research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions
cantera/test/data/sofc-test.xml
Steven DeCaluwe 89fded32d4 Fixes ConstDensityThermo::standardConcentration() 
`ConstDensityThermo::standardConcentration(k)` is now calculated
as `density()/molecularWeight(k)`, rather than the previously
incorrect `molarDensity()`.

Note that this causes a problem for any species where
`molecularWeight(k)=0` (i.e. vacancies).  Such species should be
avoided, in this phase model.

For that reason, `sofc-test.xml` is changed so that the oxide bulk
is modeled as an `IdealSolidSolution`
2017-12-06 10:57:15 -05:00

446 lines
13 KiB
XML
Raw Blame History

<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase gas -->
<phase dim="3" id="gas">
<elementArray datasrc="elements.xml">H O N</elementArray>
<speciesArray datasrc="gri30.xml#species_data">H2 H2O N2 O2</speciesArray>
<state>
<temperature units="K">1073.15</temperature>
<pressure units="Pa">101325.0</pressure>
<moleFractions>H2:0.95, H2O:0.05</moleFractions>
</state>
<thermo model="IdealGas"/>
<kinetics model="GasKinetics"/>
<transport model="Mix"/>
</phase>
<!-- phase metal -->
<phase dim="3" id="metal">
<elementArray datasrc="elements.xml">E</elementArray>
<speciesArray datasrc="#species_data">electron</speciesArray>
<state>
<temperature units="K">1073.15</temperature>
<moleFractions>electron:1.0</moleFractions>
</state>
<thermo model="Metal">
<density units="kg/m3">9.0</density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- phase oxide_bulk -->
<phase dim="3" id="oxide_bulk">
<elementArray datasrc="elements.xml">O E</elementArray>
<speciesArray datasrc="#species_data">Ox VO**</speciesArray>
<state>
<temperature units="K">1073.15</temperature>
<pressure units="Pa">101325.0</pressure>
<moleFractions>Ox:0.95 VO**:0.05</moleFractions>
</state>
<thermo model="IdealSolidSolution">
<density units="g/cm3">0.7</density>
</thermo>
<standardConc model="unity"/>
<transport model="None"/> <kinetics model="none"/>
</phase>
<!-- phase metal_surface -->
<phase dim="2" id="metal_surface">
<elementArray datasrc="elements.xml">H O</elementArray>
<speciesArray datasrc="#species_data">(m) H(m) O(m) OH(m) H2O(m) </speciesArray>
<reactionArray datasrc="#reaction_data">
<include max="metal-*" min="metal-*"/>
</reactionArray>
<state>
<temperature units="K">973.0</temperature>
<coverages>(m):0.5 H(m):0.5</coverages>
</state>
<thermo model="Surface">
<site_density units="mol/cm2">2.6e-09</site_density>
</thermo>
<kinetics model="Interface"/>
<transport model="None"/>
<phaseArray>gas</phaseArray>
</phase>
<!-- phase oxide_surface -->
<phase dim="2" id="oxide_surface">
<elementArray datasrc="elements.xml">O H E</elementArray>
<speciesArray datasrc="#species_data">(ox) O''(ox) OH'(ox) H2O(ox)</speciesArray>
<reactionArray datasrc="#reaction_data">
<include max="oxide-*" min="oxide-*"/>
</reactionArray>
<state>
<temperature units="K">1073.15</temperature>
<coverages>O''(ox):2.0, (ox):0.0</coverages>
</state>
<thermo model="Surface">
<site_density units="mol/cm2">2e-09</site_density>
</thermo>
<kinetics model="Interface"/>
<transport model="None"/>
<phaseArray>gas oxide_bulk</phaseArray>
</phase>
<!-- phase tpb -->
<phase dim="1" id="tpb">
<elementArray datasrc="elements.xml">H O</elementArray>
<speciesArray datasrc="#species_data">(tpb)</speciesArray>
<reactionArray datasrc="#reaction_data">
<include max="edge-*" min="edge-*"/>
</reactionArray>
<state>
<temperature units="K">1073.15</temperature>
<coverages>(tpb):1.0 </coverages>
</state>
<thermo model="Edge">
