cantera/test_problems/cathermo/ims/WaterPlusSolutes.xml

<?xml version="1.0"?>
<ctml>

  <phase id="WaterPlusSolutes" dim="3">
    <state>
      <temperature units="K">300</temperature>
    </state>
    <!-- thermo model identifies the inherited class 
         from ThermoPhase that will handle the thermodynamics.
      -->
    <thermo model="IdealMolalSoln">
       <standardConc model="solvent_volume" />
       <solvent> H2O(l) </solvent>
    </thermo>
    <elementArray datasrc="elements.xml"> 
       O  H C Fe Ca N S
    </elementArray>
    <speciesArray datasrc="#species_waterSolution">
    H2O(l) CO2(aq) H2S(aq) CH4(aq) C6H6(aq)
    </speciesArray>
  </phase>

  <!-- species data 
       Note that these entries are for demonstration only, and the thermo
       is made up.
  -->

  <speciesData id="species_waterSolution">

    <species name="H2O(l)">
      <note>This corresponds to new soot</note>
      <atomArray>H:2 O:1 </atomArray>
      <thermo>
       <NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
         <floatArray size="7" title="low">
           2.344331120E+000,  7.980520750E-003, -1.947815100E-005,
           2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
           6.830102380E-001
          </floatArray>
        </NASA>
        <NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
          <floatArray size="7" title="high">
           3.337279200E+000, -4.940247310E-005,  4.994567780E-007,
          -1.795663940E-010,  2.002553760E-014, -9.501589220E+002,
          -3.205023310E+000
          </floatArray>
        </NASA>
      </thermo>
      <standardState model="constant_incompressible"> 
         <molarVolume> 1.5 </molarVolume>
      </standardState>
    </species>

    <species name="CO2(aq)">
      <atomArray> C:1 O:2 </atomArray>
      <thermo>
       <NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
         <floatArray size="7" title="low">
           2.344331120E+000,  7.980520750E-003, -1.947815100E-005,
           2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
           6.830102380E-001
          </floatArray>
        </NASA>
        <NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
          <floatArray size="7" title="high">
           3.337279200E+000, -4.940247310E-005,  4.994567780E-007,
          -1.795663940E-010,  2.002553760E-014, -9.501589220E+002,
          -3.205023310E+000
          </floatArray>
        </NASA>
      </thermo>
      <standardState model="constant_incompressible"> 
         <molarVolume> 1.3 </molarVolume>
      </standardState>
    </species>

    <species name="H2S(aq)">
      <atomArray> H:2 S:1 </atomArray>
      <thermo>
       <NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
         <floatArray size="7" title="low">
           2.344331120E+000,  7.980520750E-003, -1.947815100E-005,
           2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
           6.830102380E-001
          </floatArray>
        </NASA>
        <NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
          <floatArray size="7" title="high">
           3.337279200E+000, -4.940247310E-005,  4.994567780E-007,
          -1.795663940E-010,  2.002553760E-014, -9.501589220E+002,
          -3.205023310E+000
          </floatArray>
        </NASA>
      </thermo>
      <standardState model="constant_incompressible"> 
         <molarVolume> 0.1 </molarVolume>
      </standardState>
     </species>

    <species name="CH4(aq)">
      <atomArray> C:1 H:4 </atomArray>
      <thermo>
       <NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
         <floatArray size="7" title="low">
           2.344331120E+000,  7.980520750E-003, -1.947815100E-005,
           2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
           6.830102380E-001
          </floatArray>
        </NASA>
        <NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
          <floatArray size="7" title="high">
           3.337279200E+000, -4.940247310E-005,  4.994567780E-007,
          -1.795663940E-010,  2.002553760E-014, -9.501589220E+002,
          -3.205023310E+000
          </floatArray>
        </NASA>
      </thermo>
      <standardState model="constant_incompressible"> 
         <molarVolume> 0.1 </molarVolume>
      </standardState>
     </species>

    <species name="C6H6(aq)">
      <atomArray> C:6 H:6 </atomArray>
      <thermo>
       <NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
         <floatArray size="7" title="low">
           2.344331120E+000,  7.980520750E-003, -1.947815100E-005,
           2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
           6.830102380E-001
          </floatArray>
        </NASA>
        <NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
          <floatArray size="7" title="high">
           3.337279200E+000, -4.940247310E-005,  4.994567780E-007,
          -1.795663940E-010,  2.002553760E-014, -9.501589220E+002,
          -3.205023310E+000
          </floatArray>
        </NASA>
      </thermo>
      <standardState model="constant_incompressible"> 
         <molarVolume> 0.1 </molarVolume>
      </standardState>
     </species>

  </speciesData>

  <!-- reaction data -->
  <reactionData id="reactions_solidSolution" model="SolidKinetics" submodel="SolidKinetics_0">
    <standardConc model="solvent_volume" />

    <!-- reaction 1 -->
    <reaction id="bulk_rxn_1" reversible="yes">
      <equation>C2H2-graph [=] H2-solute + 2 C-graph</equation>
      <reactants> C2H2-graph:1 </reactants>
      <products>H2-solute:1 C-graph:2 </products>
      <rateCoeff>
        <Arrhenius order="1">
	 <A> 1.0E10 </A>
	 <b> 0.0    </b>
	 <E units="cal/mol"> 10000. </E>
        </Arrhenius>
      </rateCoeff>
    </reaction>

  </reactionData>
</ctml>