrc="#reaction_data"/>
    <state>
      <temperature units="K">1000.0</temperature>
      <coverages>Csoot-*:0.1, Csoot-H:0.9</coverages>
    </state>
    <thermo model="Surface">
      <site_density units="mol/cm2">3.8000000000000001e-09</site_density>
    </thermo>
    <kinetics model="Interface"/>
    <transport model="None"/>
    <phaseArray>gas soot</phaseArray>
  </phase>

  <!-- species definitions     -->
  <speciesData id="species_data">

    <!-- species CB-CB3    -->
    <species name="CB-CB3">
      <atomArray>C:1 </atomArray>
      <thermo>
        <const_cp Tmax="5000.0" Tmin="100.0">
           <t0 units="K">1000.0</t0>
           <h0 units="kcal/mol">9.2200000000000006</h0>
           <s0 units="cal/mol/K">-3.02</s0>
           <cp0 units="cal/mol/K">5.9500000000000002</cp0>
        </const_cp>
      </thermo>
    </species>

    <!-- species Csoot-*    -->
    <species name="Csoot-*">
      <atomArray>H:0 C:1 </atomArray>
      <thermo>
        <const_cp Tmax="5000.0" Tmin="100.0">
           <t0 units="K">1000.0</t0>
           <h0 units="kcal/mol">51.700000000000003</h0>
           <s0 units="cal/mol/K">19.5</s0>
           <cp0 units="cal/mol/K">8.4100000000000001</cp0>
        </const_cp>
      </thermo>
    </species>

    <!-- species Csoot-H    -->
    <species name="Csoot-H">
      <atomArray>H:1 C:1 </atomArray>
      <thermo>
        <const_cp Tmax="5000.0" Tmin="100.0">
           <t0 units="K">1000.0</t0>
           <h0 units="kcal/mol">11.4</h0>
           <s0 units="cal/mol/K">21.0</s0>
           <cp0 units="cal/mol/K">8.4100000000000001</cp0>
        </const_cp>
      </thermo>
    </species>
  </speciesData>
  <reactionData id="reaction_data">

    <!-- reaction 0001    -->
    <reaction reversible="no" type="surface" id="0001">
      <equation>Csoot-H + H  =] Csoot-* + H2</equation>
      <rateCoeff>
        <Arrhenius>
           <A>4.170000E+10</A>
           <b>0.0</b>
           <E units="kcal/mol">13.000000</E>
        </Arrhenius>
      </rateCoeff>
      <reactants>Csoot-H:1.0 H:1</reactants>
      <products>H2:1 Csoot-*:1.0</products>
    </reaction>

    <!-- reaction 0002    -->
    <reaction reversible="no" type="surface" id="0002">
      <equation>Csoot-* + H2 =] Csoot-H + H</equation>
      <rateCoeff>
        <Arrhenius>
           <A>3.900000E+09</A>
           <b>0.0</b>
           <E units="kcal/mol">11.000000</E>
        </Arrhenius>
      </rateCoeff>
      <reactants>H2:1 Csoot-*:1.0</reactants>
      <products>Csoot-H:1.0 H:1</products>
    </reaction>

    <!-- reaction 0003    -->
    <reaction reversible="no" type="surface" id="0003">
      <equation>Csoot-H + OH  =] Csoot-* + H2O</equation>
      <rateCoeff>
        <Arrhenius>
           <A>1.000000E+07</A>
           <b>0.73399999999999999</b>
           <E units="kcal/mol">1.430000</E>
        </Arrhenius>
      </rateCoeff>
      <reactants>Csoot-H:1.0 OH:1</reactants>
      <products>Csoot-*:1.0 H2O:1</products>
    </reaction>

    <!-- reaction 0004    -->
    <reaction reversible="no" type="surface" id="0004">
      <equation>Csoot-* + H2O =] Csoot-H + OH</equation>
      <rateCoeff>
        <Arrhenius>
           <A>3.680000E+05</A>
           <b>1.139</b>
           <E units="kcal/mol">17.100000</E>
        </Arrhenius>
      </rateCoeff>
      <reactants>Csoot-*:1.0 H2O:1</reactants>
      <products>Csoot-H:1.0 OH:1</products>
    </reaction>

    <!-- reaction 0005    -->
    <reaction reversible="no" type="surface" id="0005">
      <equation>Csoot-* + H =] Csoot-H</equation>
      <rateCoeff>
        <Arrhenius>
           <A>2.000000E+10</A>
           <b>0.0</b>
           <E units="kcal/mol">0.000000</E>
        </Arrhenius>
      </rateCoeff>
      <reactants>H:1 Csoot-*:1.0</reactants>
      <products>Csoot-H:1.0</products>
    </reaction>

    <!-- reaction 0006    -->
    <reaction reversible="no" type="surface" id="0006">
      <equation>Csoot-* + C2H2 =] Csoot-H + H + 2 CB-CB3</equation>
      <rateCoeff>
        <Arrhenius>
           <A>8.000000E+04</A>
           <b>1.5600000000000001</b>
           <E units="kcal/mol">3.800000</E>
        </Arrhenius>
      </rateCoeff>
      <reactants>Csoot-*:1.0 C2H2:1</reactants>
      <products>Csoot-H:1.0 H:1 CB-CB3:2.0</products>
    </reaction>

    <!-- reaction 0007    -->
    <reaction reversible="no" type="surface" id="0007">
      <equation>Csoot-* + O2 + 2 CB-CB3 =] Csoot-* + 2 CO</equation>
      <rateCoeff>
        <Arrhenius>
           <A>2.200000E+09</A>
           <b>0.0</b>
           <E units="kcal/mol">7.500000</E>
        </Arrhenius>
      </rateCoeff>
      <reactants>CB-CB3:2.0 Csoot-*:1.0 O2:1</reactants>
      <products>Csoot-*:1.0 CO:2.0</products>
    </reaction>

    <!-- reaction 0008    -->
    <reaction reversible="no" type="surface" id="0008">
      <equation>OH + Csoot-H + CB-CB3 =] Csoot-* + CO + H2</equation>
      <rateCoeff>
        <Arrhenius type="stick" species="OH">
           <A>1.300000E-01</A>
           <b>0.0</b>
           <E units="kcal/mol">0.000000</E>
        </Arrhenius>
      </rateCoeff>
      <reactants>Csoot-H:1 CB-CB3:1 OH:1.0</reactants>
      <products>H2:1 Csoot-*:1.0 CO:1</products>
    </reaction>
  </reactionData>
</ctml>