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

  <!-- phase carbondioxide     -->
  <phase dim="3" id="carbondioxide">
    <elementArray datasrc="elements.xml">C O H N </elementArray>
    <speciesArray datasrc="#species_data">CO2  H2O H2 CO CH4 O2 N2 </speciesArray>
    <reactionArray datasrc="#reaction_data"/>
    <state>
      <temperature units="K">300.0</temperature>
      <pressure units="Pa">101325.0</pressure>
      <moleFractions>CO2:0.99, H2:0.01</moleFractions>
    </state>
    <thermo model="RedlichKwongMFTP">
      <activityCoefficients>
        <pureFluidParameters species="CO2">
           <a_coeff model="linear_a" units="Pa-cm6/mol2">
             6.45714e+12, 0
             </a_coeff>
           <b_coeff units="cm3/mol">
             29.65792
             </b_coeff>
        </pureFluidParameters>
        <pureFluidParameters species="H2O">
           <a_coeff model="linear_a" units="Pa-cm6/mol2">
             1.42674e+13, 0
             </a_coeff>
           <b_coeff units="cm3/mol">
             21.12706
             </b_coeff>
        </pureFluidParameters>
        <pureFluidParameters species="H2">
           <a_coeff model="linear_a" units="Pa-cm6/mol2">
             1.43319e+11, 0
             </a_coeff>
           <b_coeff units="cm3/mol">
             18.42803
             </b_coeff>
        </pureFluidParameters>
        <pureFluidParameters species="CO">
           <a_coeff model="linear_a" units="Pa-cm6/mol2">
             1.6202612e+12, 0
             </a_coeff>
           <b_coeff units="cm3/mol">
             25.83591
             </b_coeff>
        </pureFluidParameters>
        <pureFluidParameters species="CH4">
           <a_coeff model="linear_a" units="Pa-cm6/mol2">
             3.22224e+12, 0
             </a_coeff>
           <b_coeff units="cm3/mol">
             29.8483
             </b_coeff>
        </pureFluidParameters>
        <pureFluidParameters species="O2">
           <a_coeff model="linear_a" units="Pa-cm6/mol2">
             1.73132e+12, 0
             </a_coeff>
           <b_coeff units="cm3/mol">
             22.04783
             </b_coeff>
        </pureFluidParameters>
        <pureFluidParameters species="N2">
           <a_coeff model="linear_a" units="Pa-cm6/mol2">
             1.55976e+12, 0
             </a_coeff>
           <b_coeff units="cm3/mol">
             26.81725
             </b_coeff>
        </pureFluidParameters>
        <crossFluidParameters species2="H2O" species1="CO2">
           <a_coeff model="linear_a" units="Pa-cm6/mol2">
             7.897e+12, 0
             </a_coeff>
        </crossFluidParameters>
      </activityCoefficients>
    </thermo>
    <transport model="Multi"/>
    <kinetics model="GasKinetics"/>
  </phase>

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

    <!-- species H2    -->
    <species name="H2">
      <atomArray>H:2 </atomArray>
      <note>TPIS78</note>
      <thermo>
        <NASA Tmax="1000.0" P0="100000.0" 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 Tmax="3500.0" P0="100000.0" 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>
        <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
        <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
      </transport>
    </species>

    <!-- species CO    -->
    <species name="CO">
      <atomArray>O:1 C:1 </atomArray>
      <note>TPIS79</note>
      <thermo>
        <NASA Tmax="1000.0" P0="100000.0" Tmin="200.0">
           <floatArray name="coeffs" size="7">
             3.579533470E+00,  -6.103536800E-04,   1.016814330E-06,   9.070058840E-10, 
             -9.044244990E-13,  -1.434408600E+04,   3.508409280E+00</floatArray>
        </NASA>
        <NASA Tmax="3500.0" P0="100000.0" Tmin="1000.0">
           <floatArray name="coeffs" size="7">
             2.715185610E+00,   2.062527430E-03,  -9.988257710E-07,   2.300530080E-10, 
             -2.036477160E-14,  -1.415187240E+04,   7.818687720E+00</floatArray>
        </NASA>
      </thermo>
      <transport model="gas_transport">
        <string title="geometry">linear</string>
        <LJ_welldepth units="K">98.100</LJ_welldepth>
        <LJ_diameter units="A">3.650</LJ_diameter>
        <dipoleMoment units="Debye">0.000</dipoleMoment>
        <polarizability units="A3">1.950</polarizability>
        <rotRelax>1.800</rotRelax>
        <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
        <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
      </transport>
    </species>