<site_density units="mol/cm">5e-17</site_density>
</thermo>
<kinetics model="Edge"/>
<transport model="None"/>
<phaseArray>metal metal_surface oxide_surface</phaseArray>
</phase>
<!-- species definitions -->
<speciesData id="species_data">
<!-- species electron -->
<species name="electron">
<atomArray>E:1 </atomArray>
<charge>-1</charge>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kcal/mol">0.0</h0>
<s0 units="J/mol/K">0.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
<!-- species VO** -->
<species name="VO**">
<atomArray/>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">0.0</h0>
<s0 units="J/mol/K">0.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
<standardState>
<molarVolume>0.0018</molarVolume>
</standardState>
</species>
<!-- species Ox -->
<species name="Ox">
<atomArray>E:2 O:1 </atomArray>
<charge>-2</charge>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">-170.0</h0>
<s0 units="J/K/mol">50.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
<standardState>
<molarVolume>0.0018</molarVolume>
</standardState>
</species>
<!-- species (m) -->
<species name="(m)">
<atomArray/>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">0.0</h0>
<s0 units="J/mol/K">0.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
<!-- species H(m) -->
<species name="H(m)">
<atomArray>H:1 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">-35.0</h0>
<s0 units="J/mol/K">37.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
<!-- species O(m) -->
<species name="O(m)">
<atomArray>O:1 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">-220.0</h0>
<s0 units="J/mol/K">37.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
<!-- species OH(m) -->
<species name="OH(m)">
<atomArray>H:1 O:1 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">-198.0</h0>
<s0 units="J/mol/K">102.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
<!-- species H2O(m) -->
<species name="H2O(m)">
<atomArray>H:2 O:1 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">-281.0</h0>
<s0 units="J/mol/K">123.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
<!-- species O''(ox) -->
<species name="O''(ox)">
<atomArray>E:2 O:1 </atomArray>
<charge>-2</charge>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">-170.0</h0>
<s0 units="J/K/mol">50.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
<!-- species OH'(ox) -->
<species name="OH'(ox)">
<atomArray>H:1 E:1 O:1 </atomArray>
<charge>-1</charge>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">-220.0</h0>
<s0 units="J/mol/K">87.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
<!-- species (ox) -->
<species name="(ox)">
<atomArray/>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">0.0</h0>
<s0 units="J/mol/K">0.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
<!-- species H2O(ox) -->
<species name="H2O(ox)">
<atomArray>H:2 O:1 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="kJ/mol">-265.0</h0>
<s0 units="J/mol/K">98.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
<!-- species (tpb) -->
<species name="(tpb)">
<atomArray/>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.15</t0>
<h0 units="J/mol">0.0</h0>
<s0 units="J/mol/K">0.0</s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data">
<!-- reaction metal-rxn1 -->
<reaction reversible="yes" type="surface" id="metal-rxn1">
<equation>H2 + (m) + (m) [=] H(m) + H(m)</equation>
<rateCoeff>
<Arrhenius type="stick" species="H2">
<A>1.000000E-01</A>
<b>0</b>
<E units="kJ/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2:1.0 (m):2</reactants>
<products>H(m):2.0</products>
</reaction>