    <!-- species N2    -->
    <species name="N2">
      <atomArray>N:2 </atomArray>
      <note>121286</note>
      <thermo>
        <NASA Tmax="1000.0" P0="100000.0" Tmin="300.0">
           <floatArray name="coeffs" size="7">
             3.298677000E+00,   1.408240400E-03,  -3.963222000E-06,   5.641515000E-09, 
             -2.444854000E-12,  -1.020899900E+03,   3.950372000E+00</floatArray>
        </NASA>
        <NASA Tmax="5000.0" P0="100000.0" Tmin="1000.0">
           <floatArray name="coeffs" size="7">
             2.926640000E+00,   1.487976800E-03,  -5.684760000E-07,   1.009703800E-10, 
             -6.753351000E-15,  -9.227977000E+02,   5.980528000E+00</floatArray>
        </NASA>
      </thermo>
      <transport model="gas_transport">
        <string title="geometry">linear</string>
        <LJ_welldepth units="K">97.530</LJ_welldepth>
        <LJ_diameter units="A">3.620</LJ_diameter>
        <dipoleMoment units="Debye">0.000</dipoleMoment>
        <polarizability units="A3">1.760</polarizability>
        <rotRelax>4.000</rotRelax>
        <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
        <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
      </transport>
    </species>

    <!-- species O2    -->
    <species name="O2">
      <atomArray>O:2 </atomArray>
      <note>TPIS89</note>
      <thermo>
        <NASA Tmax="1000.0" P0="100000.0" 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 Tmax="3500.0" P0="100000.0" 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>
        <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
        <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
      </transport>
    </species>

    <!-- species CO2    -->
    <species name="CO2">
      <atomArray>O:2 C:1 </atomArray>
      <note>L 7/88</note>
      <thermo>
        <NASA Tmax="1000.0" P0="100000.0" Tmin="200.0">
           <floatArray name="coeffs" size="7">
             2.356773520E+00,   8.984596770E-03,  -7.123562690E-06,   2.459190220E-09, 
             -1.436995480E-13,  -4.837196970E+04,   9.901052220E+00</floatArray>
        </NASA>
        <NASA Tmax="3500.0" P0="100000.0" Tmin="1000.0">
           <floatArray name="coeffs" size="7">
             3.857460290E+00,   4.414370260E-03,  -2.214814040E-06,   5.234901880E-10, 
             -4.720841640E-14,  -4.875916600E+04,   2.271638060E+00</floatArray>
        </NASA>
      </thermo>
      <transport model="gas_transport">
        <string title="geometry">linear</string>
        <LJ_welldepth units="K">244.000</LJ_welldepth>
        <LJ_diameter units="A">3.760</LJ_diameter>
        <dipoleMoment units="Debye">0.000</dipoleMoment>
        <polarizability units="A3">2.650</polarizability>
        <rotRelax>2.100</rotRelax>
        <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
        <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
      </transport>
    </species>

    <!-- species CH4    -->
    <species name="CH4">
      <atomArray>H:4 C:1 </atomArray>
      <note>L 8/88</note>
      <thermo>
        <NASA Tmax="1000.0" P0="100000.0" Tmin="200.0">
           <floatArray name="coeffs" size="7">
             5.149876130E+00,  -1.367097880E-02,   4.918005990E-05,  -4.847430260E-08, 
             1.666939560E-11,  -1.024664760E+04,  -4.641303760E+00</floatArray>
        </NASA>
        <NASA Tmax="3500.0" P0="100000.0" Tmin="1000.0">
           <floatArray name="coeffs" size="7">
             7.485149500E-02,   1.339094670E-02,  -5.732858090E-06,   1.222925350E-09, 
             -1.018152300E-13,  -9.468344590E+03,   1.843731800E+01</floatArray>
        </NASA>
      </thermo>
      <transport model="gas_transport">
        <string title="geometry">nonlinear</string>
        <LJ_welldepth units="K">141.400</LJ_welldepth>
        <LJ_diameter units="A">3.750</LJ_diameter>
        <dipoleMoment units="Debye">0.000</dipoleMoment>
        <polarizability units="A3">2.600</polarizability>
        <rotRelax>13.000</rotRelax>
        <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
        <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
      </transport>
    </species>

    <!-- species H2O    -->
    <species name="H2O">
      <atomArray>H:2 O:1 </atomArray>
      <note>L 8/89</note>
      <thermo>
        <NASA Tmax="1000.0" P0="100000.0" 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 Tmax="3500.0" P0="100000.0" 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">1.850</dipoleMoment>
        <polarizability units="A3">0.000</polarizability>
        <rotRelax>4.000</rotRelax>
        <dispersion_coefficient units="A5">0.000</dispersion_coefficient>
        <quadrupole_polarizability units="A5">0.000</quadrupole_polarizability>
      </transport>
    </species>
  </speciesData>
  <reactionData id="reaction_data">

    <!-- reaction 0001    -->
    <reaction id="0001" reversible="yes">
      <equation>CO2 + H2 [=] CO + H2O</equation>
      <rateCoeff>
        <Arrhenius>
           <A>1.200000E+00</A>
           <b>0</b>
           <E units="cal/mol">0.000000</E>
        </Arrhenius>
      </rateCoeff>
      <reactants>H2:1 CO2:1.0</reactants>
      <products>H2O:1 CO:1.0</products>
    </reaction>
  </reactionData>
</ctml>