<!-- reaction metal-rxn2 -->
<reaction reversible="yes" type="surface" id="metal-rxn2">
<equation>O2 + (m) + (m) [=] O(m) + O(m)</equation>
<rateCoeff>
<Arrhenius type="stick" species="O2">
<A>1.000000E-01</A>
<b>0</b>
<E units="kJ/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>O2:1.0 (m):2</reactants>
<products>O(m):2.0</products>
</reaction>
<!-- reaction metal-rxn3 -->
<reaction reversible="yes" type="surface" id="metal-rxn3">
<equation>H2O + (m) [=] H2O(m)</equation>
<rateCoeff>
<Arrhenius type="stick" species="H2O">
<A>1.000000E+00</A>
<b>0</b>
<E units="kJ/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2O:1.0 (m):1</reactants>
<products>H2O(m):1.0</products>
</reaction>
<!-- reaction metal-rxn4 -->
<reaction reversible="yes" type="surface" id="metal-rxn4">
<equation>H(m) + O(m) [=] OH(m) + (m)</equation>
<rateCoeff>
<Arrhenius>
<A>5.000000E+21</A>
<b>0</b>
<E units="kJ/mol">100.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H(m):1.0 O(m):1</reactants>
<products>OH(m):1.0 (m):1</products>
</reaction>
<!-- reaction metal-rxn5 -->
<reaction reversible="yes" type="surface" id="metal-rxn5">
<equation>H(m) + OH(m) [=] H2O(m) + (m)</equation>
<rateCoeff>
<Arrhenius>
<A>5.000000E+19</A>
<b>0</b>
<E units="kJ/mol">40.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H(m):1.0 OH(m):1</reactants>
<products>H2O(m):1.0 (m):1</products>
</reaction>
<!-- reaction metal-rxn6 -->
<reaction reversible="yes" type="surface" id="metal-rxn6">
<equation>OH(m) + OH(m) [=] H2O(m) + O(m)</equation>
<rateCoeff>
<Arrhenius>
<A>5.000000E+20</A>
<b>0</b>
<E units="kJ/mol">100.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>OH(m):2.0</reactants>
<products>H2O(m):1.0 O(m):1</products>
</reaction>
<!-- reaction oxide-vac -->
<reaction reversible="yes" type="surface" id="oxide-vac">
<equation>(ox) + Ox [=] VO** + O''(ox)</equation>
<rateCoeff>
<Arrhenius>
<A>5.000000E+05</A>
<b>0.0</b>
<E units="kJ/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>(ox):1.0 Ox:1</reactants>
<products>O''(ox):1 VO**:1.0</products>
</reaction>
<!-- reaction oxide-water -->
<reaction reversible="yes" type="surface" id="oxide-water">
<equation>H2O(ox) [=] H2O + (ox)</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+14</A>
<b>0.0</b>
<E units="kJ/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2O(ox):1.0</reactants>
<products>H2O:1.0 (ox):1</products>
</reaction>
<!-- reaction oxide-oh -->
<reaction reversible="yes" type="surface" id="oxide-oh">
<equation>H2O(ox) + O''(ox) [=] OH'(ox) + OH'(ox)</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+13</A>
<b>0.0</b>
<E units="kJ/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2O(ox):1.0 O''(ox):1</reactants>
<products>OH'(ox):2.0</products>
</reaction>
<!-- reaction edge-f2 -->
<reaction reversible="yes" type="edge" id="edge-f2">
<equation>H(m) + O''(ox) [=] (m) + electron + OH'(ox)</equation>
<rateCoeff>
<Arrhenius>
<A>5.000000E+10</A>
<b>0.0</b>
<E units="kJ/mol">120.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>O''(ox):1 H(m):1.0</reactants>
<products>OH'(ox):1 electron:1 (m):1.0</products>
</reaction>
<!-- reaction edge-f3 -->
<reaction reversible="yes" type="edge" id="edge-f3">
<equation>O(m) + (ox) + 2 electron [=] (m) + O''(ox)</equation>
<rateCoeff>
<electrochem beta="0.5"/>
<Arrhenius>
<A>5.000000E+10</A>
<b>0.0</b>
<E units="kJ/mol">120.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>(ox):1 O(m):1.0 electron:2.0</reactants>
<products>O''(ox):1 (m):1.0</products>
</reaction>
</reactionData>
</ctml>
Reference in a new issue View git blame Copy permalink